Spectraplusv3 For s8t Doc-m80-Exx109 v1

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SPECTRA
User Manual
SPECTRAplus for S8 TIGER

Software Package for X-ray Spectrometers
Version 3
Original Instructions
XRF
Innovation with Integrity
The reproduction, transmission or use of this document or its contents is not permitted without express written
authority. Offenders will be liable for damages. All rights reserved.
We have checked the contents of this manual for agreement with the hardware and software described. Since
deviations cannot be precluded entirely, we cannot guarantee full agreement. However, the data in this manual are
reviewed regularly and any necessary corrections are included in subsequent editions. Suggestions for improvement
are welcome.
All configurations and specifications are subject to change without notice.
Order no. DOC-M80-EXX109. Version 1. October 30, 2013.
© 2013 Bruker AXS GmbH, Karlsruhe, Germany.
All trademarks and registered trademarks are the sole property of their respective owners.
Printed in the Federal Republic of Germany.
Bruker AXS GmbH

Östliche Rheinbrückenstr. 49
76187 Karlsruhe, Germany
Tel. +49 721 5 09 97-0
Fax +49 721 5 09 97-56 54
info@bruker-axs.de
www.bruker.com
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SPECTRA V3 for S8 TIGER
Register
Getting Started 1
LOADER 2
EVAL2 3
APPLICATION WIZARD 4
METHOD WIZARD 5
APPLICATION SETUP 6
RESULTS MANAGER 7
MODULES 8
SAMPLEDEF 9
SYSTEMCONFIGURATION 10
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Register SPECTRAplus V3 for S8 TIGER
(intentionally left blank)
2 of 2 DOC-M80-EXX109 V1 — 11-2013
Introduction
Contents
1 Installing SPECTRAplus ......................................................................... 3
2 Starting with SPECTRAplus ................................................................... 5
3 SPECTRAplus LAUNCHER ..................................................................... 7

3.1 Aim of SPECTRAplus LAUNCHER ............................................................... 7
3.2 Managing Operators ...................................................................................... 8
3.3 Logging On and Logging Off ........................................................................ 8
3.4 Logging under Different Windows Accounts .............................................. 9
3.5 Using SPECTRAplus LAUNCHER ................................................................. 10
3.5.1 SPECTRAplus LAUNCHER toolbar ................................................ 10
3.5.2 SPECTRAplus LAUNCHER menu .................................................. 11
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Contents SPECTRA V3 - Introduction
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1. Installing SPECTRAplus
The installation must be performed under the Administrator account.
The installation procedure needs the Administrator access rights to install some dynamic librar-
ies (DLL files), especially those concerning the management of the databases, and some regis-
try keys1, e.g. those in the DEFAULT folder.
If you do not have access to the Administrator account, please ask your computer depart-
ment/network manager to assist you for this operation.
For the installation, please refer to the “Installation notes” delivered as a separate paper docu-
ment with SPECTRAplus, and the documents READMEFIRST.TXT and INSTALLATION.PDF on
the installation CD-ROM.
1 environment variables and parameters that are linked to a specific account
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Installing SPECTRAplus SPECTRA V3 - Introduction
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2. Starting with SPECTRA
This section describes how to start using SPECTRAplus. In the following, we assume that a new
spectrometer from Bruker AXS has just been installed in your laboratory, and that you are keen
to get your first analytical results
Intial logon
SPECTRAplus uses a log on procedure to allow data traceability and to prevent modifications by
unauthorized users. In the most secured mode, every user has to log on before using
SPECTRAplus, and to log off when he or she leaves the computer; additionally, there is an auto-
matic log off procedure after a delay without any action.
This is not mandatory. When this feature is not used, the option chosen is to never log off, i.e.
the same operator name is used whatever the “real” operator and everyone can use
SPECTRAplus. The login operation usually thus has to be performed after the installation, and
possibly after maintenance (repair, upgrade), or if someone accidentally logs off.
Anyway, this has to be performed at least once. The first time SPECTRAplus is started, two error
messages appear when MEAS 8P and SPECTRAplus LAUNCHER start (see Figure 1).
Figure 1: Error message prompting to log on
A Click on OK for the MEAS8P message and click on Cancel on the SPECTRAplus
LAUNCHER message.
 The SPECTRAplus Login dialog box shows up.
The first time:
B Type “Admin” (with an uppercase A) in the User name text box
C Type “admin” (with a lowercase A) in the Password dialog box.
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Starting with SPECTRAplus SPECTRA V3 - Introduction
Figure 2: SPECTRAplus Login dialog box
You can change this password in SYSTEM CONFIGURATION, in the Users and Password tab
(see section 3.2 “Managing Operators”, page 8).
SPECTRAplus LAUNCHER must be started:
A Select Program in the Start menu
B Select Spectraplus LAUNCHER in this list
Table 1
Shortcut Icon Task name Folder Section #
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SPECTRA LAUNCHER t SPECTRA LAUNCHER.EXE after the
introduction
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3. SPECTRA LAUNCHER
3.1. Aim of SPECTRAplus LAUNCHER
SPECTRAplus LAUNCHER is a toolbar that allows a fast access to the different parts of the soft-
ware. Additionally, it can be used to log on and log off.
SPECTRAplus stores the name of the operator with the result of a measurement, allowing the
traceability of the data. Additionally, all the programs may not be accessible to all the users.
Therefore, operator has to "log on" (or "log in"), i.e. to declare who is currently using the com-
puter, before working; and has to "log off" (or "log out"), i.e. to declare to the system that the
following operations will not be performed by him/her, before to leave. SPECTRAplus will refuse
to work if nobody is logged.
If this feature is not of interest, it is possible to have only one operator name (e.g. the name of
the laboratory), and to always stay logged with this name: just log on after the installation, and
never log out. The logged operator name will stay even when leaving the Windows session, or
when restarting the computer.
The name of the operator currently logged is stored in the Measure.mdb database when the
following operations are performed:
 When a measurement is started.
 When the concentrations are computed by an interactive evaluation with EVAL2, and the
evaluation results are stored the database (by clicking the → Data Base button in EVAL2).
The name of the operator can be included in the display and printing of the results: when setting
a results formatting with in RESULTS MANAGER mode,
A go to the Modules/Input/Database tab, and
B include the SampleEvaluationOperator and SampleMeasureOperator fields in the

mapping.
After the installation of SPECTRAplus, the log on is mandatory when the programs are started
for the first time.
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SPECTRAplus LAUNCHER SPECTRA V3 - Introduction
3.2. Managing Operators
The management of operators is made in SYSTEM CONFIGURATION, in the Users view.
Figure 3: Users management in SYSTEM CONFIGURATION
See the related documentation for more information.
3.3. Logging On and Logging Off
When no operator is logged, then the SPECTRAplus Login dialog box show up when a program
is started.
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SPECTRA V3 - Introduction SPECTRAplus LAUNCHER
When an operator logged off while SPECTRAplus LAUNCHER was started, then all the buttons
turn to gray and cannot be used, except for the Login button; press this button to open the
SPECTRAplus Login dialog box.
To log off, the user must click on the Name button of SPECTRAplus LAUNCHER (the button car-
ries the name of the user that is currently logged). The user can choose to:
 Log on with a different user name, choose Select a user (Login dialog); this can be useful
when someone is logged as an Administrator and wants to log with a user name that is not
Administrator;
 Logout (self explanatory)
 Logout and exit: log out and close SPECTRAplus LAUNCHER
Figure 5: Change User dialog box
3.4. Logging under Different Windows Accounts
The list of all operator names that is created with SYSTEM CONFIGURATION is available on
every Windows account on the computer. However, the current operator name is not kept when
switching from one Windows account to another. This can be useful when having several users
working on the same computer: you only need to create for each of them a dedicated Windows
account and associate with this account an operator name by means of the login procedure.
The SPECTRAplus log in procedure must then only be run at the first time. The users never log in
or off with SPECTRAplus; it is automatically performed every time the users log in the Windows
account and leave it.
If you always use the same Windows account, it is thus possible to keep the same operator
name all the time. This simplification is useful when the results’ tracking is not mandatory. It is
as well possible to work with several accounts, and to define and log the same operator on
every account.
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3.5. Using SPECTRAplus LAUNCHER
3.5.1. SPECTRAplus LAUNCHER toolbar
Figure 6: SPECTRAplus LAUNCHER toolbar
The SPECTRAplus LAUNCHER toolbar allows a fast access to the main parts of the software:
 The Measurement gives access to the LOADER program to measure samples;

 The Results button gives access to the Results monitor program to display the
measurements results;
 The Evaluation button gives access to the Eval2 program to perform the interactive
evaluation of selected samples;
 The Application button gives access to the Application Wizard program to create a
calibration;
 The Tools button permits to display a menu giving access to different programs to create
measurement methods, modules…
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SPECTRA V3 - Introduction SPECTRAplus LAUNCHER
3.5.2. SPECTRAplus LAUNCHER menu
When clicking on the icon at the top left of the SPECTRAplus LAUNCHER toolbar, a menu is dis-
played. This menu gives access to a language selection option and to other options related to
the use of SPECTRAplus LAUNCHER.
Figure 7: SPECTRAplus LAUNCHER menu
Language Selection Option
SPECTRAplus software is available in several languages.

One language is chosen when installing the software. Nevertheless it is possible to switch to
another language whenever you want.
For this:
A Display the SPECTRAplus LAUNCHER menu
B Click the Select Language option: the Select Spectra Language dialog box is displayed.
C Select the language of your choice in the drop-down list.
D Click OK.
All the SPECTRA applications need to be closed and restarted.
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Table 2
Option Description
Move To move the SPECTRAplus LAUNCHER window
Minimize To move the SPECTRAplus LAUNCHER window
Close To close SPECTRAplus LAUNCHER
About SPECTRAplus LAUNCHER To have information about SPECTRAplus LAUNCHER
program
Always on top To keep SPECTRAplus LAUNCHER window always on
top of other windows
Not on top To hide SPECTRAplus LAUNCHER window when work-
ing in another window
Automatic Display on top or not automatically chosen.
Close Window after Apply Self explanatory.
Use drive letters from database Self explanatory.
Force logout on exit To force the user to log out before closing SPECTRAplus
LAUNCHER.
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LOADER
Contents
1. Introduction ........................................................................................... 3
2. How to Create Routine Specimens on the LOADER.......................... 5

2.1. How to Create New Specimens Using the ANALYSIS WIZARD ................. 5
2.1.1. Creating Groups of Applications/Templates .................................... 8
2.2. How to Create New Specimens Using the Flexi-Grid ................................ 10
3. How to Create Reference Specimens on the LOADER.................... 15

3.1. How to Create Calibration Standards on the LOADER ............................. 15
3.2. How to Create Drift Correction Standards on the LOADER ..................... 17
3.2.1. Principles of Drift Correction Measurements ................................. 17
3.2.2. Creating Drift Correction Standards on the LOADER .................... 18
3.3. How to Create Control Specimens on the LOADER.................................. 21
3.3.1. Definition of a Control Measurement ............................................. 21
3.3.2. Creating Control Specimens on the LOADER ............................... 21
4. How to Send Specimens to the Measurement Process .................. 24

4.1. How to Start Measurements ........................................................................ 25
4.1.1. Display of a Sample Sent to Measurement ................................... 26
4.1.2. Display of the Results ................................................................... 26
4.1.3. How to Stop a Measurement ......................................................... 29
4.1.4. How to Remove Samples .............................................................. 30
4.2. How to Manage the Measurement Queue .................................................. 31
4.3. How to View the Spectrum during Measurement ...................................... 32
5. Measurement Functionalities ............................................................ 33

5.1. How to Perform Repetitive Measurements ................................................ 33
5.2. How to Duplicate Samples .......................................................................... 34
5.3. How to Perform Several Measurements on the Same Sample ................. 36
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Contents SPECTRA V3 - LOADER
5.4. How to Schedule Measurements ................................................................ 37
6. Protection Functionalities .................................................................. 41

6.1. How to Control User Privileges .................................................................. 41
6.2. Protected Areas ........................................................................................... 41
6.3. Alarms 43
7. How to Print Online Specimens and Results ................................... 45

7.1. How to Print Online Specimens .................................................................. 45
7.2. How to Print Results .................................................................................... 46
7.3. How to Configure the Print Settings........................................................... 47
7.3.1. Report Layout Tab ........................................................................ 48
7.3.2. Header/Footer Tab ........................................................................ 49
7.3.3. Parts Tab....................................................................................... 50
7.3.4. Watermark Tab ............................................................................. 51
8. Appendix.............................................................................................. 53

A Menus............................................................................................................ 53
A.1 File Menu ...................................................................................... 53
A.2 Edit Menu ...................................................................................... 53
A.3 View Menu .................................................................................... 54
A.4 Online Specimens Menu ............................................................... 54
A.5 WIZARD Menu .............................................................................. 54
A.6 Help menu ..................................................................................... 55
B Managing the LOADER Workspace ............................................................ 55
C Customizing Tables ..................................................................................... 56
D Using Removable Trays .............................................................................. 57
D.1 Creating Trays............................................................................... 58
D.2 Editing and Deleting Trays ............................................................ 60
D.3 Loading Trays ............................................................................... 61
9. Index..................................................................................................... 63
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1. Introduction
LOADER is the measurement editor; this is where you declare the name of the sample, the
measurement method to use, etc. Moreover, LOADER provides a virtual display of the sample
magazine status. When you declare new samples to measure, they are placed on the virtual
display, so you can check that display on the screen corresponds to the arrangement of sam-
ples in the sample magazine, and then run the measurement job on desired samples.
Figure 1: LOADER screen
LOADER is started from SPECTRA LAUNCHER by clicking the Measure button.
Figure 2: SPECTRAplus LAUNCHER
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Introduction SPECTRA V3 - LOADER
It is also started from APPLICATION WIZARD for measuring standards when building an appli-
cation.
Figure 3: Starting LOADER from APPLICATION WIZARD
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2. How to Create Routine Specimens on the
LOADER
There are two ways to create new specimens on the LOADER:
 Using the Flexi-Grid: table style definition

 Using the ANALYSIS WIZARD : step-by-step definition
2.1. How to Create New Specimens Using the

ANALYSIS WIZARD
The ANALYSIS WIZARD guides you step by step through the definition of new specimens.
A Start with selecting an empty position on the virtual loader.
B On the ANALYSIS WIZARD tab, select the desired Application or Template for the meas-
urement by clicking the corresponding button in the list of Applications or respectively in the
list of Templates.
Figure 4: ANALYSIS WIZARD tab
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How to Create Routine Specimens on the LOADER SPECTRA V3 - LOADER
C On the ANALYSIS WIZARD tab, select the desired Application or Template for the meas-
urement by clicking the corresponding button in the list of Applications or respectively in the
list of Templates.
 The ANALYSIS WIZARD window will be displayed as shown below.
Figure 5:
D Click the Next button to go to the first step.
Figure 6
E Enter the sample name in the Specimen ID field. Then
F Click the Next button.
 In this example, no more information is required, there is only one step.
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SPECTRA V3 - LOADER How to Create Routine Specimens on the LOADER
Figure 7
To complete the sample creation, you can either:
G Click the Finish button.

 The sample will be added to the virtual loader but its measurement will not be started.
— or —
click the Add to queue button.
 The sample will be added to the virtual loader and to the measurement queue. It will be
measured immediately if there is no other measurement started. Else the sample will be
measured once all the previously started measurements will be finished.
Figure 8: Sample newly created on the virtual loader
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Note
The number of steps varies according to the template used. Just follow the steps and
enter the information required at each step.
A new specimen can also be created directly from the virtual Loader
A Using the New specimen button or command.

 After selecting an application or template the ANALYSIS WIZARD will be opened.
Figure 9
2.1.1. Creating Groups of Applications/Templates
It is possible to organize Applications/Templates in groups. To do so:
A Click the Add Group… button at the bottom of the ANALYSIS WIZ-
ARD tab.
 The Add Group dialog box will be displayed.
Figure 10
B Enter the desired group name and click OK.
 The group will be added to the ANALYSIS WIZARD tab.
C Click the Organize button (double-arrow button) to open the Organize Groups dialog box
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D and choose the applications/templates to add to the group.
Figure 11
E Select the desired Applications/Templates in the lists and
F Click the Add button to add them to the group.
Figure 12
G Click OK.
 The Applications/Templates buttons will be added to the group.
Figure 13
Groups can be removed by clicking the Remove Group… button.
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2.2. How to Create New Specimens Using the

Flexi-Grid
The Flexi-Grid is a kind of table editor which allows creating new specimens.
Figure 14: Flexi-Grid tab
To create new samples, proceed as follows:
A Click <Create new specimen> on the grid:

 all the available templates will be displayed.
B Select a template in the drop-down list, for example _Routine-Vac.

 The editing table will display the corresponding input fields.
Figure 15
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C Enter the required information for the measurement. In the case of the _Routine-Vac tem-
plate, enter the Specimen ID and the Analytical Method.
D Press Enter.
Note
According to the template used, there can be more input fields to be filled.
If a value is not known when defining a specimen, enter a ? in the corresponding text
field.
You will be able to enter the missing values before, during or after the measurement.
The specimen will then be evaluated.
Figure 16
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E Set the priority by selecting in the drop-down list if needed.
F Click the Load Selection button:

 the sample will be loaded to the virtual
Figure 17
When a new specimen has been created, the corresponding measurement information is given
in the New Specimen table below the virtual LOADER. Some of the parameters can be modi-
fied before starting the measurement.
Figure 18
Note
Using the Offline specimens list (Show Offline Specimens option on the View
menu) can be useful when the user does not know where the samples will be physi-
cally positioned on the loader. He can create the samples, position them physically
on the loader and then load the virtual samples on the virtual loader accordingly.
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Table 1
Setting Description
ID Name of the selected specimen. It can be edited.
App. Name of the application used for the measurement
Information
Type of measurement: standard, control specimen or routine

Type
measurement.
Set the priority by clicking the drop-down button and selecting the
Priority desired priority for the specimen — High, Normal or Low. Then
click the Apply button at the bottom of the table.
Time scheduled for the start of the measurement. It is possible to
set a schedule for the sample measurement. To open the “Set
Schedule
Start schedule” dialog box, click the Browse button. See section 5.4
“How to Schedule Measurements”, page 37 for more details. By
default, no schedule is set.
End Time scheduled for the end of the measurement.
Go to section 4.1 “How to Start Measurements”, page 25 to know how to start the measurement.
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3. How to Create Reference Specimens on
the LOADER
3.1. How to Create Calibration Standards on the

LOADER
With LOADER, you can measure standard samples which have been previously set with AP-
PLICATION WIZARD and which are stored in the Calibration database (its name is Fluo.MDB).
For that, you need to import these standard samples from the Calibration database onto the
LOADER display.
To measure standard samples:
A Go to the Reference Specimens tab.
B Go then to the Calibration standards tab.
C Select the desired application in the Application drop-down list.
 LOADER will display all the corresponding Calibration Standards and Drift Standards.
D Set the options in the Options table.
Figure 19: Calibration Standards tab
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How to Create Reference Specimens on the Loader SPECTRA V3 - LOADER
Table 2
Option Description
Multiplication factor that is applied to all measurement times defined in
Time scale
the measurement method
If the check box is selected, all the lines defined in the measurement
Measure all lines method will be measured. Else only the lines corresponding to the
current reference sample will be measured. It is selected by default.
Automatic Evalua- If the check box is selected, the sample will be automatically evaluat-
tion ed. It is not selected by default.
Click the drop-down button and select the desired measuring mode:
◦ Normal: the peaks will be measured with the measurement mode
selected in the measurement method
Measuring Mode
◦ Force scan: the peaks will be measured in scan mode
◦ Force scan + PHA: a Pulse Height Analysis will be performed in
addition to the scan measurement
E Set the measurement priority by clicking the drop-down button and selecting the desired
priority for the specimen — High, Normal or Low.
F Select the position where you want to import the standard samples.
G If you do not want to import all the listed standard samples, multi-select the standard sam-
ples that you want to import.
H Click the Load All button to load all the standard samples or the Load selection button to
load a selection of samples.
 The standard samples will be displayed on the virtual LOADER and added to the measure-
ment queue. Moreover a New specimen table with the sample information will be created
for each sample.
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SPECTRA V3 - LOADER How to Create Reference Specimens on the Loader
Figure 20: Calibration Standards loaded onto the virtual LOADER
3.2. How to Create Drift Correction Standards on the

LOADER
3.2.1. Principles of Drift Correction Measurements
X-ray spectrometers are generally very stable instruments. Nevertheless, each X-ray spectrom-
eter shows a certain long-term “drift“, i.e. the intensities measured today are not exactly the
same as the ones measured one week, one month, one year ago.
To develop procedures for “drift correction“, the causes and the nature of instrument drift have to
be understood. The drift is element line specific. However it is possible to use a line which en-
ergy is close to the current one. For instance it is possible to use the drift measured on Si KA1
as reference for Al KA1.
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1.02
1.00
Relative Intensity
0.98
Ca
0.96
Na
0.94
0.92
0.90
0 10 20 30 40 50 60 70 80
Weeks
Figure 21: Loss of intensity for two element lines with different energy levels: Na KA1 and Ca KA1
To evaluate the drift of an instrument, we normally use a stable sample. This can be a metallic
sample or a glass sample. The intensity is then collected for the element line of interest and
stored onto the database.
The drift is calculated the following way:
3.2.2. Creating Drift Correction Standards on the LOADER
To measure reference samples for the drift correction:
B Go then to the Drift Specimens tab.
C Select the application you want to drift-correct in the Application drop-down list.
 LOADER will display all the corresponding Drift Standards.
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Figure 22: Drift Specimens tab
D Set the options in the Options table.
Table 3
Option Description
Time scale Multiplication factor that is applied to all measurement times defined
in the measurement method
Measure all lines If the check box is selected, all the lines defined in the measurement
method will be measured. Else only the lines corresponding to the
current reference sample will be measured. It is selected by default.
E Set the measurement priority by clicking the drop-down button and
F select the desired priority for the specimen — High, Normal or Low.
G Select the position where you want to import the drift correction sample(s).
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H If you do not want to import all the listed drift correction standard samples, multi-select the
drift correction samples that you want to import.
I Click the Load All button to load all the drift correction samples
— or —
the Load selection button to load a selection of samples
 The drift correction sample(s) will be displayed on the virtual LOADER and added to the
measurement queue. Moreover a New specimen table with the sample information will be
created for each drift correction sample.
Figure 23: Drift correction samples loaded onto the virtual LOADER
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3.3. How to Create Control Specimens on the

LOADER
3.3.1. Definition of a Control Measurement
A control specimen is a sample which composition is known. This sample is a stable sample; it
can be a metallic sample or a glass sample.
A control specimen can be used as:
 Quality Check (Control sample of the instrument) to check the stability of the instrument.
Limits are given by the instrument supplier.
 Calibration validation to make sure that the calculated concentrations of an unknown
sample are not outside of the range of concentrations specific to the material which
calibration is used for calculating the concentrations. The limits are given by the application.
 Control Sample of the material / application
We measure (a) known sample(s) specific to the application. In that case, values outside the
defined specification are displayed in a defined color. Limits are given by customer.
This sample is measured using a given application and the measured concentrations are then
compared to the theoretical ones. If the difference between measured and theoretical concen-
trations exceeds a given tolerance, then the software expects from the user to follow a given
escalation procedure.
3.3.2. Creating Control Specimens on the LOADER
One or several control samples can be defined in APPLICATION SETUP in order to check an
application. See Application Setup manual for more details.
To measure Control Specimens:
B Go then to the Control Specimens tab.
C Select the application you want to check in the Application drop-down list.
 LOADER will display all the corresponding Control specimens.
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Figure 24: Control Specimens tab
D Modify the Time scale, that is to say the multiplication factor that is applied to all measure-
ment times defined in the measurement method, if needed.
E Set the measurement priority by clicking the drop-down button and selecting the desired
priority for the specimen(s) — High, Normal or Low.
F Select the position where you want to import the control specimen(s).
G If you do not want to import all the listed control samples, multi-select the control specimens
that you want to import.
H Click the Load All button to load all the drift correction samples or the Load selection but-
ton to load a selection of samples.
 The control samples will be displayed on the virtual LOADER and added to the measure-
ment queue. Moreover a New Specimen table with the sample information will be created
for each drift correction sample.
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Figure 25: Control samples loaded onto the virtual LOADER
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4. How to Send Specimens to the
Measurement Process
4.1. How to Start Measurements
To start a sample measurement:
A Select the sample on the virtual LOADER.
B Click the Start button.
Start button  The sample will be added to the measurement queue. If no other
measurement was previously started, the measurement will be started
immediately.
A To start several samples at once, multi-select the desired samples on the virtual LOADER
and
B click the Start button.
C To start all the online samples, click the Start all specimens button,
— or —
command on the Online Specimens menu
— or —
press the F10 key.
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How to Send Specimens to the Measurement Process SPECTRA V3 - LOADER
4.1.1. Display of a Sample Sent to Measurement
The display of a sample sent to measurement changes as follows:
Table 4
Sample being sent to measurement
Sample being measured
Sample measurement completed
4.1.2. Display of the Results
Once the measurement completed, the specimen is labeled as OK and the quantitative results
are displayed in the table below the virtual LOADER.
Figure 26:
Some actions are available on the right of the results by clicking the corresponding buttons.
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SPECTRA V3 - LOADER How to Send Specimens to the Measurement Process
Table 5
Button Description
To validate the sample and the results of the measurement
To mark the results of the measurement as invalid
To open the print preview
To display the trend analysis view
To open the results with EVAL2
4.1.2.1. Trend Analysis view
This view is used to display statistics and trends. It is only available for results of repeated
measurements.
Figure 27: Trend Analysis view showing a statistics table and a statistics graph for Na2O
The following table describes the statistics table columns.
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Table 6:
Column Description
Name Name of the compound
Show Show graphics
Color Color used in graphics
Average Average value of the selected results
Deviation Standard deviation of the selected results
Rel.Deviation Relative deviation of the selected results
Min Minimum value of the results
Max Maximum value of the results
Minimum value shown in the graphical view (only visible when view is set
View Min
individually)
Maximum value shown in the graphical view (only visible when view is set
View Max
individually)
The trend analysis view displays a table with statistics for each compound but it is also possible
to display the values graphically by selecting the Show checkbox as shown on the figure above.
Note
The table can be copied and pasted to a spread sheet using the Ctrl+C (Copy) key
combinations to copy it to the clipboard.
The graphics can be configured by opening the Edit View menu above the statistics table.
Figure 28
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Table 7
Command Description
Concentration or Intensity: Select whether concentrations or intensities
Parameter
should be taken as results in the statistics and graphics.
Select the kind of graphic displays in the drop-down list:
◦ Curve: Continuous Curve
Drawing Style
◦ Points: Points only
◦ Lines: Vertical lines
Display Limits Check to display the limits

Select whether all graphics should be displayed in one diagram or in sev-
Single Plots eral ones. If Single plots is not checked, a new diagram is added for each
compound which has the Show check box selected.
Select the X axis:
◦ Sequence No: Counts the results and displays the sequence number
of the result. The results are sorted by evaluation time and are
X Axis displayed equally spaced.
◦ Evaluation Time: The results are sorted by evaluation time and the X
axis is representing the time scale. In this mode the space between
subsequent results reflects the time passed between the evaluations.
Display Moving
Check to display the moving average.
Average
Arranged values Set the number of subsequent results used for moving average.
Select the Y axis scaling:
◦ [Min-Max]: Based on minimum and maximum result value
◦ [0-Max]: Between 0 and maximum result value
Scaling
◦ 3σ: Based on 3σ deviation.
◦ Individual: Can be set for each value individually using the view min
and view max columns
Display Deviation Check to display the deviation lines.

Toggles between a horizontal and vertical arrangement of the statistics
Flip
table and the graphics display.
4.1.3. How to Stop a Measurement
The measurement of selected samples can be stopped by
A selecting them on the virtual LOADER and
B clicking the Stop button below.
The overall measurement process (and not only the selected samples) can be stopped by the
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A clicking the STOP button at the top right of the Loader window.
To start the measurement process again,
A click the Restart button.

 In both cases when the measurement is stopped the sample is labeled as Aborted. Its dis-
play changes as shown below:
4.1.4. How to Remove Samples
In addition to simply stopping the measurement of selected samples, you can also remove them
from the LOADER. To do so:
A Select the samples that you want to remove.
B Select the samples that you want to remove.
C Click the Remove button.
Other commands to remove samples from the LOADER are available on the Online specimens
menu.
Table 8
Command Shortcut Description
key
To remove all the samples which measurement has
F2 been successfully completed from the LOADER dis-
play
To remove all the samples which measurement has
F3
failed or has been aborted from the LOADER
To remove all the samples from the LOADER what-
F4
ever their status
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4.2. How to Manage the Measurement Queue
When samples are started, they are added to the Measurement Queue. It gives the list of the
samples sent to the measurement process sorted by measurement order.
To display the Measurement Queue,
A go to the Measurement Queue tab.
Figure 29: Measurement Queue tab
You can view the measurement progress and change the measuring order using the buttons at
the bottom of the tab.
B Click the Measure now button to measure the selected sample im-
mediately.
 The current measurement will be interrupted and the selected sample
will be started. The interrupted measurement will be restarted after-
wards.
To measure the selected sample immediately after the current measurement has been com-
pleted
C Click the Measure next button
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4.3. How to View the Spectrum during Measurement
It is possible to view the spectrum of the measurement being performed in the Live spectrum
tab.
Figure 30: Live Spectrum tab
The elements are automatically evaluated but additional elements can be browsed by
A clicking the Browse button and
B selecting the desired elements on the periodic table.
Figure 31
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5. Measurement Functionalities
5.1. How to Perform Repetitive Measurements
It can be useful to measure several times a set of samples (the set can be made of only one
sample), e.g. to test the stability of the samples or of the spectrometer. The samples are meas-
ured several times with the same measurement method. The measurement repetition can be set
globally or individually i.e. it can be applied to all the samples on the virtual LOADER or to se-
lected samples.
To perform global repetitive measurements:
A Go to Edit menu,
B select Global repetition.
Figure 32
C Enter the number of cycles in the text box.

 The progress of the repetition will be indicated at the top left of the virtual LOADER as
shown below.
To perform individual repetitive measurements:
A Select the desired sample.
B On the specimen table below the virtual LOADER, click the Browse button next to the Start
time. The Set schedule dialog box will be opened.
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Measurement Functionalities SPECTRA V3 - LOADER
Figure 33:
C Select the Repeat option and enter the number of times the measurement should be re-
peated.
D Click OK.
 The display of the sample will be changed as follows:
5.2. How to Duplicate Samples
It is possible to create one or several duplicates of a sample. The new sample(s) will have the
same attributes as the original one.
This feature is available from a sample created using the Flexi-Grid. To duplicate a sample:
A Right-click the sample you want to duplicate.

 The related context menu will be displayed.
B Enter the number of duplicates you want to create in the Duplicate text box.
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SPECTRA V3 - LOADER Measurement Functionalities
Figure 34
C Click the Duplicate command.

 The duplicates will be added below the original sample on the grid.
Figure 35
The specimens will be loaded and measured as a group. In addition to the individual analysis
results, the averaged results will be automatically displayed.
Figure 36
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5.3. How to Perform Several Measurements on the

Same Sample
The LOADER can perform several measurements on the same sample with different parame-
ters.
There are two ways to define several analyses on a same sample.
On the Flexi-Grid
A Select the sample you want to measure several times with different parameters on the grid.
B Right-click it to display the related menu.
C Click the Append Analysis button.

 A line will be added below the original sample on the grid.
Figure 37
D Select a template in the drop-down list and fill the corresponding input fields.
Figure 38
E Repeat the steps A to D as many times as desired to add other analyses to the sample.
On the Virtual LOADER
A Select the sample you want to measure several times with different parameters on the virtual
LOADER.
B Right-click it to display the related menu.
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Figure 39
C Select the Append Analysis command and the desired application or template on the con-
text menu. It will launch the ANALYSIS WIZARD.
D Follow the steps to define the sample measurement as described in the section 2.1 “How to
Create New Specimens Using the ANALYSIS WIZARD”, page 5.
 The display of the sample on the LOADER will be changed as shown below.
When the sample will be started, each analysis will be performed one after the other. The results
will be automatically displayed for each one on separate tabs.
5.4. How to Schedule Measurements
A powerful measurement scheduler is integrated into the LOADER program.

To schedule measurements for a sample, proceed as follows:
A Select the sample which measurement is to be scheduled on the virtual LOADER.
B On the specimen table below, click the Browse button next to the Start time.
 The Set schedule dialog box will be opened.
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Figure 40
Several scheduling options are offered and are described below. By default no schedule is de-
fined.
Delaying a measurement
A Select the Delayed option and
B modify the measurement start time as desired.
C Click OK.
Repeating a measurement
A Select the Repeat option and
B enter the number of times the measurement should be repeated.
C Click OK.
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Scheduling measurements
This option can prove very useful. For example it allows performing automated drift corrections.
A Select the Schedule option and then
B select the desired periodicity in the drop-down list.
Figure 41
C Modify the parameters as desired and click OK.

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6. Protection Functionalities
6.1. How to Control User Privileges
When logged as an administrator, it is possible to set privileges for each user group. To do so
A select the check boxes corresponding to the privileges you want to assign to each user
group.
B Then click OK.
Figure 42: Defining User Privileges
6.2. Protected Areas
It is possible to define protected areas where only certain users can control specimens. For
example an administrator can define a scheduled Control Sample in the protected area and reg-
ular users cannot accidently delete it.
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Protection Functionalities SPECTRA V3 - LOADER
These protected areas are actually the Administrator positions defined with SYSTEM CONFIG-
URATION. See System Configuration manual for more details.
The protected areas on the LOADER are highlighted as shown on the picture below.
Figure 43: Protected area highlighted in yellow on the virtual LOADER
Vacuum Check
It is possible to prevent from accidental measurement under vacuum by setting a vacuum pass-
word in SPECTRAPlus. Then, it is impossible to measure under vacuum if the password was not
typed.
The definition of the vacuum password is done with SYSTEMCONFIGURATION
A Go to the Passwords view.
B Type the password in the Vacuum Password text box.
Figure 44 SYSTEMCONFIGURATION — Definition of the vacuum password
A Vacuum Specimens tab will then be added to the LOADER window. If you try to run a meas-
urement under vacuum, LOADER refuses to launch the measurement and displays a warning.
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SPECTRA V3 - LOADER Protection Functionalities
Figure 45
C Enter the vacuum password in the Vacuum Specimens tab.
D Click OK Selection to allow the measurement.
6.3. Alarms
The Alarm program is now integrated to the LOADER program. Alarms are displayed in the Noti-
fication Area.
To directly open the corresponding error log,
A click the sheet icon at the bottom left of the Alarm window.
Figure 46: Examples of Alarm notifications
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Protection Functionalities SPECTRA V3 - LOADER
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7. How to Print Online Specimens and
Results
7.1. How to Print Online Specimens
Printing online specimens means printing the list of online specimens with their position on the
LOADER, their name, the application that should be used for their measurement and other infor-
mation required for the measurement.
To print online specimens,
A Go to the File menu.
B click the Print online specimens… command
 The print preview will be opened.
Figure 47: Print preview for online specimens
The window displays a preview of the printed pages. The print settings can be configured in a
set of tabs on the right of the preview: Page Setup, Header/footer, Parts and Watermark. See
section 7.3 “How to Configure the Print Settings”, page 47 for more details.
Once the printout customized,
C click the Print button to print the resulting page(s).
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How to Print Online Specimens and Results SPECTRA V3 - LOADER
7.2. How to Print Results
Results displayed in the LOADER program can be printed by
A clicking the Print results button, see section 4.1.2 “Display of the Results”, page 26.
Figure 48: Results table in the LOADER program
 This will open the print preview.
Figure 49: Print preview for results
The window displays a preview of the printed pages. For results, specimen details and speci-
men results are displayed by default.
The print settings can be configured in a set of tabs on the right of the preview: Page Setup,
Header/footer, Parts and Watermark. See section 7.3 “How to Configure the Print Settings”,
page 47 for more details.
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SPECTRA V3 - LOADER How to Print Online Specimens and Results
Once the printout customized,
A click the Print button to print the resulting page(s).
7.3. How to Configure the Print Settings
The print settings can be configured in a set of tabs on the right of the preview: Page Setup,
Header/footer, Parts and Watermark.
To apply them to the current document:
A Select the desired settings and
B click the Apply button

 A report layout corresponding to the selected settings can be saved and then be applied to
another document:
C Click the Save button to display the New Report Layout dialog box.
D Enter a name for the New Report layout.
E Click OK.
Figure 50
 To reuse a layout in future previews the name can be selected in the selection box.
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7.3.1. Report Layout Tab
Figure 51: Report Layout tab
In the Report Layout tab the following properties can be set:
Table 9:
Property Description
Paper Type of paper
Orientation Default orientation of all report parts: portrait or landscape
Margins [mm] Margins for the top, bottom, left and right in mm
Title Font Font to be used for displaying part titles.
Header Font Font to be used for displaying headers.
Standard Font Font to be used for displaying all text that is not configured otherwise.
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7.3.2. Header/Footer Tab
The Header/Footer tab allows setting formatted text as header and footer.
Figure 52: Header/Footer tab
To define a header/footer:
A Select one the following options:

◦ Never: No header/footer will be printed in the document.
◦ First Page: The header/footer will be added only to the first page of the document.
◦ Always: The header/footer will be added to all the pages of the document.
 Three list boxes appear below these options. Each list box is associated with a part of the
page header/footer. For example, the list box on the left corresponds to the left part of the
page header/footer.
To create or modify items in the lists.
B Click the Edit button

 The Edit dialog box will be displayed.
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Figure 53
A wide range of formatted elements are supported in header and footer including various font
sizes, images, tables.
In the right area of the text editor some macros are available. These macros are replaced during
printing time. Available macros include Page Number and Current Date.
C Click OK.
7.3.3. Parts Tab
A report can be composed of several parts. In the Parts tab the printout of these parts can be
changed.
Figure 54: Parts tab
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The parts overview table contains the following settings:
 Caption: Title of the part. This can be changed.

 Orientation: This is usually the default orientation of the report that has been set in the
Report Layout Tab. It can be overridden for an individual part.
 Visible: Parts can be made invisible and thus included from the printout.
 Type: The type displays information whether the part is a table or image.
7.3.4. Watermark Tab
The Watermark tab allows selection of an image and printing it out in the background of the re-
port.
Figure 55: Watermark tab
To add a watermark:
A Click the Load Image button to load the image to be used as a watermark.
B Select the Size mode in the drop-down list.
C Select the Horizontal and Vertical alignment.
D Adjust the transparency by entering the desired value or by using the slider.
To remove the watermark:
E click the Clear button.
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8. Appendix
A Menus
A.1 File Menu
Table 10
Command Description
Import specimens To import a specimen list stored in a text file to the Flexi-Grid
Export specimens To store a specimen list from the Flexi-Grid to a text file. You will
then be able to import this list.
Print online specimens To print the online specimens and the corresponding measurement
information
Exit To exit LOADER
A.2 Edit Menu
Table 11
Command Description
Cut To cut selected specimens from the Flexi-Grid
Copy To copy specimens from the Flexi-Grid
Paste To paste specimens from the Flexi-Grid or from a spreadsheet to the
Flexi-Grid
Delete To delete selected sample(s)
Select all To select all the online specimens
Global repetition To repeat the online specimen measurement. Enter the desired repetition
number
Options To set options for the use of LOADER
User privileges To assign privileges to each user group
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Appendix SPECTRA V3 - LOADER
A.3 View Menu
Table 12
Command Description
Layouts To select the layout: Full or Easy. Easy will only display the
ANALYSIS WIZARD tab
Show Offline specimens To display or not the offline specimens list i.e. the list of the
specimens created but not positioned on the virtual LOADER
Show Measurement Queue To display or not the Measurement Queue tab
Show Live spectra To display the Live spectrum tab
Show WIZARD Page When the Full layout is used, to display or not the ANALYSIS
WIZARD tab.
Trend Analysis To display the Trend Analysis tab
A.4 Online Specimens Menu
Table 13
Command Description
Start all specimens To start the measurement of all the online specimens
Remove all completed To remove all the specimens which measurement has been com-
pleted
Remove all failed To remove all the specimens which measurement has failed
Remove all To remove all the specimens on the virtual LOADER whatever their
status
Import online To import a list of specimens stored in a text file online
Export online To export selected online specimens to a text file
Manual loading To load manually the samples to the sample chamber
A.5 WIZARD Menu
The WIZARD menu gives access to all the existing applications and templates. Select the de-
sired application or template to launch the ANALYSIS WIZARD.
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SPECTRA V3 - LOADER Appendix
A.6 Help menu
Table 14
Command Description
View help Not available yet
About LOADER To display the program information
B Managing the LOADER Workspace
Figure 56: LOADER screen
The LOADER workspace is composed of two main panels each containing several tabs:
 The “LOADER” panel with the LOADER display and tabs related to measurements
(Measurement Queue tab, Live Spectrum tab, etc.).
 The “specimens” panel with tabs related to the creation of specimens (ANALYSIS WIZARD
tab, Reference Specimens tab, etc.).
Tabs which are not necessarily required to perform measurements such as the Measurement
Queue tab can be removed from the display. For this, uncheck the corresponding Show tab
command on the View menu.
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The View menu gives also access to two predefined layouts:
 Full layout: shows all the “specimens” tab. The user can use the Flexi-grid to create new
specimens and create Reference samples. Choose any of the ways to create new samples.
 Easy layout: shows only the ANALYSIS WIZARD tab. The user can only use the ANALYSIS
WIZARD to create new specimens.
C Customizing Tables
Tables can be customized. Columns can be for example removed or their width adjusted.
To customize a column right-click the column header: the related contextual menu will be dis-
played. The available commands depend on the type of table.
Figure 57
Available options are described in the following table:
Table 15
Option Description
Sort Ascending Self-explanatory
Sort Descending Self-explanatory
Clear Sorting Cancel the Sort Ascending/Descending operation
Remove This Column Remove the column from the display
Column Chooser To choose the columns to be displayed. See below for details
Best Fit Click to make the selected column fit the text
Best Fit (all columns) Click to make all the columns fit the text
Columns can also be removed from the display using a drag-and-drop operation.
To use the column chooser:
A Click the Column Chooser command to display the Customization box.
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Figure 58
To remove a column from the table,
B click the column header and
C drag it to the Customization box;

― or ―
to add a column to the table, drag it from the Customization box to the column header
where it is to be inserted.
Some tables also allow changing column positions by dragging and dropping them to other po-
sitions.
D Using Removable Trays
Note
This section is relevant only for instruments configured for the use of removable
trays.
Figure 59: Watermark tab
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In the case of the instrument is configured for the use of trays, an additional tab will be displayed
on the window: the Offline Trays tab. There you can add, edit or remove trays.
Figure 60: Offline Trays tab
D.1 Creating Trays
To create a new tray:
A Click the Add Tray button.

 The Tray options dialog box will be opened.
Figure 61
By default the Tray Id is 1. This can be modified by entering another number.
A Enter the Tray Description.
B You can choose to check the Reusable specimens option

 so that the specimens on the tray will not be cleared when the tray is removed from the
LOADER.
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C You can choose to check the Lock specimens when loaded option
 so that the specimens on the tray cannot be moved to other spots.
D Click OK. The newly created tray will be displayed.
Figure 62: New tray added to the tray gallery
You can then create samples using the Flexi-Grid or ANALYSIS WIZARD and load them onto
the tray.
Figure 63:
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Additional trays can be created using the procedure described above.
Figure 64: Two trays available in the tray gallery
D.2 Editing and Deleting Trays
A selected tray can be edited by
A clicking the Edit Tray… button.

 The Tray options dialog box will be opened.
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A selected tray can be deleted
A using the Delete Tray button.
D.3 Loading Trays
To load a tray on the virtual LOADER:
A Select the desired tray position on the virtual LOADER.
Figure 65:
B Click the Load Tray button on the LOADER toolbar.

 The Load Tray dialog box will be opened.
Figure 66:
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C Select the desired tray in the tray list.
D Click OK.
 The tray will be loaded onto the virtual LOADER.
Figure 67: Two trays available in the tray gallery
The tray can be unloaded by
A clicking the Unload Tray button
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SPECTRA V3 - LOADER Index
9. Index
Measure now button .............................................. 31
Measurement .......................................................... 25
A Delaying ............................................................... 38
Repeating ...................................................... 34, 38
Scheduling ........................................................... 39
Alarms ..................................................................... 43
Measurement queue .............................................. 31
ANALYSIS WIZARD.................................................. 5
Menu
Append analysis..................................................... 36
Edit....................................................................... 53
File ....................................................................... 53
Help ..................................................................... 55
C Online specimens ................................................ 54
View ..................................................................... 54
Calibration standards WIZARD............................................................... 54
Create .................................................................. 15
Column Chooser .................................................... 56
Control specimens P
Create .................................................................. 21
Create group ............................................................. 8
Parts Tab ................................................................ 50
Customizing Tables ............................................... 56
Password
vacuum ................................................................ 42
Print
D Online specimens ................................................ 45
Results ................................................................. 46
Drift correction standards Print
Create .................................................................. 18 settings ................................................................ 47
Duplicate samples.................................................. 34 Protected Areas ..................................................... 41
Protection Functionalities ..................................... 41
E
R
Easy layout ............................................................. 56
Reference Specimens............................................ 15
Removable Trays ................................................... 57
F Removing samples ................................................ 30
Repetition of measurements ................................. 33
Report Layout ........................................................ 48
Flexi-grid ................................................................. 10
Results .................................................................... 26
Full layout ............................................................... 56
Display ................................................................. 26
Routine Specimens
Create .................................................................... 5
G
Global repetition..................................................... 33 S
Group Applications/Templates ............................... 8
Schedule
Measurements ..................................................... 37
H Start button ............................................................ 25
Starting LOADER ..................................................... 3
Header/Footer Tab ................................................. 49 Starting measurements ......................................... 25
Starting the measurement process ...................... 25
Stopping measurements ....................................... 29
L SystemConfiguration............................................. 42
Live spectrum ......................................................... 32

LOADER Workspace .............................................. 55 T
Trays
M creating ................................................................ 58
deleting ................................................................ 60
editing .................................................................. 60
Measure next button .............................................. 31
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Index SPECTRA V3 - LOADER
loading ................................................................. 61
Trend analysis ........................................................ 27
V
Vacuum Check ....................................................... 42
Vacuum password ................................................. 42
U
User privileges ....................................................... 41
W
Watermark Tab ....................................................... 51
64 DOC-M80-EXX109 V1 — 11-2013
EVAL2
Contents
1. Getting Started ...................................................................................... 5

1.1. Aim of EVAL2 ................................................................................................. 5
1.2. Interaction with the other SPECTRAplus files ............................................... 6
1.3. Using the default library calibration: QUANT-EXPRESS option ................ 7
1.3.1. QUANT-EXPRESS option ............................................................... 7
1.3.2. Enabling the QUANT-EXPRESS option .......................................... 8
1.4. Starting EVAL2 ............................................................................................. 10
2. EVAL2 windows and documents ....................................................... 11

2.1. Overview of the EVAL2 windows ................................................................ 11
2.2. EVAL2 documents ....................................................................................... 12
2.2.1. Overview of the EVAL2 documents ............................................... 12
2.2.2. Managing documents .................................................................... 12
2.3. Document windows ..................................................................................... 14
2.3.1. The Quant windows ...................................................................... 15
2.3.2. The Quali windows ........................................................................ 17
2.3.3. Organizing the windows ................................................................ 17
3. Importing a sample ............................................................................. 19

3.1. How to import a sample ............................................................................... 19
3.2. Search options ............................................................................................. 21
4. Quantitative evaluation ...................................................................... 24

4.1. Principles of the evaluation ........................................................................ 25
4.1.1. Concentrations, intensities and matrix effects (theoretical
background) .................................................................................. 25
4.1.2. Evaluation of the intensities........................................................... 27
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Contents SPECTRA V3 - EVAL2
4.1.3. The application (EVM file) ............................................................. 28

4.2. Performing the first evaluation ................................................................... 32
4.2.1. Prerequisites ................................................................................. 32
4.2.2. Choosing the initial application ...................................................... 32
4.2.3. Launching the first evaluation........................................................ 34
4.3. Adjusting the parameters ............................................................................ 36
4.3.1. How to change the application ...................................................... 36
4.3.2. How to change the sample properties ........................................... 37
4.3.3. How to change the optimizations (automatic adjustment of sample
parameters) ................................................................................... 39
4.3.4. How to set a concentration ............................................................ 40
4.3.5. Adjustable display parameters ...................................................... 41
4.3.6. Launching the subsequent evaluations ......................................... 42
4.4. Saving and printing the quantitative results ............................................. 43
5. Graphical display and qualitative evaluation ................................... 45

5.1. Items of a Quali window .............................................................................. 45
5.1.1. Ranges .......................................................................................... 45
5.1.2. Elements ....................................................................................... 46
5.1.3. Labels ........................................................................................... 46
5.2. Creation of a Quali window and import of a spectrum ............................. 46
5.3. Graphical display after a quantitative evaluation ...................................... 47
5.4. Qualitative evaluation .................................................................................. 47
5.4.1. Automatic evaluation ..................................................................... 47
5.4.2. Parameters of the qualitative evaluation algorithm........................ 48
5.4.3. Manual adjustment ........................................................................ 49
5.5. Display tools and options ........................................................................... 52
5.5.1. Zooming ........................................................................................ 52
5.5.2. X- and Y-scale setup ..................................................................... 53
5.5.3. Color of a Range ........................................................................... 54
5.5.4. Display of the background line ...................................................... 55
5.5.5. Display parameters of the spectral lines (Elements) ..................... 56
5.5.6. Creation and handling of Labels.................................................... 57
5.6. Saving and printing the qualitative results ................................................ 60
6. Glossary............................................................................................... 61
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7. Appendix.............................................................................................. 65

A Menus............................................................................................................ 65
B Toolbar .......................................................................................................... 70
C Windows and dialog boxes ......................................................................... 74
C.1 Importing a sample ........................................................................ 74
C.2 Columns of the Quant window ...................................................... 82
C.3 Dialog boxes and menus related to the Quant windows ............... 86
C.4 Quali window ................................................................................. 95
C.5 General dialog boxes .................................................................. 101
8. Index................................................................................................... 105
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1. Getting Started
1.1. Aim of EVAL2
EVAL2 is a tool for analyzing measured files (extension ssd).

The program consists in two main parts, graphical evaluation and quantitative evaluation:
 If a sample is measured in scan mode the software offers options for graphical evaluation
and interactive work. Elements are identified and labelled automatically. There will be
produced a qualitative result.
Figure 1:
 In the quantitative part of EVAL2 various functions and features to calculate results from the
measured intensities are offered. Important parameters like sample preparation and
calibration files can be checked and if necessary be modified.
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Figure 2:
At the completion of a measurement, the concentrations are automatically computed by a pro-

gram called QUANTEVL2; this is the Automatic Evaluation. In X-ray fluorescence, it is neces-
sary to give a physical model of the sample in order to calculate these concentrations. Some
hypotheses are mandatory (e.g. the sample must be homogeneous — refer to MLQUANTG
documentation in case of multilayer samples); some other can be adjusted:
 the preparation parameters;

 the concentration of the elements that are not measured, or that are also measured with
another analysis method;
 the line used to evaluate the elements.
Some of the parameters can differ between the unknowns and the standard samples. In case of
standardless measurements, the software cannot know some of these parameters. SPEC-
TRAplus therefore gives the possibility to modify these parameters and make a new evaluation —
this is the Interactive Evaluation.
1.2. Interaction with the other SPECTRAplus files
When a calibration is done, the calibration coefficients can be stored:
 in the line library (SX-LineLibrary.FLL), in case of the default calibration for the lines;
 in a calibration file (FCL file).
When performing an interactive evaluation, QUANTEVL2 retrieves the default parameters for
the evaluation from the application (evaluation model, EVM file), the Results database (Meas-
ure.MDB) and the line library (SX-LineLibrary.FLL). The intensities that will be used for the eval-
uation are stored in a SSD file.
Once the evaluation performed, it can write the result in the Results database (Measure.MDB).
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Measured intensi-
ties
Evaluation parame-
ters QUANTEVL2
*.evm file
Measure.mdb
* .fll file Results :
concentrations
Results database
Measure.mdb
RESULTS
MANAGER
Results display
Figure 3:
1.3. Using the default library calibration: QUANT-

EXPRESS option
1.3.1. QUANT-EXPRESS option
QUANT-EXPRESS is an option which permits to use the default calibration stored in the line
library for the evaluation. QUANT-EXPRESS is available only if you have the corresponding
license.
If you do not have the QUANT-EXPRESS license or if the option is not enabled, you will not be
able to evaluate with the default library calibration (precalibrated lines). If you try to do so, the
following message appears:
and the concentrations are not calculated.
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1.3.2. Enabling the QUANT-EXPRESS option
Note
Please call BRUKER AXS Hotline if need be to perform this operation yourself.
In order to enable the QUANT-EXPRESS option, you must start SPBROWSER.
To do so:
A Go to the SPECTRA LAUNCHER and click the Tools button.
Tools button B Click SpBrowser in the menu to launch it.
Figure 4: Starting SPBROWSER from SPECTRAplus LAUNCHER
Figure 5: SPBROWSER window
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C Click the Special… button to open the View Settings window

Special button
D Click the License Info… button to open the SPECTRA Software Op-
License info… button
tions Registration Form window.
E Type the name of the Registered owner and the Instrument serial
number;
F Check the Register QUANT-EXPRESS Option box and follow the in-
structions written below it to activate the option.
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1.4. Starting EVAL2
You can start EVAL2 from:
The SPECTRAplus LAUNCHER:
A start the SPECTRAplus LAUNCHER;
B when no SPECTRAplus session is running, a warning message ap-

Spectra Launch-
er icon
pears; click OK, then in the SPECTRAplus Login dialog box, type your
User name and Password and click OK;
 the SPECTRAplus LAUNCHER dialog box appears;
Evaluation button C click Evaluation;
D the Select Sample(s) for Evaluation dialog box appears (see section
3.1 "How to import a sample”, page 19); once the sample is selected,
click Interactive quant or Interactive quali.
Figure 6: SPECTRAplus LAUNCHER dialog box
Figure 7:SPECTRAplus Login dialog box
Like for any other Windows®-based application:
EVAL2 can be launched from the Windows® Explorer or My Computer, by

double-clicking the icon EVAL2.EXE is in the drive and folder set during
EVAL2 icon installation.
If you used the default setup, it is in C:\Program Files\SPECplus\
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2. EVAL2 windows and documents
2.1. Overview of the EVAL2 windows
Figure 8: EVAL2 window
The EVAL2 window consists in five parts:
 the Title bar, which contains the name of the selected Document window;
 the Menu bar, which contains all the commands;
 the Toolbar, with the shortcut buttons to the most important commands;
 a Document window, which can be a Quant window or a Quali window;
 the Status bar, which displays the calculation status.
The Alternative mode window button allows switching between the vari-
ous Quant and Quali windows of an EVAL2 document. The CTRL+F6 and
Alternative mode CTRL+TAB key combinations can also be used to switch from a window
window button to the other, including between EVAL2 documents.
The Restore button puts the Document windows (Quant and Quali win-
Restore button dows) in the "cascade" display mode. It is then possible to click directly in
the window of interest.
Maximize button Click the Maximize button of any Document window to get back to the ini-
tial display mode.
To know more about the Document windows see section 2.3 “Document windows”, page 14.
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2.2. EVAL2 documents
2.2.1. Overview of the EVAL2 documents
An EVAL2 document is a composite document that can contain:
 raw measurement data (e.g. a copy of SSD files);

 evaluation data:
◦ parameters for the quantitative evaluation and its result: the initial application (EVM file)
and the adjusted parameters (fixed concentration, chemical bonds, matrix…), calculated
concentrations;
◦ parameters for the qualitative evaluation and its result: chemical filter, energy/wavelength
range, found elements…
 graphical parameters: color of the spectra, zoom, labels…
In the EVAL2 window, the EVAL2 document is displayed as one or several Document windows.
There are two types of Document windows: the Quant windows and the Quali windows. By de-
fault, an EVAL2 document is made of a single Quant window.
The EVAL2 documents are saved in files whose file name extension is .EVAL2
e.g. the doc1 document is stored in the doc1.EVAL2 file.
By default, the name of the document is the sample ID of the first imported sample (see section
3 “Importing a sample”, page 19); it can be changed when saving the document.
Table 1
To know more about See
The EVAL2 window section 2.1 “Overview of the EVAL2 windows”
The Document windows (Quant and Quali section 2.3 “Document windows”
windows)
How to save an EVAL2 document section 2.2.2 “Managing documents”
2.2.2. Managing documents
The usual procedure is:
A create a new EVAL2 document

— or —
open an existing document.
B import one or more samples.
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C process the data (quantitative or qualitative evaluation).
D print the result, save the result in the Results database and/or save the EVAL2 document.
E close the EVAL2 document.
The present section is about creating, opening, saving and closing an EVAL2 document.
Table 2
To know more about See
Import a sample section 3 “Importing a sample”
Perform a quantitative evaluation section 0 “Fehler! Kein gültiges Resultat für Tabelle.”
Perform a qualitative evaluation section 5 “Graphical display and qualitative evaluation”
Print the result and save it in the section 5.6 „Saving and printing the qualitative results“
Results database
Creating a new document
An empty document is automatically created when EVAL2 is opened.

To create a new empty document:
A click the New command in the File menu

— or —
use the shortcut key combination CTRL+N
Opening an existing document
When an EVAL2 document was saved (see below ), it is possible to retrieve it.
To open an existing EVAL2 file:
A click the Open command in the File menu

— or —
use the shortcut key combination CTRL+O;
B in the Open dialog box, browse to the directory where the file was saved;
C select the EVAL2 file and click Open
Saving a document
It is possible to save an EVAL2 document, e.g. when it is not possible to process the data in a
continuous session, or to be able to reprint the spectra with the same layout.
To save a document with the current document name:
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A click the Save command of the File menu

— or —
use the shortcut key combination CTRL+S
To save a document with a different name:
A click the Save As command of the File menu;
B in the Save As dialog box, select the file path (directory) where the file will be saved;
C in the File name text box, type in the name of the file; the .EVAL2 file name extension is
automatically added;
D click Save.
Closing a document
Several documents can be opened at the same time in EVAL2. However, to avoid errors (e.g.
performing an operation on the wrong document), it is recommended to close a document be-
fore opening a creating another one.
To close a document:
A click the Close command of the File menu

Close button — or —
close all the windows of the document with the Close button in the
Menu bar when the windows are maximized, or in their Title bar when
they are in cascade mode (see section 2.1 “Overview of the EVAL2
windows”, page 11)
2.3. Document windows
A Quant window is a window used for the quantitative evaluation, i.e. the calculation of the con-
centrations from the measured spectrum and the Application.
A Quali window is a window used for the graphical display of the spectrum and the qualitative
evaluation, i.e. the detection of the elements from the spectrum.
By default, an EVAL2 document is made of a Quant window.
Another Quant window can be added, e.g. to compare several quantitative evaluation. To do
this:
A in the Window menu, choose New Quant window.
A Quali window can be added in one of the following ways
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A in the Window menu, choose New Quali window;

— or —
in a Quant window, click the Alternative Mode Window button.
Alternative Mode
Window button
The name of the window is written in the Title bar: the Title bar of the EVAL2 window when the
document windows are maximized, or the Title bar of the document window when they are min-
imized or in adjustable size mode. The name of the window is:
[Mode] - [Document name:n]
where
◦ Mode is "Quant" or "Quali", depending of the type of window;
◦ Document name is the name of the EVAL2 document;
◦ n is the number of the window in the order of creation.
To switch between the different windows of a document:
A use the CTRL+F6 or CTRL+TAB key combination

— or —
click the Alternative Mode Window button.
Alternative Mode
Window button
To close a document window:
A click the Close button in the window Menu bar when the Document
Close button
window is maximized
— or —
of the Title bar of the Document window when it is in cascade display
mode (see section 2.1 Overview of the EVAL2 windows").
2.3.1. The Quant windows
A Quant window is a window used for the quantitative evaluation, i.e. the calculation of the con-
centrations from the measured spectrum and the possibly modified application.
The main part of a Quant window is the Concentration list, i.e. list of calculated concentrations
with additional information.
Some buttons of the EVAL2 Toolbar are specific of the Quant windows and are disabled for oth-
er windows; these are shortcuts to the commands of the Quanti and View menus. Other com-
mands are accessed with a right-click the items of the Concentration list (context-sensitive
menu).
The color of a line changes with its status: the compound is in blue when it is a matrix, and in red
when it is fixed to zero.
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Figure 9: Quant window
Columns of the Concentration list
Table 3
Column name Description
Formula chemical formula of the compound
Z atomic number of the key element of the compound
Concentration concentration of the compound in the sample
Status the way the compound is evaluated:
Line n XRF line used for the evaluation
Net Int. net intensity of the line n
Calc. concentration concentration calculated with the line n
Stat. Error statistical error on the intensity (fluctuation of the signal following
the Poisson's law) converted into a concentration with the cali-
bration coefficient and the matrix correction
LLD lower limit of detection, determined from the background level
(the smallest detectable peak must be above the fluctuations of
the signal)
Analyzed layer thickness of the sample that absorbs 90% of the intensity of the
XRF line of interest
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2.3.2. The Quali windows
A Quali window is a window used for the graphical display of the spectrum and the qualitative
evaluation, i.e. the detection of the elements from the spectrum.
The Quali window consists in a graphical window; it is possible to zoom in and out, to change
the color of the objects.
Some buttons of the EVAL2 Toolbar are specific of the Quali windows and are disabled for other
windows. Other commands are accessed with a right-click the graphical objects (spectrum, Ele-
ment stick), on the background or on the axis.
Figure 10: Quali window
See also section 5.2 “Creation of a Quali window and import of a spectrum”, page 46
2.3.3. Organizing the windows
EVAL2 uses "floating" windows for the most useful dialog boxes, i.e.
 for a quantitative evaluation (with a Quant window): the Sample Properties and the
Evaluation Methods dialog boxes;
 for a qualitative evaluation or the graphical display (with a Quali window): the XRF Lines
dialog box.
It is possible to display and hide these windows at will, with the corresponding buttons or with
the commands of the View menu. But it is also possible to keep them always onscreen, besides
the main EVAL2 window; mind in this case that it is recommended to hide the windows of other
programs, or the windows from the different programs may hide each others'. This all depends
on your habits and on the size and resolution of your screen.
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Figure 11: Example of the organization of the screen with a Quant window and Sample Properties and Evaluation
Methods floating windows
Figure 12: Example of the organization of the screen with a Quali window and the XRF Lines floating window
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3. Importing a sample
3.1. How to import a sample
The first operation to perform is to import a sample, i.e. the SSD file corresponding to the meas-
urement. When EVAL2 is opened by the SPECTRAplus LAUNCHER, it automatically displays the
Select Sample(s) for Evaluation dialog box; otherwise:
A click the Import raw data or Next document button

— or —
Import raw data use the Import raw data/Next document option in the File menu.
and Next docu-
ment button
There are two import buttons and to import options:
 Import raw data, : this button permits to overlay the scans of different samples. It is
useful for graphical work and overlay features;
 Next document, : remove the former SSD file and replace it by the new one.
Figure 13: Select Sample(s) for Evaluation dialog box
When the sample of interest is displayed in the list, click its line and then OK, or, if the evalua-
tion was launched from the SPECTRAplus LAUNCHER, with the Interactive quant or the Inter-
active quali button.
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Figure 14: Interactive quant and Interactive quali buttons in the Select Sample(s) for Evaluation window, when
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EVAL2 is launched from the SPECTRA LAUNCHER
If you want to modify first the evaluation parameters (change the calibration file, the preparation
or fix a parameter), click the Evaluation option button.It is also recommended to click this but-
ton to check the evaluation parameters any time you evaluate a sample.
When it does not appear in the list, you can set different options to retrieve it: click Advanced
search.
Display option
You can set which columns are displayed in the Sample list. For this:
A click Advanced search or Default search;

Advanced B in the Advanced Search or the Default Search Option dialog box, click
search or Default
search buttons the Sample list columns button;
this displays the Select Samples List Column dialog box; the names of
the columns of the Samples list are listed in the right list, in the same
order as the display; the parameters, that are available but not dis-
played, are in the left list;
C to add a column to the display, click the name of the column in the left
Add button
list and click the Add button
D to remove a column to the display, click the name of the column in the
Remove button
right list and click the Remove button;
E to change the order of the column, click the name of the column of in-
Up and Down buttons
terest on the right list, and click the Up or Down button.
F click OK
Figure 15: Select Samples List Columns dialog box
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Error at the import
The SSD file is retrieved through it path and name in the Results database. If the SSD file was
moved, deleted, or its name changed, a "SSD file not found" error message appears in the Sta-
tus bar and most commands are disabled.
Figure 16:
3.2. Search options
Default search When the Default search button is used, EVAL2 searches in the Results
button database for samples that match criteria. These criteria can be set with
two dialog boxes
Default settings The Default Search Options dialog box: it is displayed when you click De-
button
fault settings; the criteria are used by default for all queries;
The Advanced Search dialog box: it is displayed when you click the Ad-
Advanced search vanced search button; this dialog box allows setting the search options
button
for one single search only.
Figure 17: Default Search Option and Advanced Search dialog boxes
To set the default search criteria
A display the Select Sample(s) for Evaluation dialog box (see the sec-
tion 3.1 “How to import a sample”, page 19);
Default settings
button B click the Default settings button; this displays the Default Search Op-
tions dialog box;
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C change the options;
D click OK.
These options will be used when clicking the Default search button.
Default search
button  These options will be used when clicking the Default search button.
See the options
To set specific search criteria for a single search
A display the Select Sample(s) for Evaluation dialog box (see section
3.1 “How to import a sample”, page 19);
Advanced search
button
B click the Advanced search button; this displays the Advanced Search
dialog box;
C change the options;
D click Apply and Close
Description of the search options
The following options are used to search in the Results database (Measure.MDB). The same
options appear in the Default Search and in the Advanced Search Options dialog box.
A single sample can be displayed several times:
 if it was measured several times (with the same sample name);

 if it was interactively evaluated; there is then one result for the
Save results automatic evaluation (at the completion of the measurement), and one
button for every interactive evaluation (when clicking the Save results
button).
Figure 18:
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Table 4
Option Description
Date sort the measurements by date; five options are available:

◦ Measured today: only the samples measured the current day
◦ Current week: only the samples measured the current week
◦ Past x days: only the samples measured in the last x day
◦ Past x samples: only the x last samples
No date/number limitation: the samples are not sorted by date
Operator select only the samples measured or evaluated by a given operator

(this is the login name of the SPECTRAplus Login); there are four op-
tions:
◦ Current: sample measured or evaluated by yourself
◦ Measured by: in the list, choose the operator that was logged
when the measurement was performed
◦ Evaluated by: in the list, choose the operator that was logged
when the interactive evaluation was performed
◦ Any: the samples are not sorted by operator
Evaluation Status whether the sample was evaluated

◦ Not yet evaluated:
◦ All samples:
◦ All occurrences of the same sample
Applications name of the application (EVM file)
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4. Quantitative evaluation
The aim of the quantitative evaluation is to compute the concentrations from the measured spec-
tra, using a calibration (default calibration in case of a standardless method). In EVAL2, it is
possible to adjust some parameters, i.e. to change interactively the application.
The quantitative evaluation is performed in a Quant window (see section 2.3.1 “The Quant win-
dows”, page 15).
Figure 19: Quant window
4.1. Principles of the evaluation
This section gives an overview of the general principles of the evaluation, to show the integra-
tion of these concepts in EVAL2. Please refer to appropriate literature for details.
4.1.1. Concentrations, intensities and matrix effects (theoretical

background)
When an atom is excited by an incident X-ray photon, its de-excitation emits an X-ray photon (or
an Auger electron, especially for the light elements) with a specific energy; this emitted photon is
called "fluorescent photon", and the energy is called the "specific line". The energy of the spe-
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cific line only depends on the type of atom; each element can emit several lines. The rate of
photon that is detected by the spectrometer depends on:
 the rate of incident photon that strike the atom,
◦ reduced by the absorption by the sample (primary absorption);

◦ enhanced by the lines emitted by the neighboring atoms (over-excitation or secondary
fluorescence);
 the absorption by the sample of the emitted photons on their way out (secondary
absorption.)
The intensity of a line thus depends not only on the concentration of the atoms that emit the line,
but also on the concentration of other atoms (absorption and secondary fluorescence). These
effects are called the "matrix effects".
This can be summed up by the Lachance-Traill formula (1966):
 
I i  mi  ci  1    ij  c j 
 j i 
in which
◦ i is the element of interest, ci is its concentration and Ii is the measured intensity of the
line of i used for the evaluation;
◦ mi is the calibration coefficient for the considered line;
◦ the cj are the concentrations of the other elements j;
◦ ij is an integral expression that depends on all the concentrations, and that represents
the influence of j on the intensity measured for i; it is called "inter-element coefficient" or
"matrix coefficient".
This formula is derived from the Sherman's equation (1955).
It is easy to compute the intensities knowing the concentrations, but the contrary requires
 either to consider that the alpha coefficients are fixed; this is the "Fixed Alphas" method;
 or to use an iterative calculation algorithm; this is the "Variable Alphas" method.
The Variable Alphas method computes the alpha coefficients from the concentrations (estimated
by the previous iteration) and from the fundamental parameters (absorption coefficients, fluores-
cence yield…).
The basic equation to calculate the concentrations from the measured intensities is:
Ci  A0  A1 I  (1    ij  C j )
i j
in which
◦ Ci is the element concentration and I the measured intensity of the corresponding line;
◦ the Cj are the concentrations of the other elements j;
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◦ A0 and A1 are the coefficients of the calibration regression line, respectively offset and
slope. They are stored either in the Line library if a default calibration is used or in the
calibration file if a specific calibration is used;
◦ ij are the interelement matrix coefficients. They can be calculated “theoretically” based
on “fundamental” physical values like absorption coefficients and secondary fluorescence
enhancement
This a simplified model of the physical reality.
The calculations are performed as follows:
Step 1:
C  A0  A1 I
Step 2:
Ci  A0  A1 I  (1    ij  C j )
i j
And so on! The iteration cycles are performed as long as the compared iteration steps are below
a given value.
4.1.2. Evaluation of the intensities
The spectrometer records a "number of counts" N versus 2, the position of the detector. This 2
position can be converted in the wavelength  of the radiation with the Bragg’s law, and in the
energy the photons E (the energy of the photons and the wavelength of the radiation are linked
by the Planck's constant).
The number of counts is assumed to be proportional to the number of photons (linearity of the
detector); the proportionality factor determines the sensitivity of the spectrometer for a given
energy. The number of counts is divided by the measurement time t to give the count rate I, or
intensity.
A spectral line is represented by a peak in the (2,I) diagram (spectrum). The intensity is nor-
mally the net height (i.e. gross peak height minus background height); in some cases, the gross
height can be used.
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Figure 20: Evaluation of the intensity by the net height
The peak and background can be determined in two ways:
 when the sample is measured in fixed position, one point gives the gross height, and one r
several points give the background level;
 when the sample is measured in scan mode, a parabola is adjusted (fitting) to the peak to
determine the gross height, and the background level is determined by a polynomial.
Figure 21: Models for the determination of the background level: fixed position (left) and fitting of a polynomial (right)
The model that is used depends on the measurement method (MM file).
4.1.3. The application (EVM file)
The application is a set of parameters used for the evaluation of unknown

samples. It is stored in an EVM file, created by APPLICATION SETUP,
Application icon usually at the Evaluation model step of APPLICATION WIZARD.
An application consists of:
 a "collection" of files:
◦ in case of a user-made calibration: a calibration file (FCL file), created with

APPLICATION WIZARD
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◦ in case of a precalibrated method: a measurement method (MM file), created with

METHOD WIZARD
◦ a format method (WZM file), created with the RESULT MANAGER, usually at the Results
formatting step of APPLICATION WIZARD; this defines the way the results are displayed
and printed;
◦ possibly a module file ( MLB file), i.e. calculations made from the concentrations, created
with MODULES; possibly a user batch (BAT file) or script (VBS, JS… file) for additional
operation (e.g. writing the results in a user database); this batch or script is executed at
the completion of an automatic evaluation (e.g. at the end of the measurement), or when
saving the results in the Results database in EVAL2.
 a list of parameters:
◦ the preparation: this defines the additive (e.g. flux, wax, solvent…) that modify the matrix
effects and dilute the sample, the absorption by the polymer foil for liquid or powder
samples, the loss on ignition (LOI) for fused samples, the sample thickness and density
to take the analyzed thickness into account…
◦ fixed concentrations;
◦ matrix compound, i.e. compound evaluated by balance to 100% from the other
compounds instead of an evaluation with its XRF lines;
◦ calculation options: neglecting low intensity lines or low concentration compounds,
optimizing a sample characteristic (sum of all concentrations equal to 100%) by adjusting
a sample parameter (dilution, thickness, a given concentration);
◦ iteration parameters: maximum number of iterations, variation of concentrations between
two iterations below which the result is considered as stable…
◦ specification: conditions on concentrations a sample should meet (out of range
concentrations can be highlighted on the display or printout).
Preparation: foil, dilution and loss on ignition
The preparation is the procedure that transforms the raw material into a measurable sample.
There are four types of preparation:
 solid (no preparation): the material is measured without any preparation;

 pressed pellets: the material is a powder that is mixed with a binder (e.g. wax, cellulose…)
and that is pressed to form the measurable sample;
 liquid or powder: the material is a liquid or powder that is poured on a polymer film, or foil; if
it is a liquid, it may be diluted;
 fused bead: the material is dissolved in a flux to form a homogeneous glass sample.
The preparation must be declared for five reasons:

1. when a compound is added, it does not belong to the original material, so it must be
subtracted from the results, but it must be taken into account for the matrix effects;
2. the additive dilutes the original material, so the final result must be corrected to display the
concentrations in the original material;
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3. the foil absorbs the X-rays, so the intensities must be corrected before the calculation, it is
therefore necessary to know the type of material of the foil (.e.g. polypropylene, Mylar,
Prolene…), its density and its thickness;
4. when a sample is heated (fused bead), some material can be volatile or form a volatile
oxide, this is the loss on ignition (LOI); the software corrects this effect and displays the
concentrations in the original material (i.e. before fusion);
5. when the sample is thin compared to the analyzed thickness, the intensity changes with the
thickness; this thickness effect must be taken into account.
When the raw material is mixed with an additive, the mass of raw material is Original-g, the
mass of additive is Added-g, and the mass of the final sample is Finished Mass-g:
Original-g + Added-g = Finished Mass-g.
When the dilution is expressed by the ratio a of additive (i.e. Added-g/Original-g), then the con-
centration Ci orig of the element i in the sample is linked with the concentration Ci prep in the pre-
pared sample by the formula:
Ci orig = (1+a)·Ci prep
and
1
a 1
 Ci prep
i
the program first computes the Ci prep concentrations, then transforms them into the Ci orig for the
display.
When a sample is fused, there are two ways to compute the LOI:
 by measuring the mass lost during the calcination of the raw material; the mass of raw
material is Original-g, the mass of calcinated raw material is Ignited-g, and the LOI is:
LOI = 1 - Ignited-g/Original-g
 by comparing the mass of the sample before and after fusion; the mass before fusion is
Non-fused Total-g (it is the sum of the raw material mass and of the flux mass), the mass of
the measured sample is Finished Mass-g, and the LOI is
LOI = 1 - (Finished Mass-g - Added-g)/Original-g
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Figure 22:Two ways of calculating the loss on ignition
When a0 is the nominal ratio of additive (i.e. Added-g/Original-g), then the real ratio of additive a
(Added-g/Ignited-g) is linked to the LOI by
a = a0 /(1-LOI)
By default, the concentrations displayed in the result are those in the original material, without
any preparation (i.e. before addition, dilution, mixing or fusion). It is also possible to display the
concentrations of the elements in the measured sample, these are the "prepared elements con-
centrations".
Optimization: adjusting the sample parameters
When samples parameters, such as the thickness, the sample diameter… are likely to vary, it is
possible to let the calculation algorithm adjust them, provided the matrix correction is performed
with the Variable Alphas method: these sample parameters are taken into account for the cal-
culation of the concentrations. As the number of equations must always be equal or greater than
the number of parameters, EVAL2 uses the fact that the sum of all concentrations must be equal
to 100%. . This adjustment is called "optimization".
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4.2. Performing the first evaluation
4.2.1. Prerequisites
The quantitative evaluation is performed in a Quant window.

To perform an interactive quantitative evaluation, it is necessary to have an application (EVM
file) adapted to the evaluation that will be performed, i.e. using the right method
(peak/background or spectrum), see the APPLICATION SETUP manual for more details. The
other parameters (such as the calibration, the preparation, the fixed concentrations…) can be
changed interactively.
The first steps consist in:
 creating an EVAL2 new document or opening an existing EVAL2 document (see the section
2.2.2 “Managing documents”, page 12);
 importing a measurement (see the section 3 “Importing a sample”, page 19).
4.2.2. Choosing the initial application
Note
When clicking Apply, this changes the parameters in the Results database, i.e. the
evaluation parameters that were chosen become the default evaluation parameters.
If the sample was evaluated before, EVAL2 works on a copy of it so the original
record of the database is not modified. If the sample has never been evaluated,
EVAL2 modifies the original record.
If you do not want to change the records of the database, see the section 4.3
“Adjusting the parameters”, page 36
The default application (EVM file) is the same one used for the original measurement (as de-
fined in the LOADER). EVAL2 knows which application was used because the system stores
this information in the Results database (Measure.MDB).
The application to be used can be changed at import of the sample in EVAL2:
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Figure 23: Selection of the sample to be imported
A In the Select Sample(s) for Evaluation dialog box, select the sample of
Evaluation op- interest;
tions button
B click the Evaluation options button;
C in the Advanced evaluation Option dialog box that appears, check the
Force calibration box;
D use the corresponding Browse button to retrieve the EVM file of inter-
est;
E click Apply
Figure 24: Choosing another EVM file
It is also possible to simply change the evaluation parameters, without changing EVM file refer-
enced in the Results database. It is possible to:
 use different calibration than the one defined in the default application:
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A check the Force calibration box;
Browse button B click the Browse button;
C in the File of type drop-down list, select Calibration files for a user-
made calibration (FCL file) or Measurement method files (MM file)
for a standardless evaluation;
D browse to the file of interest, then
E click Open;
 use a different preparation than the one defined in the default application:
A check the Force preparation box,
B select the new preparation in the drop-down list;
 use different sample specific parameters

these parameters are defined by the user at the measurement; these adjustable parameters
depend on the method and can be the sample size, the loss on ignition:
A check the User field box;
B select the parameter in the drop-down list;
C type the value in the text box.
4.2.3. Launching the first evaluation
Once a sample is imported (see section 3 “Importing a sample”, page 19) and the application is
defined (see above Choosing the initial application), it is possible to start the evaluation.
The first calculation is made in two steps:
A initialize the calculation, with the Initialize command of the Quanti

menu
Initialize button — or —
with the Initialize button;
 the Status bar displays "Ready for calculation";
B launch the calculation with the Compute command of the Quanti

Compute concentra-
tions button
menu
— or —
click the Compute concentrations button
Stop calculation button C i If you want to interrupt the calculation (when it lasts a long time),
press the Stop calculation button.
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As the calculation is not completed, it will not be possible to print or

save it.
 The results are displayed in the Quant window (see section 2.3.1 “The
Quant windows”, page 15).
Figure 25: Quant window with the results of the evaluation
Note
The initialization and the first computation can be performed automatically at the
import. For this: open the Quantitative Options dialog box (Tools | Options), and in
the Calculation tab, check the two options.
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4.3. Adjusting the parameters
Several parameters can be interactively set to adjust the evaluation.
4.3.1. How to change the application
Note
When the EVAL2 document is saved, the parameters are modified in the Results
database, i.e. the evaluation parameters that were chosen become the default eval-
uation parameters. If the sample was evaluated before, EVAL2 works on a copy of
it; the original record of the database is thus not modified. If the sample has never
been evaluated, EVAL2 modifies the original record. Do not save the EVAL2 docu-
ment if you do not want to modify the Results database.
To change an application:
A when the Evaluation Methods dialog box is not on screen:choose the

Evaluation methods command of the View menu
— or —
Toggle method click the Toggle method bar button;
bar button
B click the Browse button at the right of a file's text box to select a new
Browse button
file;
C if you want to remove the Evaluation Methods dialog box from the dis-
Close button play, click the Close button
— or —
click again on the Toggle method bar button
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Figure 26: The Evaluation Methods dialog box
4.3.2. How to change the sample properties
To display the Sample Properties dialog box:
A choose the Sample properties command in the View menu

— or —
Toggle sample click the Toggle sample properties button.
properties button
It is then possible to:
 change the preparation:

select the new one in the Preparation drop-down list;
 change the parameters of the current preparation (for this evaluation only, this does not
change the preparation in the Materials database) :
choose the options and edit the text boxes.
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Table 5
Parameter Description and options
Analyzed layer ◦ Infinite thickness assumed: the sample thickness is greater then
the analyzed thickness for every line;
◦ Area density: the sample does not have an infinite thickness for
every lines; the "thin sample" effect is determined with the area
density, i.e. the mass of the sample divided by the analyzed area
(in g/cm2);
◦ Diameter/Finished mass: the sample does not have an infinite
thickness for every lines; the "thin sample" effect is determined
with the diameter of the sample (in cm, assuming a cylinder) and
its mass (in g).
Additive formula chemical formula of the additive (see the section 4.1.3 “The application
(EVM file) - Preparation: foil, dilution and loss on ignition
).
◦ Added element not in sample: when this box is checked, the
elements contained in the additive are forced to 0
Ratio dilution of the original material, expressed by the ratio between one of the
following mass (see the section 4.1.3 “The application (EVM file) - Prepa-
ration: foil, dilution and loss on ignition
):
◦ Additive: mass of added material (Added-g);
◦ Original: initial mass of sample, before preparation (Original-g);
◦ Total: final mass of sample, i.e. Original + Additive (Finished
Mass-g);
A Choose the ratio in the drop-down list and its value in the text box
— or —
type the initial mass of sample in the Original-g text box
B ad the mass of additive in the Added-g text box.
Loss on ignition for a Fused bead preparation only (see the section 4.1.3 “The application
(EVM file) - Preparation: foil, dilution and loss on ignition
):
◦ Ignited-g is the mass of original sample, after calcination;
◦ Non-fused Total-g is the mass of uncalcinated sample+flux before
the fusion;
◦ Loss on ignition (% of original sample) is the LOI
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Figure 27: Sample Properties dialog box: adjusting the sample parameters
4.3.3. How to change the optimizations (automatic adjustment of

sample parameters)
The optimization options are in the Sample Properties box (see Figure 27). To display this box:

— or —
Toggle sample click the Toggle sample properties button.
properties button
The available options depend on the application: :
 when a matrix is defined (compound evaluated by balance to 100%), no other optimization is

possible;
 the Sample smaller than mask option is not available for liquid samples;
 the Unknown dilution option is available only when an additive is defined;
 the Unknown L.O.I. option is only available for fused beads.
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Table 6
Option Description
No (don't normalize) no normalization is performed, the sum of all concentrations can be
different from 100%
Matrix = 100%- one of the compounds is evaluated by balance to 100%
others
Unknown thickness when the sum of all concentrations exceeds 100%, the thickness is de-
creased; it is increased when the sum is below 100%
Sample smaller than when the sum of all concentrations is below 100%, all the intensities
mask are multiplied by a common factor
Unknown dilution the amount of additive is adjusted so the sum of all concentrations (in
the original material) is equal to 100% (this modifies the matrix effects)
Unknown L.O.I. the LOI, and thus the real dilution, is adjusted so the sum of all con-
centrations (in the original material) is equal to 100%
4.3.4. How to set a concentration
It is possible to set a specific value to a concentration (e.g. when it is known by another analysis,
or set to 0 when it is absent), or to define a specific way of calculation (e.g. choice of a given line
or calculation by balance to 100%).
This choice can be made by a right-click the line of the compound in the Quant window (context-
sensitive menu).
Figure 28: Context-sensitive menu to set a concentration
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Table 7
Option Description
Set not present force the concentration to 0; it is displayed in red in the list
Set matrix the compound is computed by balance to 100% from the sum of the
other compounds; it is displayed in blue in the list
Fix concentration the concentration is fixed to a value; it is displayed in red in the list
Select line the concentration is evaluated using this line
Chg formula change the chemical formula of the compound
Delete removes the compound from the list; it does not appear even when the
Show all elements option is selected
4.3.5. Adjustable display parameters
Choosing the columns of the Concentration table
It is possible to define which data appear in the Concentration table. This does not influence the
printout.
To change the columns:
A display the Select Quantitative Window Columns dialog box; select the
Quant columns command in the View menu
Quant columns — or —
button click the Quant columns button;
B To add an element to the display; select this element in the left-side

list, and then click the Add button;
Add button
C To remove an element from the display; select this element from the
right-side list, and then click the Remove button
Remove button
D To change the order of the columns; click an element of the right-side
list, then click the Up or Down arrow button;
Up and Down
arrow buttons
E click OK to validate the changes
— or —
Cancel to discard them
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Figure 29: Select Quantitative Window Columns dialog box
4.3.6. Launching the subsequent evaluations
Once the parameters have been modified, repeat the whole evaluation process, i.e.:
A initialize the calculation, with the Initialize command of the Quanti

menu,
— or —
Initialize button
with the Initialize button;
 the Status bar displays "Ready for calculation";
Compute con-
centrations
B launch the calculation with the Compute command of the Quanti
button menu
— or —
click the Compute concentrations button;
C if you want to interrupt the calculation (when it lasts e long time), press
the Stop calculation button. As the calculation is not completed, it will
Stop calculation
button not be possible to print or save it.
Note
The calculation is launched directly after the initialization when the Automatically
run evaluation after successful initialization option is checked (Qualitative Op-
tion dialog box, Calculation tab).
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4.4. Saving and printing the quantitative results
If an error occurred during the computation, or if the computation was aborted, an error message
is displayed in the Status bar and the Save results and Print commands are not available (the
buttons are grayed).
Otherwise, once the result is calculated, the concentrations appear in black and the Status bar
shows "ready".
Figure 30: Status bar
Saving the results in an EVAL2 file
It is possible to save the result in an EVAL2 file. For this:
Saving the results to the Results database
It is possible to save the result in the Results database (Measure.MDB); it can then be retrieved
with the RESULTS MONITOR. For this:
A choose the Save results command of the Quanti menu

— or —
Save results
click the Save results button.
button
When a batch (BAT file) or a script (VBS, JS… file) is defined in the application (EVM file), this
batch or script is executed when saving the results in the database. .
Copying the results to the clipboard
The results can be copied to the clipboard, as a table, and be pasted into another Windows®-
based application (e.g. a spreadsheet).
To copy the results to the clipboard:
A choose the Copy to clipboard command in the Tool menu

— or —
Copy button click the Copy button
Defining the printing style
The units and the number of decimal ciphers are defined by a WZM file. The other parameters of
the WZM file (such as the character font and color) are not taken into account by EVAL2. To use
all the features of the WZM, it is possible to print from the RESULTS MONITOR after the export
of the results in the database (see above).
To declare a WZM file to the document:
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A when the Evaluation Methods dialog box is not on screen: choose the
Evaluation methods command of the View menu
— or —
click the Toggle method bar button;
Toggle method
bar button B click the Browse button at the right of the Format Method text box to
select a new WZM file;
— or —
Browse button to use the default formatting, clear the Format Method text box;
Close button C If you want to remove the Evaluation Methods dialog box from the dis-
play: click the Close button,
— or —
click again on the Evaluation Methods button.
The general parameters, such as the page size and the layout (portrait or
landscape) are defined in the Print Setup dialog box:
D choose the Print Setup command in the File menu.
Printing the results
To display a preview of the printout:
A choose the Print Preview command in the File menu.
To print the result:
A choose the Print command in the File menu

Print button
— or —
press the CTRL+P key combination
— or —
click the Print button.
The menu command and the key combination display the Print dialog box, where it is possible to
choose the printer. The Print button directly starts the printing.
The printing can also be performed by the RESULTS MONITOR after the export of the results in
the database (see this topic).
See also previous section: “Defining the printing style”.
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5. Graphical display and qualitative evalua-
tion
The aim of the qualitative evaluation is to give the list of the detected elements (i.e. peaks above
the detection limit), without any quantitative information (the concentration is not calculated).
The qualitative evaluation is performed in a Quali window (see section 2.3.2 ”The Quali win-
dows”, page 17).
Figure 31: Qualitative evaluation in a Quali window
5.1. Items of a Quali window
A Quali window is a composite document that can contain three types of objects: Ranges, Ele-
ments and Labels. As these words also have a general meaning, they are written with an upper
case capital letter when they refer to the EVAL2 items.
5.1.1. Ranges
In a single run, a sample can be measured with different sets of parameters (tube high voltage,
tube filter, detector parameters); in this case all the measurements are stored in a single SSD
file.
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Graphical display and qualitative evaluation SPECTRA V3 - EVAL2
When a single SSD file contains several measurements, each measurement is called a "Range".
In the Quali window, each range is displayed as a separate curve.
To know more about Ranges, see the section 5.5.3 “Color of a Range”, page 54
5.1.2. Elements
An Element is the set of spectral lines that are emitted by the chemical element. The spectral
lines of the Element are displayed as sticks on the graphic.
The positions of the sticks correspond to the energy of the lines. The heights of the sticks are
automatically adjusted to the graphical display of the Ranges. The height of the sticks can then
be adjusted manually, but the relative height remains the same for the sticks of the same Ele-
ment.
To know more about Elements, see:
 the section 5.4 “Qualitative evaluation”, page 47

 the section 5.5.5 “Display parameters of the spectral lines (Elements)”, page 56
5.1.3. Labels
A label is a text box that that is linked to a specific point of the graphic through a stroke. It can
be used to point out a specific part of the graphic, and especially the spectral lines. It is just a
graphical item for the convenience of the user.
To know more about Labels, see:
 the section 5.5.6 “Creation and handling of Labels”, page 57
5.2. Creation of a Quali window and import of a spec-

trum
The graphical window, or Quali window, is the window where the spectra are displayed. A
graphical window can be created in two ways:
A in the Window menu, choose New Quali window;

— or —
Alternative Mode
Window button in a Quant window, click the Alternative Mode Window button.
When SSD files were already imported, the graphical window displays the related spectra. When
the EVAL2 document was empty, the graphical window is also empty; the curves appear auto-
matically when the SSD files are imported (see section 3 “Importing a sample”, page 19). There
is one curve for each range, i.e. several curves can be displayed for a single file.
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SPECTRA V3 - EVAL2 Graphical display and qualitative evaluation
5.3. Graphical display after a quantitative evaluation
The Quali window can be used to display the spectra and the positions of the lines after a quan-
titative evaluation.
The Quali window automatically displays the spectra (ranges) of the SSD file used for the quan-
titative evaluation (i.e. processed in the Quant window). To add the sticks representing the line
(Element):
A in the Quali menu, choose the Show lines command.

This command is only available after the quantitative evaluation.
To change the layout of the graphic, see section 5.5 “Display tools and options”, page 52.
5.4. Qualitative evaluation
5.4.1. Automatic evaluation
To perform an automatic evaluation:
A select the Evaluation command in the Quali menu.

This is usually the first operation done after the import of the spectrum.
The qualitative evaluation algorithm performs a peak search on the spectra, using the curvature
of the curves: a peak corresponds to a minimum of the second derivative. For this, the curves
are smoothed with a Savitzky-Golay algorithm.
Figure 32:Peak search algorithm using the Savitzky-Golay smoothing and the second derivative
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An element is considered as present when the net height Nnet of his peak (in cumulated counts)
is above the level of the noise, determined by the level of the background Nbkg and the Poisson's
law:
N net  N bkg  k  N bkg
where k is a statistical coefficient related to the confidence level, usually set to 3. When more
than one line is available for a single element, the algorithm considers several lines to avoid a
"false detection" due to an overlap.
5.4.2. Parameters of the qualitative evaluation algorithm
Some parameters of the qualitative evaluation algorithm can be changed. They are in the Auto
Quali and Quali filter tabs of the Qualitative Options dialog box.
To display the Qualitative Options dialog box:
A in the Tools menu, select the Options command.
Auto Quali tab
The peak search and peak filtering parameters are in the Auto Quali tab:
 Peak search noise threshold: the k statistical parameter in the Poisson's law; the higher
the value, the more restrictive the filter (low concentration elements may not be detected);
 Peak search energy window: width of the sliding segment in the Savitzky-Golay algorithm;
 WDX: 2-Theta search window: when a peak is detected, it is attributed to the nearest
element that is inside this search window (this is necessary due to possible shifts); the factor
in this text box is multiplied by the collimator aperture;
 Concentration limits for view line: the lines of the elements which concentration is below
this level are not displayed.
Figure 33: Auto Quali tab of the Qualitative Options dialog box
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Quali filter tab
This tab represents a periodic table of the elements. When an element is displayed in gray, it is
never included in an automatic qualitative evaluation; when it is displayed in green, it is checked
by the qualitative evaluation algorithm.
To activate or de-activate an element:
A Click the element box of interest

— or —
right-click the element and in the context-sensitive menu that appears, choose Select or No
check.
Figure 34: Quali filter tab of the Qualitative Options dialog box
5.4.3. Manual adjustment
To add or remove the sticks corresponding to an element:
A if necessary, display the XRF Lines window: click the Elements

toolbar button
— or —
Elements toolbar select the Elements toolbar command in the View menu
button
B Click the box of the element to display or hide.
The XRF Lines window represents a periodic table of the elements. When an element is dis-
played, its box is in light gray and its indicator is red. When an element is hidden, its box is in
dark gray and the indicator is black.
Figure 35: The iron lines are displayed and the cobalt ones are hidden
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For more information on the XRF Lines window, see the section 2.3.3 “Organizing the win-
dows”, page 17
Selection of a range or an element
Some tools only apply on one range (curve) or element (sticks). The selection determines the
object that is affected by those tools. It is performed using the context-sensitive menu:
A right-click the object of interest
B in the menu that appears, choose the Select option.
Identifying an element or a curve with the pop-up information
When the mouse cursor is let still on an object (a Range or a stick of an Element), a pop-up la-
bel (or tooltip) displays the name of the object.
Figure 36: Pop-up information window for the identification of a line
The information displayed in the pop-up window can be set up for the Ranges. The settings are
defined in the Scan display tab of the Qualitative Options dialog box:
A in the Tools menu, choose the Options… command.
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Table 8
Option Description
Show calculated In case of a scan measurement, it is possible to determine the back-
background ground using the whole scan and not fixed positions; this option
shows the background that is calculated in this case.
Show measurement The measurement parameters for the range (i.e. tube high voltage
parameters in tooltips and filter) are displayed along with the file name and the name of the
measured lines.
Show integral rate in The count rate I. Rate for the whole spectrum (i.e. the number of
tooltips counts per second without consideration of the height of the count) is
displayed
Hide non selected When several files are imported to EVAL2, the “selected file” is the
files by default file to which the selected range belongs. With this option checked,
the non files are not displayed.
Auto select the active When several files are imported to EVAL2, only one of them can be
quantitative sample used for the quantitative evaluation. When this option checked, the
selected file is automatically the sample that appears in the Quant
window.
Intensity scale option Select the unit of the Y-scale. The scale itself (linear or square root)
is set by the context-sensitive menu (right-click the Y axis, see sec-
tion 5.5.2 “X- and Y-scale setup”, page 53).
Figure 37: Scan display tab of the Qualitative Options dialog box
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5.5. Display tools and options
5.5.1. Zooming
The zoom can be performed in two ways:
A stretch a box around the area to be magnified:
B click the top left corner of the area of interest, and
C move the mouse pointer to the bottom right corner while holding the click; then
D release the click;

 during this operation, the mouse pointer looks like a magnifying glass;
— or —
A right-click anywhere in the graphical window, and
B choose Zoom+ in the context-sensitive menu that appears;

 the zoom is performed around the position of the click.
Figure 38: Zooming the curves in a Quali window
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There are three ways to zoom back (or unzoom):
 to double-click anywhere on the graphic;

 right-click anywhere in the graphic, and in the context-sensitive menu, choose Zoom - or
Zoom reset;
 right-click the Y-axis and select Reset y zoom: this keeps the X range but displays the full
data of this X range.
Figure 39:Zooming with the context-sensitive menu
If the mouse has a wheel third button, it is also possible to use the wheel to zoom in and out.
5.5.2. X- and Y-scale setup
X-scale
The X-scale can be:
 proportional to the square root of the energy: according the Moseley's law, the lines of a
given type (e.g. the K lines) are spaced evenly with this scale; in this case, the X-scale can
be graduated in keV (energy of the photons) or in Å (wavelength of the radiation);
 proportional to the energy; in this case, the scale is graduated in keV.
It can also be:
 in increasing order of the energy: this is the "natural" order of an axis;

 in decreasing order of the energy: the lines are in the same order as the 2 order in a
wavelength dispersive spectrometer.
The X-scale is chosen with a right-click the X-axis; the options of the context-sensitive menu are:
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 Kev <-: scale in square root of energy, in decreasing order, graduated in energy (keV); this
is the default mode;
 KeV ->: scale in square root of energy, in decreasing order, graduated in energy (keV);
 LKeV <-: scale linear in energy, in decreasing order;
 LKev ->: scale linear in energy, in increasing order;
 Ao: scale similar to Kev <-, but the graduations are the wavelength of the radiations in
Angström (Å);
 °2Theta crystal (where crystal can be LiF200, PET…): scale linear in degrees; only the
ranges measured on the same crystal are displayed
Y-scale
The Y-scale can be set with a right-click the Y-axis (context-sensitive menu):
 proportional to the count rate: select Lin in the context-sensitive menu;

 proportional to the square root of the count rate: select Sqrt in the context-sensitive menu.
5.5.3. Color of a Range
The colors of the Ranges (spectra) follow the rules set in the Color scheme tab of the Qualita-
tive Options dialog box. To open this dialog box:
A click the Options… command of the Tools menu.

When several SSD files are imported, it is usually not possible to have individual colors for each
Range (curve); a color is used to highlight the Ranges that have something in common, and thus
point out the similarities and discrepancies between them. The options are:
 Same color except selected range: this highlights a single Range;

 Same color for all except selected file: this highlights the Ranges belonging to the same
SSD file;
 Same color for same parameters: when only one SSD file is imported, this option allows a
different color for each Range ; when several SSD files are imported, this allows to compare
what can be compared;
 Same color for same file order: the color depends on the order of the Range in the SSD
file.
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Figure 40: Color scheme tab of the Qualitative Options dialog box
To select a Range:
A right-click the related curve, and in the context-sensitive menu, choose Selection.
When the Same color except selected range or the Same color for all except selected file
option was set, this operation changes the colors of the curves.
To set the colors:
A right-click the related curve, and in the context-sensitive menu, choose Color;
B in the Color dialog box that appears, select the color and
C click OK.
5.5.4. Display of the background line
The background line is automatically displayed when the Show calculated background option
is checked in the Scan display tab of the Qualitative Options dialog box (see Figure 37).
To display the Qualitative Options dialog box:
A in the Tools menu, choose the Options… command.
The option must be checked before the import of the SSD file.
The background line is computed with the same algorithm as the one used for the Lower Enve-
lope method (see the subsection "Evaluation of the intensities" of the section 4.1.2).
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The background line is always displayed in blue. A right-click the background line is considered
as a right-click the related Range.
Figure 41:
5.5.5. Display parameters of the spectral lines (Elements)
Height of the sticks
To adjust the height of the sticks:
A place the mouse pointer at the top of a stick;

 the shape of the pointer changes to a hand pointing the forefinger;
B press the mouse button and hold the click while moving the pointer up or down;
C release the button when the aimed height is reached.

 This adjusts the height of all the sticks figuring the lines of the same element together.
Figure 42: Adjusting the height of the sticks figuring the lines for an element
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Color of the sticks
The colors of the sticks figuring the spectral lines follow the rules set in the Color scheme tab of
the Qualitative Options dialog box (see figure 5-10). To open this dialog box:
A Click the Options… command of the Tools menu.
The options are:
 Same color for same atomic number: all the sticks of a given Element have the same
color;
 Same color for same order of selection: the color of each stick is defined independently;
the colors are stored (in the Windows® registry), so for the next samples to be processed,
the color of a stick can be set just by selecting it, following the same color pattern.
To change the color of an element (first option) or of a stick (second option):
A right-click one of the lines;
B in the context-sensitive menu, select Color;
C in the Color dialog box, select the color and
D click OK.
Removing the sticks of an element
To remove the sticks representing the lines of an element:
A right-click one of the sticks;
B in the context-sensitive menu, select Delete element.

where element is the chemical symbol of the element.
It is also possible to remove all the sticks on the display:
C in the Quali menu, choose the Delete all elements command.
5.5.6. Creation and handling of Labels
A label is a text box that that is linked to a specific point of the graphic through a line (see sec-
tion 5.1.3 “Labels”, page 46).
To add a label:
A right-click anywhere in the graphic (except on a curve or on an element stick)
B in the context-sensitive menu, choose Label.
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C in the Insert Label dialog box that appears, type in the text of the label;
D choose the orientation of the text box: Horizontal, 45 Degrees or 90 Degrees;
E click OK.
Figure 43:Labels on the graphic
Once a label is created, you can:
 move the attachment point:
A click the attachment point, and
B move the cursor while clicking; the whole label (text box, line and at-
tachment point) moves;
 move the text box, the attachment point remaining the same:
A click the text box and
B move the cursor while clicking;
 change the text or the orientation of the text box:
A right-click the label, and in the context-sensitive menu,
B choose Edit;
 remove the label:
A right-click the label, and in the context-sensitive menu,
B choose Delete;
Figure 44:Moving the attachment point (left) or just the text box (right)
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Automatic creation of labels
To label the sticks corresponding to an element:
A right-click one of the sticks,
B in the context-sensitive menu that appears, choose Label this element.

 This writes the name of the spectral lines on the top of the sticks.
Figure 45: Labels on the top of the Elements
To label a range:
A right-click the range of interest;
B in the context-sensitive menu that appears, choose Label this range.
Figure 46: Labeling the Ranges
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5.6. Saving and printing the qualitative results
Saving the results in an EVAL2 file
It is possible to save the result in an EVAL2 file. For this:
A choose the Save as or the Save command of the File menu

— or —
Save button
click the Save button
Copying the graphic to the clipboard
The graphic can be copied to the clipboard, as a picture, and be pasted into another Windows®-
based application.
To copy the results to the clipboard:
A choose the Copy to clipboard command in the Tool menu

— or —
Copy to clip- click the Copy to clipboard button
board button
Printing the results
The results can be printed, provided a printer is installed.

To display a preview of the printout:
A choose the Print Preview command in the File menu.

The general parameters, such as the page size and the layout (portrait or landscape) are de-
fined in the Print Setup dialog box:
A choose the Print Setup command in the File menu.

To print the result:
A choose the Print command in the File menu

— or —
press the CTRL+P key combination
Print button
— or —
click the Print button
The menu command and the key combination display the Print dialog box, where it is possible to
choose the printer. The Print button directly starts the printing.
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6. Glossary
Analyzed thickness
The analyzed thickness describes the sample layer from which 90% of the intensity
is generated. It is the thickness that corresponds to the depth from which the specific
radiation can emerge and can be calculated depending on the matrix. When the
sample is thinner than the analyzed thickness, the intensity of the line depends on
the thickness of the sample. When the sample is thicker than the analyzed thick-
ness, the intensity does not depend on the sample thickness; the sample has an "in-
finite thickness".
Compound
A chemical compound is a set of atoms linked by chemical bonds. In SPECTRAplus,

the compounds are used to determine the concentrations in light elements.
Light elements are difficult or impossible to measure in XRF (their fluorescence yield
is poor, and their lines have a low energy and are easily absorbed). Thus, the line of
the heaviest element (or key element) is measured, and the other elements of the
compound are determined by stoichiometry. Typical compounds are oxides (e.g.
CaO, Na2O, Fe2O3…) and single elements (mono-element compound, e.g. Ca, Na,
Fe…).
Compton ratio
The purpose of X-ray fluorescence spectrometry is the qualitative and quantitative

determination of the elements in a sample by measuring their characteristic radia-
tion. As the sample is exposed to a beam of X-ray quanta from a tube, a proportion
of these X-rays also reach the detector in the form of radiation background as a re-
sult of physical scattering processes. While the scattered Bremsstrahlung proportion
generally produces a continuous background, the scattered characteristic radiation
of the anode material contributes towards the line spectrum. Besides the lines of el-
ements from the sample, the anode material's lines and the scattered Bremsspek-
trum usually appear as well as a background.
The intensity of the scattering depends on the composition of the sample: for sam-
ples that are mainly composed of light elements (light matrix), the proportion of scat-
tered radiation is high. In samples composed mainly of heavy elements (heavy ma-
trix), the scattered proportion is relatively low.
Background and characteristic scattering can be very effectively reduced by inserting
a suitable absorption material between tube and sample.
The Rh quanta coming from the tube strike the sample elements' electrons. In this
process, some of a quantum's energy is transferred to an electron. The X-ray quan-
tum therefore loses energy. The intensity of the quanta scattered by the Compton ef-
fect depends, among other factors, on the tube radiation's angle of incidence to the
sample and on the take-off angle of the radiation in the spectrometer. As these angle
settings are fixed in a spectrometer, a somewhat wider peak appears on the low-en-
ergy side of the appropriate Rh peak. These peaks are called "Compton peaks."
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Glossary SPECTRA V3 - EVAL2
In EVAL2, the Compton factor is defined as the calculated Compton divided by the
measured factor; when the calculated concentrations are close to the real ones, the
ratio is close to 1. If you get a Compton factor higher than 1, it means the matrix is
too light and you can add oxygen or take away a light matrix.
If you do not know if your samples are oxides or elements you should use the Comp-
ton factor to optimize the matrix.
The Compton factor can be applied from a light to a moderate light matrix.
For heavier matrices you can use the Rayleigh factor (see further Rayleigh ratio).
Key element
In a compound, the key element is the element used for the evaluation. The other
elements of the compound are determined by stoichiometry.
Lower limit of detection
The lower limit of detection, or LLD, is the minimum detectable concentration of an

element or compound in a matrix. It is given by the following expression:
3 I Bkg
LLD  
m t
in which
 m is the sensitivity;
 IBkg is the intensity of the background at the defined wavelength;
 t the counting time on the background.
A peak can be detected only when its net height is above the fluctuations of the sig-
nal, which can be determined by applying the Poisson's law on the background level;
this net height is then converted into a concentration, with the calibration coefficient
and the matrix corrections.
A LLD is always specific for an element in a given matrix and should be presented
together with the counting time. The detection limit for the same element can vary
because of the difference in matrix. For example, the detection limit for S in Oil is dif-
ferent from S in a metal sample.
Matrix
In general, the matrix is the part of the samples composed of the major com-
pounds/elements. In most of the cases, the matrix is not measured, for example CH2
in oils.
In SPECTRAplus, a matrix is a compound whose concentration is evaluated from the
other concentrations by balance to 100%. It appears in blue in the Concentration list.
It is typically used to estimate the concentration of a compound that has no measur-
able element (e.g. oil, polymer, water), or when the concentration itself has no inter-
est (e.g. iron in steel).
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SPECTRA V3 - EVAL2 Glossary
Moseley's law
The Moseley's law is an empirical law discovered by Henry Moseley in 1912: the
square root of the frequency of the radiation follows an affin law in Z (atomic num-
ber):
  C  (Z   )
where C and  are constants for a given type of line (e.g. all the K have the same
constants, all the K lines have their own…). Therefore, the energy of the photon fol-
lows a similar law (this conclusion comes with the definition of the Planck's constant
h):
E  C  h  (Z   )
thus, on a scale in square root of the energy, the lines of a given type are spaced
evenly.
Planck's constant
The Planck's constant h links the energy E of the photons and the frequency  of the
radiation, or its wavelength :
E = h· = h·c/
in which c is the speed of light in vacuum (2.997 924 58·108 m/s).
h ≈ 6.626 1·10-34 J·s
When the wavelength is in Å and the energy is in keV, the formula becomes
E ≈ 12.4/
Poisson's law
The Poisson's law is a statistical law followed by the XRF signal. When N counts are
cumulated during a period t, then the standard deviation N can be estimated by the
square root of the number of counts
N  N
and the standard deviation I on the intensity I = N/t (count rate) is
N N I
I   
t t t
This allows the calculation of the statistical error and of the lower limit of detection:
the statistical error is taken as
N  k   N
I  k   I
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Glossary SPECTRA V3 - EVAL2
where k is a constant related to the confidence level, usually taken as 3.
Rayleigh ratio
While some incident X photons are captured by the photoelectric effect (giving the
fluorescence), some other are scattered by Rayleigh effect by the atoms of the sam-
ple. When the characteristic lines of the X-ray tube are not filtered, they give Ray-
leigh lines, i.e. lines with the same energy as the incident ones.
The height of the Rayleigh lines can be computed from the sample composition; the
ratio between the height of the measured Rayleigh lines and the calculated Rayleigh
line is called the Rayleigh ratio; when the calculated concentrations are close to the
real ones, the ratio is close to 1.
The Rayleigh ratio can be used to optimized sample parameters (e.g. thickness,
density, dilution…) of heavy matrix samples (the Rayleigh diffusion is more important
on heavy elements), but only on amorphous, or best liquid sample (due to diffraction
phenomena).
Statistical error
The statistical error is the error due to the fluctuation of the XRF signal. It can be
evaluated with the Poisson's law (the statistical error is three times the standard de-
viation). It is a part of the error on the concentration, which also includes the error of
preparation and the error of the calibration.
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7. Appendix
A Menus
Window Management menu
Table 9: Window Management menu

Command Other access Effect
Restore when the window is maximized or minimized, use this
command to be able to adjust yourself the size of the win-
dow
Move when this command is activated, the only possible action
with the mouse is to move the window; this can be useful
when, after having changed the resolution of the screen, the
window spreads out of the screen and you are unable to
reach the borders to resize it
Size when this command is activated, the only possible action
with the mouse is to resize the window
Minimize for an Evaluation window: the window is reduced to a small
toolbar, with only the name of the window and three buttons
for the EVAL2 window, the window disappears, only the

button in the Taskbar remains
Maximize for an Evaluation window, it adjusts its size so it fits exactly

the EVAL2 window;
for the EVAL2 window, it adjusts its size so it fits the whole
screen
in both cases, the size cannot be changed
Close (Quali or CTRL+F4 close the current Quant or Quali window
Quant window)
Close (EVAL2) ALT+F4 quit the program
Next CTRL+F6 go to another Quali or Quant window
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Appendix SPECTRA V3 - EVAL2
File menu
Table 10: File menu

Command Other ac- Effect
cess
New CTRL+N create a new Quant window
CTRL+O open an existing EVAL2 file
Close CTRL+F4 close the current Quant or Quali window
CTRL+S save the current data (Quat and Quali window) in an EVAL2
file, with the default name
save the current data (Quant and Quali window) in an

EVAL2 file, with a specific path and name
Import raw data open the Select Sample(s) for Evaluation dialog box; the
selected SSD file is then imported in the document
when the EVAL2 document already has an SSD file, then
the new SSD file is added to the document; evaluation is no
longer possible, but spectra can be compared
Next document Remove the current SSD file and open the Select Sample(s)
for Evaluation dialog box; the selected SSD file is then im-
ported in the document
Print CTRL+P Quant window: print the concentrations; see section 4.4
“Saving and printing the quantitative results”, page 43
Quali window: print the graphic; see section 5.6 “Saving and
printing the qualitative results”, page 60
Print preview display a preview of what will be printed
Print setup open the Print Setup dialog box: choice of the printer, of the
paper orientation…
Exit ALT+F4 quit the program
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SPECTRA V3 - EVAL2 Appendix
View menu
Table 11: View menu

cess
Toolbar display or hide the Toolbar with the shortcut buttons
Status bar display or hide the Status bar, at the bottom of the
EVAL2 window
nth Quant window switch to the corresponding window
— or —
nth Quali window
All elements Display the elements that were found absent
Commands specific to the Quant windows

Evaluation methods display or hide the Evaluation Methods dialog box
Sample properties display or hide the Sample Properties dialog box
Quant columns display the Select Quantitative Window Columns dialog

box
Commands specific to the Quali windows

Elements toolbar display or hide the Elements toolbar (periodic table of
the elements)
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Quanti menu
This menu is available only for the Quant windows.
Table 12: Quanti menu.

cess
Initialize set the concentration to their default values in order to start
the calculation
see section 4.2.3 “Launching the first evaluation”, page 34
Compute start the calculation of the concentrations
see section 4.2.3 “Launching the first evaluation”, page 34
Save results store the results in the Results database (Measure.MDB)
see section 4.4 “Saving and printing the quantitative re-
sults”, page 43
Stop calculation stop the calculation that is running
Add compound display the Insert Compound dialog box
Quali menu
This menu is available only for the Quali windows.
Table 13: Quali menu

Command Other Effect
access
Evaluation launch the qualitative evaluation, and display the elements
sticks
Show lines display the sticks representing the lines of the elements found
in a quantitative evaluation;;
only the elements which concentration is above a given
threshold are displayed; this threshold is set at the Auto Quali
tab of the Qualitative Options dialog box
Label lines place a Label on the top of each line
Rearrange la- move the labels according to the current zoom
bels
Delete all ele- remove all the sticks figuring the elements from the display
ments
Hide inactive when a curve is selected (right-click the curve, option Select),
files only the curves of the same SSD file are displayed
Display all files display all curves, for the SSD files imported into the document
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Advanced menu
Table 14: Advanced menu

Command Effect
Specific to Quant windows
Standard Material Import a standard material and display its concentra-
tions
Evaluate by GUID Simulate the automatic evaluation by QUANTEVL2;
type in the general unique identifier (e.g. read with
DUMPSSD) to perform this evaluation
Specific to Quali Windows
Sample absorption Plot the sample absorption (calculated form the com-
position) in arbitrary Y-scale
Tube output Plot the tube spectrum (theoretical model)
Window menu
Table 15: Window menu

Command Effect
New Quali window create a new Quali window
New Quant Window create a new Quant window
Tile horizontally all the windows are displayed, one above the other, without overlap
Tile vertically all windows are displayed, besides each others, without overlap
Tools menu
Table 16: Tools menu

Command Effect
Options… display the Quantitative Options or the Qualitative Options dialog
box, according to the type of the current window
Copy to clipboard copy the content of the current window, so it can be pasted into
another document (e.g. text processor, spreadsheet or presenta-
tion)
see section 4.4 “Saving and printing the quantitative results”, page
43 and 5.6 “Saving and printing the qualitative results”, page 60
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Help menu
Table 17: Help menu

About Eval2… display the About Eval2 dialog box, with the
version number of the software
B Toolbar
Figure 47:
File Zone
Table 18: File Zone

File | Next document Remove the current SSD file and open the Select Sam-
ple(s) for Evaluation dialog box; the selected SSD file is
then imported in the document
File | Import raw data open the Select Sample(s) for Evaluation dialog box;
the selected SSD file is then imported in the document
when the EVAL2 document already has an SSD file,
then the new SSD file is added to the document; evalu-
ation is no longer possible, but spectra can be com-
pared
Evaluation Zone
Table 19: Button common to both windows

View | All elements display the elements that are absent
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Table 20: Buttons specific to Quant windows

Quanti | Initialize set the concentration to their default values in or-
der to start the calculation
see section 4.2.3 “Launching the first evaluation”,
page 34
Quanti | Compute start the calculation of the concentrations
see section 4.2.3 “Launching the first evaluation”,
page 34
normalize: apply the Sample smaller than mask
option (Sample Properties box, see section 4.3.3
“How to change the optimizations (automatic ad-
justment of sample parameters)”, page 39)
Quanti | Save results store the results in the Results database (Meas-
ure.MDB)
see section 4.4 “Saving and printing the quantita-
tive results”, page 43
Quanti | Stop calculation stop the calculation that is running
display the concentration in compounds or in ele-

ments
display the original concentration (i.e. in the mate-

rial before the preparation) or the prepared con-
centration (i.e. in the sample that is measured,
after preparation)
View | Quant columns display the Select Quantitative Window Columns
dialog box
View | Evaluation methods display or hide the Evaluation Methods dialog box
View | Sample properties display or hide the Sample Properties dialog box
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View/Quali zone
Table 21:
View | Elements toolbar display or hide the Elements toolbar (periodic ta-
ble of the elements)
Quali | Hide inactive files when a curve is selected (right-click the curve,
Quali | Display all files Select option), this buttons allows to display or
hide the curves that do not belong to the same
SSD file as the active curve
Window zone
Table 22 : Alternative mode window

Command Effect
in a Quant window, press the button to switch to the corresponding Quali
window or to create it when it does not exist;
in a Quali window, press the button to switch to the corresponding Quant

window or to create it when it does not exist
Tools zone
Table 23
Tools | Copy to copy the content of the current window, so it can be pasted
clipboard into another document (e.g. text processor, spreadsheet or
presentation)
see section 4.4 “Saving and printing the quantitative re-
sults”, page 43 and 5.6 “Saving and printing the qualitative
results”, page 60
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Print zone
Table 24
Command Effect
Quant window: print the concentrations (fast print)1; see section 4.4 “Saving
and printing the quantitative results”, page 43 and 5.6 “Saving and printing
the qualitative results”, page 60
Quali window: print the graphic (fast print); see section 5.6 “Saving and
printing the qualitative results”, page 60
Help zone
Table 25
Help | About display the About EVAL2 dialog box, with the version num-
EVAL2… ber of the software
1
the printing is launched without opening the Print dialog box; it is thus different from and the File | Print
menu command or the CTRL+P key combination
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C Windows and dialog boxes
C.1 Importing a sample
SPECTRAplus Login dialog box
This dialog box appears when the logon limit time is reached (see section 1.4 “Starting EVAL2”,
page 10). This time is set in the SYSTEM CONFIGURATION. Most programs of the SPEC-
TRAplus package require to be logged.
Figure 48
To log on:
A Fill in the User name and the Password text fields;
B Click OK.
See also the section 1.4 “Starting EVAL2”, page 10.
Select Sample(s) for Evaluation dialog box
This dialog box is used to choose the data that will be processed. It appears:
 when clicking the Evaluation button of the SPECTRAplus LAUNCHER

— or —
Import raw da-  when importing a sample from EVAL2, with the Import raw data/Next
ta/Next docu-
ment buttons document button or the related commands of the File menu.
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Figure 49:
Table 26
Control Description
Search database search in the Measure.MDB database and
display the samples that correspond to the
default criteria, or to the Advanced Search
criteria is the related window is opened
Advanced search open the Advanced Search dialog box, to
define specific search criteria
Default search open the Default Search Options dialog box
Evaluation option display the Advanced Evaluation Options
dialog box, to supersede the application
Controls available only from EVAL2
OK import the selected sample(s)
Cancel go back to the main window without import-
ing
Controls available only from SPECTRAplus LAUNCHER
Interactive Quant. open EVAL2 and import the sample into a
Quant window
Interactive Quali. open EVAL2 and import the sample into a
Quali window
Batch Quantification launch a batch quantification
See also the chapter 3"Importing a sample", starting at page 19.
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Default Search Options dialog box
Default search This dialog box appears when clicking the Default search button in the
button
Select Sample(s) for Evaluation dialog box. Here are defined the default
criteria to select the samples in the Measure.MDB database.
Figure 50:
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Table 27
Control Description
Search the database when the when this option is checked, the search is automatically
window is popped (check box) performed when the window is displayed, i.e. when clicking
the Import data file button (EVAL2) or on the Evaluation
button (SPECTRAplus LAUNCHER)
Sample list columns (button) display the Select Samples List Columns dialog box, where
it is possible to choose the columns of the table
Operators (radio buttons) Current: only the samples measured by the operator that is
logged;
Any: no filter
Date and number options (ra- Measured today: only the samples measured today
dio buttons Current week: only the samples measured this week
Past n days: only the samples measured during the last n
days
Past n samples: last n measured samples
No date and number limitation: no filter
Evaluation status Not yet evaluated (radio buttons): only display the samples
that are not evaluated
All samples (radio buttons): also display the samples that
are already evaluated
All occurrences of the same sample:
Methods (radio buttons) Any: no filter
Selected: only the samples that were measured with the
selected methods
Not selected: only the samples that were not measured
with the selected methods
the two last options activate the list of measurement meth-
ods
OK (button) Validate the parameters and close the window
Cancel (button) discard the changes and close the window
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Advanced Search dialog box
This dialog box appears when clicking the Advanced search button in the
Advanced search
button Select Sample(s) for Evaluation dialog box. Here are defined the criteria
to select the samples in the Measure.MDB database for one search.
Figure 51:
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Table 28
Control Description
Search raw data files (button) click this button to retrieve an SSD file without searching
the database
Sample list columns (button) display the Select Samples List Columns dialog box,
where it is possible to choose the columns of the table
Sample ID (check box and text to retrieve a sample by its name (as entered in LOADER):
field) check the box and type the name in the text field
it is possible to use the wildcards "?" (any character) and
"*" (any character string including the empty string), e.g.
"alu" can be found with "a*" and "a?u"
Operators (radio buttons) Current: only the samples measured by the operator that
is logged;
Any: no filter
Measured by: only the samples measured by the opera-
tor(s) selected in the list
Evaluated by: only the samples evaluated by the opera-
tor(s) selected in the list
Date and number options (radio From ― to: only the samples measured between the two
buttons) dates, or between the From date and today when the To
box is cleared
Measured today: only the samples measured today
Current week: only the samples measured this week
Past n days: only the samples measured during the last n
days
Past n samples: last n measured samples
No date and number limitation: no filter
Evaluation status Not yet evaluated (radio buttons): only display the sam-
ples that are not evaluated
All samples (radio buttons): also display the samples that
are already evaluated
All occurrences of the same sample:
Methods (radio buttons) Any: no filter
Selected: only the samples that were measured with the
selected methods
Not selected: only the samples that were not measured
with the selected methods
the two last options activate the list of measurement meth-
ods
These options apply only as long as the Advanced Search dialog box is displayed.
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Select Samples List Columns
This dialog box is used to set the columns that are displayed in the Select Sample(s) for Evalua-
tion dialog box, i.e. the data that are shown for every sample.
To display it:
A in the Default Search Options dialog box or in the Advanced Search dialog box, click the
Sample list columns button.
Figure 52:
Table 29
Control Description
remove the selected column (in the right list) from the display
insert the selected column (in the left list) from the display
move the selected column (in the right list) up or down in the list; the
column will be displayed one position left or resp. to the right
OK validate the changes and close the window
Cancel discard the changes and close the window
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Table 30
Column Description
Added compound additive of the preparation
Additive/Original mix ratio between the additive and the original material
All elements WDX: in case of reference sample for drift correction: state of the
MeasureAll field flag (set in the LOADER),
1 = force the measurement of the elements that belong to the meas-
urement method but that do not belong to the drift correction method
C. Method calibration method (name of the FCL file)
Color color of the sample as defined in LOADER
Created by name of the operator that was logged at the time of the creation of the
data in LOADER (can be different from Measured by)
Creation date date and time when the data were defined in LOADER (the measure-
ment is performed after the creation)
Data life For control samples and type standard samples: duration stored in the
Specification database, typed in the Validity (days) warning field
Diameter sample diameter as defined in the preparation
Dupl. duplicated, means that the sample was evaluated several times
Eval. date date of the evaluation
Evaluated whether he sample was evaluated or not
Evaluated by name of the operator that was logged at the evaluation time
F. Method format method (name of the WZM file)
FCL/EVM file path and name of the application (EVM file)
Is checked whether the sample was validated in QUERYRES (Results Monitor),
with the Remove and validate button (see the related manual, section
3.2.3 "Managing the Result List")
Is standard whether the sample is the standard of a calibration
M. Method measurement method (name of the MM file)
Meas. date date and time when the measurement of the sample ended
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Table 31
Column Description
Measured whether the sample was measured or not;
not measured means that the sample was created in LOADER, but the
measurement is not finished yet
Measured by operator that was logged when the measurement ended
MM File path and name of the measurement method
Position position of the sample on the sample loader when it was measured
Preparation name of the preparation
Qual std invalid When Quality Check is used: there was no valid
Run time duration of the measurement
SSD File path and name of the SSD file
SSD Status exist or not; see the column "Measured"
UID unique identifier of the sample in the database (16 bytes)
WZM File path and name of the format method
The program reads the name of the fields in the Measure.MDB database. Additional fields cre-
ated by the user may appear.
C.2 Columns of the Quant window
Select Quantitative Window Columns dialog box
This dialog box is used to set the columns that are displayed in the Quant window, i.e. the data
that are shown for every compound (see the sections 2.3.1 “The Quant windows”, page 15 and
4.3.5 “Adjustable display parameters”, page 41).
To display the Select Quantitative Window Columns dialog box:
A select the Quant columns command in the View menu,

— or —
Quant columns click the Quant columns button.
button
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Table 32
Control Description
remove the selected column (in the right list) from the display
insert the selected column (in the left list) from the display
move the selected column (in the right list) up or down in the list; the column
will be displayed one position left or resp. to the right
OK validate the changes and close the window
Cancel discard the changes and close the window
Figure 53:
Description of the compound
Table 33
Column Description
Formula Chemical formula of the compound
Z atomic number of the key element of the compound (i.e. the heaviest ele-
ment, the one which line is used to calculate the concentration)
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Results
Table 34
Column Description
Concentration concentration of the compound in the original material (before prepa-
ration);
the unit is the one defined in the WZM file, otherwise the default unit
is percent
Prepared element concentration of the element in the measured sample; in case of a
compound, only the concentration of the key element (i.e. the heavi-
est element of the compound) is displayed;
the unit is the one defined in the WZM when the Use format method
to display prepared element concentration box is checked (Evalu-
ation Methods dialog box, Display tab), otherwise it is in percent
Bound% concentration calculated by stoichiometry, when an element is linked
to measured elements in a compound
XRF% concentration calculated from the measured intensity
Imbalance Bound% - XRF%, when an element is linked to measured elements in
a compound
The columns below are displayed three times, corresponding to the three lines that can be
defined for a compound
Calc. concentration when several lines are available for a compound, the different
concentrations computed with each line are displayed in these
columns
Stat. error error on the concentration introduced by the fluctuation of the
signal (Poisson's law);
the error on the net intensity is calculated from the 3·σ of the
gross intensity, background intensity and overlaid intensity
LLD lower limit of detection
90% line absorption thickness of the layer of the sample that absorbs 90% of the line,
i.e. the layer that gives 90% of the signal for this line;
when the sample is thinner, the "loss of intensity" is automati-
cally corrected
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Description of the line
Table 35
Column Description
Line n name of the line
Line energy energy of the photons of the radiation
Wavelength wavelength of the radiation
Peak position position of the peak
Bkg. position position of the background in case of a peak/background method
Tube kV high voltage of excitation of the X-ray tube
Tube mA intensity of the current for the excitation of the X-ray tube
Filter filter between the X-ray tube and the sample (material and thickness)
Mask diameter of the mask
Collimator aperture of the collimator, in °
Crystal crystal used for the analysis: LiF 200, LiF 220, OVO-55…
Detector detector used for the measurement: proportional counter or scintilla-
tion counter
PHA-UL — PHA-LL upper limit (UL) and lower limit (LL) of the discrimination (pulse
height analysis, PHA)
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Description of the intensity
Table 36
Column Description
Mode and drift corr. factor applied to the intensity to take the atmospheric mode and
drift correction into account
Int. model peak/background method, or spectrum fitting method
Raw peak raw intensity, corrected by the drift correction, the atmospheric
mode, the absorption of the film (for liquids) and the overlaps
Background background intensity, corrected by the drift correction, the atmos-
pheric mode, the absorption of the film (for liquids) and the overlaps
Net int. net intensity, corrected by the drift correction, the atmospheric
mode, the absorption of the film (for liquids) and the overlaps
Actual int. intensity written in the raw file, before any calculation or correction.
Overlaid int. intensity from the neighboring peaks that contribute to the raw
height
Foil correction multiplication factor for the intensity to take the absorption by the
film into account
Peak/Bkg/Ovl deviation 3 error, i.e. three times the square root of the intensities ex-
pressed in counts
Raw int. = Actual int. × Mode and drift corr. × Foil correction
Net int. = Raw int. - Overlaid int. – Background
C.3 Dialog boxes and menus related to the Quant windows
Quantitative options
This dialog box is used to set the parameters of the Quant window (layout) and of the quantita-
tive evaluation.
To display this dialog box:
A while the active window is a Quant window, select the Options command in the View menu.
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Figure 54:
Table 37: Details view tab

Control Description
Multiple or single win- when displaying the Compound Details window (View details in the
dow option context-sensitive menu):
◦ Display all "details" in the same window: there is only one
Compound Details window;
◦ Create a new floating window each time: there is one
Compound Details window per compound;
Update option This zone is active only when the Display all "details" in the same
window option (see above) is checked
◦ On request from the context menu: the content of the
Compound Details window only changes when the View
details command is chosen in the context-sensitive menu
◦ Implicitly when the focus changes: the content of the
Compound Details window changes every time another
compound is selected (auto update)
Scan views When displaying the spectrum in a Quali window:

◦ Display element lines in scan view: the sticks of the lines
for the detected elements (i.e. which concentration is above
0) are displayed
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Figure 55:
Table 38: Modes tab

Control Description
Automatically initialize calcula- when this box is checked, there is no need to click the Ini-
tion when data is loaded (check tialize button (or to use the Quanti | Initialize menu op-
box) tion) after the importation of data
Automatically run evaluation when this box is checked, there is no need to click the
after successful initialization Compute button (or to use the Quanti | Compute menu
option) after the initialization of the calculation
Automatically initialize calcula- Self-explanatory
tion after an interactive change
Display concentrations using When this box is checked, the unit (% or PPM) that is used
WZM data is the one set in the WZM file
Close Methods and Sample When this box is checked, the Apply button in these dialog
properties dialog box on Apply boxes becomes Apply and close
Display loader input data The LOADER input data are the data that are entered
manually, depending on the definition file (e.g. LOI, mass
before ignition etc.).
Error handling options When these options are checked, the related errors are
ignored
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Figure 56:
Table 39: More modes tab

Control Description
Sum displayed compounds ac- When this option is selected, the concentrations are
cording to current display rules summed as they are displayed.
Sum all positive concentration When this option is selected, only the positive concentra-
compounds tions are summed.
Algebraic sum of compounds When this option is selected, all the concentrations, even
including calculated negative the negative ones, are summed.
values
Figure 57:
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Table 40: Printing tab

Control Description
Print intensities (check box) in the peak/background method only: print the intensities next
to the concentration
Print margin (text boxes) type in the margins in centimeter
Font (button) click this button to display the Font dialog box, where you can
choose the font (e.g. Arial, Times New Roman etc.), the style
(regular, italic, bold) and the size.
Create temporary file When a measurement is completed, the result of the automatic
(Temp_C) while storing re- evaluation is stored in a temporary file, Temp_C.DAT.
sults When this option is checked, this temp file is also created
when the result of the evaluation is stored in the database
Measure.MDB
Execute user batch com- The application (EVM file) can refer to a batch file, set in the
mand while storing results User calc. field (usually a BAT file); this file is executed at the
completion of the automatic evaluation after the measurement;
When this option is checked, this file is also executed after an
interactive evaluation, when storing the results in the database.
Evaluation Methods
This dialog box is used to choose the files used for the quantitative evaluation (especially the
application and calibration files), i.e. the ones used for the initial evaluation parameters.
To display the Evaluation Methods dialog box:
A click the Toggle method bar button

— or —
Toggle method use the View | Evaluation methods menu option.
bar button
Figure 58:
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Table 41: Methods tab

Control Description
Model name of the application (EVM file), and possibly the path relative
to the default directory
Calibration name of the calibration (FCL file), and possibly the path relative to
the default directory
Meas. Method name of the measurement method (MM file), and possibly the
path relative to the default directory
Format method name of the format method (WZM file), and possibly the path rela-
tive to the default directory
Modules lib name of the modules library (MLB file), and possibly the path rela-
tive to the default directory
User calc name of the automatic script (BAT, VBS, JS… file) that must be
run when saving to the database, and possibly the path relative to
the default directory
click this button to retrieve the path and filename with the Open
(Browse button)
dialog box
Sample Properties
This dialog box is used to display the Sample Properties dialog box:

— or —
Sample proper- click the Sample properties button.
ties button
Figure 59:
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Table 42
Parameter Description and options
Analyzed layer ◦ Infinite thickness assumed: the sample thickness is greater then
the analyzed thickness for every line;
◦ Area density: the sample does not have an infinite thickness for
every lines; the "thin sample" effect is determined with the area
density, i.e. the mass of the sample divided by the analyzed area
(in g/cm2);
◦ Diameter/Finished mass: the sample does not have an infinite
thickness for every lines; the "thin sample" effect is determined
with the diameter of the sample (in cm, assuming a cylinder) and
its mass (in g).
Additive formula chemical formula of the additive (see the section 4.1.3 “The application
(EVM file)” Preparation: foil, dilution and loss on ignition
◦ Added element not in sample: when this box is checked, the
elements contained in the additive are forced to 0
Ratio dilution of the original material, expressed by the ratio between one of the
following mass (see the section 4.1.3 “The application (EVM file)” Prepa-
ration: foil, dilution and loss on ignition
◦ Additive: mass of added material (Added-g);
◦ Original: initial mass of sample, before preparation (Original-g);
◦ Total: final mass of sample, i.e. Original + Additive (Finished
Mass-g);
B Choose the ratio in the drop-down list and its value in the text box
— or —
type the initial mass of sample in the Original-g text box, ad the mass
of additive in the Added-g text box.
Loss on ignition for a Fused bead preparation only (see the section 4.1.3 “The application
(EVM file)” Preparation: foil, dilution and loss on ignition
◦ Ignited-g is the mass of original sample, after calcination;

◦ Non-fused Total-g is the mass of uncalcinated sample+flux
before the fusion;
◦ Loss on ignition (% of original sample) is the LOI
Insert compound
The Insert Compound dialog box is used to add a compound during an evaluation. As the com-
pounds evaluated by measured elements are already in the material, the concentration of these
compounds must be either fixed or calculated by balance to 100%.
This dialog box is displayed with the Quanti | Add compound menu option.
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Figure 60:
Table 43
Control Description
Formula (text field) chemical formula of the compound
Fixed (radio button) with this option, the concentration is fixed to a given value, typed
in the Concentration text field
Matrix (radio button) with this option, the concentration is calculated by balance to
100%
Concentration (text field) active only when the Fixed option is checked;
type the concentration in % in the text field
OK (button) insert the compound and close the dialog box
Cancel (button) close the dialog box without inserting the compound
Context-sensitive menu
The Context sensitive menu provides tools that are specific to the environment or to a given
object.
To display the Context sensitive menu:
A click with the right mouse button anywhere in the list of compounds.
Figure 61:
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Table 44
Control Description
View details display the Compound Details window
Set not present fix the concentration to 0
Set matrix the concentration is computed by balance to 100%
Fix concentration… the concentration is fixed to a given value
Select name of the the concentration is computed from the measured XRF spectrum
line
Chg formula change the chemical formula of the compound
Delete the compound is removed; it does not appear even when the Show
all elements option is set
Figure 62:
Table 45: Compound Details window

Field Description
First line chemical formula of the compound, followed by the concentration and by the
way the concentration is set : XRF (if it is computed), Fixed or Matrix)
Element chemical symbol of the element; the key element (i.e. the line used to compute
the concentration) is highlighted with a star
Z atomic number of the element
A atomic weight of the element, in g·mol-1
Fr weight fraction of the element in the compound
FT weight fraction of the element inside this compound in the whole sample (it is
the weight fraction of the compound times the weight fraction of the element in
the compound)
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C.4 Quali window
XRF Lines
To display the XRF Lines window:
A click the Elements toolbar button

Elements tool- — or —
bar button select the Elements toolbar command in the View menu
The XRF Lines window represents a periodic table of the elements. When
an element is displayed (i.e. the sticks figuring the lines of the element are
superimposed to the spectrum), its box is in light gray and its indicator is
red. When an element is hidden (the sticks are not displayed), its box is in
dark gray and the indicator is black.
Figure 63
Table 46
Control Description
left (normal) click an element display or hide the sticks figuring the lines of the element on
cell the display
right click an element cell display the context-sensitive menu, with only one option:
Check (display) or UnCheck (hide) the element
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Qualitative Options
The Qualitative Options dialog box is used to set the default parameters of the qualitative evalu-
ation and the display parameters.
To display this dialog box: while the active window is a Quali window, select the Options com-
mand in the View menu.
Figure 64:
Table 47: Color scheme tab

Control Description
Scan ranges ◦ Same color for all except selected range: this highlights a single
Range;
◦ Same color for all except selected file: this highlights the Ranges be-
longing to the same SSD file;
◦ Same color for same parameters: when only one SSD file is imported,
this option allows a different color for each Range ; when several SSD
files are imported, this allows to compare what can be compared;
◦ Same color for same file order: the color depends on the order of the
Range in the SSD file.
Elements ◦ Same color for same atomic number: all the sticks of a given Element
have the same color;
◦ Same color for same order of selection: the color of each stick is
defined independently; the colors are stored (in the Windows®
registry), so for the next samples to be processed, the color of a stick
can be set just by selecting it, following the same color pattern.
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Figure 65:
Table 48: Scan display tab

Control Description
Show calculated background display the background line
Show measurement parame- display the measurement parameters (tube high voltage,
ters in tooltip filter) used for the spectrum under the mouse pointer
Show integral rate in tooltip display the total number of counts collected per second for
the spectrum (it is he integral in energy of the spectrum)
Hide non selected files by de- when this box is checked, the View selection only button is
fault pressed when creating the Quali window, the Hide inactive
file option of the Quali menu is active;
see the "View/Quali zone" table in the section B "Toolbar",
and the "Quali menu" in the section A “Menus”.
Auto select the active quanti- when this box is checked, the sample being evaluated in a
tative sample Quant window is set as selected.
Intensity scale option Select the unit of the Y-scale. The scale itself (linear or
square root) is set by the context-sensitive menu (right-click
the Y axis, see section 5.5.2 topic “X- and Y-scale setup”).
Status bar pane 1 or 2 Sets what is written in the status bar (text box at the bottom
of the window).
Note
the "tooltip" is the popup window that appears when the mouse pointer is let still on
a curve.
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Figure 66:
Table 49: Auto quali tab

Control Description
Peak search noise the statistical noise is the square root of the number of counts of the
threshold background (Poisson's law);
the peaks whose net height is less than k times this statistical noise
are ignored; when the peak is higher, the element is considered as
present (see the section 5.4.1 "Automatic evaluation");
k is the value in this text field
Peak search energy the peak search algorithm uses a Savitzky-Golay smoothing; this
window energy window is the width of the sliding interval used for the
smoothing (see the section 5.4.1 “Automatic evaluation”, page 47)
Concentration limits for when the concentration calculated in a Quant window is below this
view lines value, the line is not displayed when choosing the Show lines op-
tion of the Quali menu
Align element lines the height of the sticks figuring the lines are adjusted to the level of
height on range a spectrum (the spectrum can be different for each line), as defined
by the option:
◦ selected: the selected spectrum is used for all the lines
◦ highest in selected file: for a given energy, the highest
spectrum amongst the spectra which belong to the same
SSD file as the selected spectrum
◦ highest in the displayed files: for a given energy, the
highest spectrum amongst the displayed spectra
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Figure 67:
The options defined here apply when selecting the Evaluation command of the Quali menu
(see the section 5.4.1 “Automatic evaluation”, page 47).
Table 50: Quali filter tab

Control Description
Select: the element is part of the automatic qualitative search;
it is displayed in the pop-up window (tooltip) when the mouse pointer is close to
a position of one of its lines
Discard: the element is excluded from the automatic qualitative search;
it is present in the tooltip and thus can be easily added interactively
No check: the element is excluded from the automatic qualitative search;
it is not displayed in the tooltip
Figure 68:
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Table 51: Labels tab

Control Description
Background color… change the color of the background of the labels (yellow by default)
Font… change the font of the labels
Auto label escape and when this box is cleared (default), the escape peaks (loss of energy
sum peak of the photon due to the ionization of the detector) and sum peaks
(artifact of the detector, pile-up of pulses) are not labeled by the
Label lines command of the Quali menu
Auto label minor lines when this box is cleared (default), only the K1, K1, L1, L1 and
M lines are labeled by the Label lines command of the Quali
menu
Label
The layout of a Label is defined in the Label dialog box. To display it:
A right click anywhere on the graphic, except on a curve or on an Element stick, and
B in the context-sensitive menu, select Insert label.
Figure 69:
Table 52
Control Description
Label (text field) type the text of the label in the text field
Horizontal, 45 Degrees, 90 Degrees orientation of the label, see the picture above
OK create the label and close the dialog box
Cancel close the dialog box without creating the label
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C.5 General dialog boxes
Print Setup
The aim of the Print Setup dialog box is to set the parameters of the printout.
To display it:
A in the File menu, choose the Print Setup command

— or —
in the Print Preview dialog box, click Print
Figure 70:
Table 53
Control Description
Name (drop-down list) when several printer are available (i.e. connected, possibly
through a network, and installed on the computer), choose the
printer in the drop-down list
Properties (button) set the parameters of the printer
Paper size and source when several trays or sources are available, choose the one you
(drop-down lists) want to use
Orientation Portrait or Landscape, as shown on the picture
Network browse through the network for a remote printer
OK print the document and close the dialog box
Cancel close the dialog box without printing
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Print Preview
The Print Preview dialog box displays a preview of what will be printed. To display this dialog
box:
A in the File menu, choose the Print preview command.
Figure 71:
Table 54
Control Description
Print print the document
Previous/Next (buttons) when there are several pages: display the previous or the
next page
Two pages/One page (buttons) display two pages one beside the other, or one page on
the screen
Zoom in/Zoom out (buttons) magnify or reduce the picture
Close (button) close the window
Print
The Print dialog box is used to print the current window. To display it:
A select the Print command in the File menu

— or —
use the CTRL+P key combination
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Figure 72:
Table 55
Control Description
Name (drop-down list) when several printer are available (i.e. connected, possibly through
a network, and installed on the computer), choose the printer in the
drop-down list
Properties (button) set the parameters of the printer
Print to file (check box) instead of printing the document, the data a restored in a PRN file
Print range ◦ All: print the whole document
◦ Pages: when the document is made of several pages, it is
possible to print one or a set of pages
Copies it is possible to print several copies of the same document

◦ Number of copies (spin box): self explanatory;
◦ Collate (checkbox): when it is cleared, all the pages #1 are
printed together, then all the pages #2… when t is checked,
the documents are printed as separate documents
OK (button) print and lose the dialog box

Cancel (button) close the dialog box without printing
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About EVAL2
The About EVAL2 dialog box gives information about the version of EVAL2, especially the ver-
sion number.
To display it:
A select the About Eval2 command in the Help menu

— or —
AboutEval2 use the About Eval2 button.
button
Figure 73:
Table 56
Control Description
OK (button) close the window
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8. Index
fix 41
force to 0 41
A imbalance 84
prepared element 31, 84
Absorption Context-sensitive menu
primary and secondary (matrix effects) 26 Color 55, 57
Absorption path 38, 84 range selection 55
Add compound 68 Zoom - 53
Added-g Zoom + 52
definition 30 Zoom reset 53
Advanced (menu) 69 Copy 69
Advanced Search button 72
button 20, 22, 78 the graphic to the clipboard 60
dialog box 21, 78 the results to the clipboard 43
Alpha
definition 26
Analyzed layer 16, 38, 84, 92 D
Application 6
description 28
optimization options available 39 Database
Application Wizard 28 results 6, 22
Automatic evaluation at import 35 Default Search
button 22, 76
Options dialog box 21, 76
Default settings
B button 21
Dilution
BAT file definition 29
executed when saving the results in the database Document
43 closing a ~ 14
in the application 29 creating a ~ 13
Batch opening a ~ 13
executed when saving the results in the database saving a ~ 13
43
in the application 29
E
C Element
displaying the sticks figuring the lines 68
Calibration file 6 prepared ~ concentration 31, 84
in the application 28 remove 68
Cascade display mode 11 Element (EVAL2 item)
Chemical formula definition 46
change the ~ of a compound 41 displaying the sticks figuring the lines 49
Close Elements toolbar 49, 72
closing a document 14 button 67
Eval2 65, 66 Eval2
Quali window 65, 66 exit 65, 66
Quant window 65, 66 Eval2 file
Color open 66
choosing the ~ for elements (lines) 57 save 66
choosing the ~ for scans 55 EVAL2 file
Compound saving an ~ 13
add 68 Evaluation
change the chemical formula 41 automatic ~ at import 35
Compound/elements button 71 automatic qualitative ~ 68
Compute interactive 6
button 68 Evaluation Methods dialog box 36, 44
quantitative evaluation 34, 42, 71 display/hide 71
stop 34, 42, 71 Evaluation model 6
Concentration Evaluation option button 20
displayed in the Quant window 84 EVM file 6
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Index SPECTRA V3 - EVAL2
description 28 executed when saving the results in the database

linked to a sample 32 43
Exit in the application 29
Eval2 65, 66
Quali window 65, 66
Quant window 65, 66 L
Label
F labeling the sticks of an Element 68
Label (EVAL2 item)
FCL file 6 creation 57
in the application 28 definition 46
File labeling a range 59
BAT 29, 43 labeling the sticks of an Element 59
EVM 6, 28, 32 moving 58
FCL 6, 28 properties 57
FLL 6 Lachance-Traill formula 26
JS 29, 43 Landscape (print setup) 44, 60
MDB 6, 22, 32, 43 Law
MM 29 Lachance-Traill formula 26
open 13 Moseley's empirical ~ 53, 63
save 13 Planck's constant 63
SSD 6, 12, 19, 46, 74 Poisson's statistical ~ 48, 63
VBS 29, 43 Savitzky-Golay smoothing 47
WZM 29, 43 Sherman's equation 26
File (menu) 66 Line
Finished Mass-g displaying the sticks figuring them 49, 68
definition 30 select the ~ for the quantitative evaluation 41
Fixed alphas method 26 Line library 6
FLL file 6 LLD 84
Fundamental parameters 26 Loader
link between the sample and the EVM 32
Login 10, 23, 74
G LOI 38
definition 30
Loss on ignition 38
Graphical window
definition 30
creation 46
H M
Materials database
Help (menu) 70
preparation 37
Matrix
set a compound as a ~ 41
I Matrix coefficient
definition 26
Ignited-g Matrix effects 26
definition 30 Maximize button 11
Imbalance (concentration) 84 Measure.MDB 6, 22
Import EVM file linked to a sample 32
automatic evaluation 35 save the results in the ~ 43
sample (SSD file) 19, 74 Measurement method
spectrum in the Quali window 46 in the application 29
Import Raw Data button 19, 66 Menu
Initialize Advanced 69
button 68 File 66
the quantitative evaluation 34, 42, 71 Help 70
Insert compound 68 Quali 68
Interactive evaluation 6 Quanti 68
Tools 69
View 67
J Window 69
Windows Management 65
MM file
JS file
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ModelSetup 28
Moseley's law 53, 63
R
Mouse pointer
magnifying glass 52 Range (EVAL2 item)
Mouse wheel definition 45
zoom in and out 53 selection 55
Restore button 11
Results database 6, 22
save the results in the ~ 43
N Results formatting
New Results manager 29
creating a document 13, 66 Results monitor 43
Non-fused Total-g
definition 30
S
O Save
Eval2 file 66
Open saving a document (EVAL2 file) 13
opening a document (EVAL2 file) 13 Save results
Options 69 button 68
Original/prepared button 71 in the database 43, 71
Original-g Savitzky-Golay smoothing
definition 30 in the qualitative evaluation algorithm 47
Script
executed when saving the results in the database
P 43
Password 10, 74 Search options 21
Peak search 47 advanced 78
Planck's constant 63 default 76
Poisson's law 48, 63 Secondary fluorescence 26
Portrait (print setup) 44, 60 Selection of a range 55
Preparation Sherman's equation 26
definition 29 Show lines
used for the evaluation 37 command of the Quali menu 47
Prepared element concentration Smoothing
definition 31 in the qualitative evaluation algorithm 47
displayed in the Quant window 84 Spectrum
Print preview 44, 60 display/hide 72
Print setup 44, 60 import in the Quali window 46
SSD file 6
copy of a ~ in an EVAL2 document 12
import 19, 74
Q Ranges 46
Statistical error 84
Quali (menu) 68 Stop calculation (button) 34, 42, 71
Quali window
close 65, 66
creation 46, 69
Qualitative evaluation
T
automatic algorithm 47
start 68 Tools (menu) 69
Quant window
close 65, 66
creation 69 U
QuantExpress 7
QUANT-EXPRESS Unzoom 53
enabling the option 8
Quanti (menu) 68
QueryRes 29
Quit
V
Eval2 65, 66
Variable alphas method 26
VBS file
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Index SPECTRA V3 - EVAL2
executed when saving the results in the database printing style in EVAL2 43
43
Version number 70, 73 X
View (menu) 67
XRF Lines window 49
W
Z
Window
name of a ~ 15
Zoom 52
switching between the ~s 11
Zoom - 53
switching between the ~s of a document 15
Zoom + 52
Window (menu) 69
Zoom reset 53
Window Management (menu) 65
WZM file
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APPLICATION WIZARD
Contents
1. Getting Started ...................................................................................... 7

1.1. Objectives ....................................................................................................... 7
1.2. Starting APPLICATION WIZARD ................................................................... 8
1.3. Navigating Throughout an APPLICATION WIZARD Document
QuantExpress option ..................................................................................... 9
1.4. Managing APPLICATION WIZARD Documents ......................................... 11
1.5. Getting Assistance While You Work .......................................................... 13
1.5.1. Finding Out What’s on the Screen ................................................ 13
1.5.2. Look Up Information in the Help Topics ........................................ 14
2. Defining Materials ............................................................................... 15

2.1. Working with Material Groups .................................................................... 15
2.1.1. Organizing Materials in Material Groups ....................................... 15
2.1.2. Creating a New Material Group ..................................................... 15
2.1.3. Deleting an Existing Material Group .............................................. 16
2.1.4. Selecting the Columns Displayed in the Material List .................... 17
2.2. Managing Materials Included in a Material Group ..................................... 19
2.2.1. Creating a New Material ................................................................ 19
2.2.2. Deleting an Existing Material ......................................................... 19
2.2.3. Modifying a Material ...................................................................... 20
2.3. Defining Materials from Elements or Oxide ............................................... 20
2.4. Defining Materials from Compound ........................................................... 22
2.5. Working with the Compound List ............................................................... 24
2.5.1. Selecting the Columns Displayed in the Compound List ............... 24
2.5.2. Removing a Compound from the Compound List ......................... 24
2.5.3. Sorting the Compound List ............................................................ 25
2.5.4. Changing the Compounds Order .................................................. 25
2.6. Creating Standard Materials ....................................................................... 26
2.6.1. Overview ....................................................................................... 26
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Contents SPECTRA V3 - APPLICATION WIZARD
2.6.2. Guidelines for Entering Concentrations in the Worksheet ............. 27

2.6.3. Export the compositions of a material ........................................... 34
3. Defining a Preparation ........................................................................ 35

3.1. Introducing APPLICATION WIZARD Preparation ...................................... 35
3.2. Selecting a Preparation Method.................................................................. 37
3.3. Selecting an Additive ................................................................................... 38
3.3.1. Selecting the Additive .................................................................... 38
3.3.2. Describing the Preparation Process Using an Additive ................. 39
3.4. Finite Thickness Correction ........................................................................ 40
3.5. Defining Preparations Involving Contaminants ........................................ 41
3.6. Definition of the foil type ............................................................................. 43
4. Creating Prepared Standards ............................................................ 45

4.1. Creating New Prepared Standard ............................................................... 45
4.1.1. Creating Automatically a List of Prepared Standards .................... 45
4.1.2. Creating New Prepared Standards Separately ............................. 45
4.1.3. Using the Wizard for Creating Prepared Standards ...................... 47
4.2. Working with the Prepared Standards List ................................................ 49
4.2.1. Displaying All Prepared Standards ................................................ 49
4.2.2. Deactivating Prepared Standards from the List of Samples to Be
Measured ...................................................................................... 49
4.2.3. Deleting Prepared Standard .......................................................... 49
4.2.4. Folder in Which Measured Data Will Be Stored ............................ 50
5. Measurement of Standard Samples (Prepared Standards) and

Evaluation Parameters of the Unknowns ....................................... 51
5.1. Define the Measurement Method and Parameters .................................... 51
5.2. Perform the Measurement ........................................................................... 52
6. Calibration ........................................................................................... 55

6.1. Selecting the Prepared Standards Used for the Calibration .................... 55
6.1.1. Working with the List of Prepared Standards Corresponding to a
Calibration Method ........................................................................ 55
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6.1.2. Importing Standards Samples into the List of Prepared Samples . 59
6.1.3. Computing Coefficients ................................................................. 60
6.2. Using the Calibration Toolbox .................................................................... 61
6.2.1. Overview ....................................................................................... 61
6.2.2. Opening Calibration Windows from the Calibration Toolbox ......... 62
6.3. Selecting an Element and a Spectral Line ................................................. 63
6.3.1. Selecting the Current Element and the Line used for Calibration .. 63
6.3.2. Selecting to Display by Elements or by Compounds ..................... 64
6.3.3. Selecting the Intensity Model ........................................................ 64
6.3.4. Number of calibrated element lines ............................................... 65
6.4. Displaying the Calibration Chart................................................................. 66
6.4.1. Exploring the Curve Window ......................................................... 66
6.4.2. Choosing a Concentration Unit ..................................................... 68
6.4.3. Deactivation of standards from the calibration .............................. 68
6.4.4. Customizing Chart Items ............................................................... 69
6.4.5. Zooming in the Calibration Chart................................................... 70
6.5. Setting Calibration Coefficients .................................................................. 71
6.5.1. Selecting the Regression Weighting-Method ................................ 72
6.5.2. Setting the Slope Term ................................................................. 74
6.5.3. Setting the Offset .......................................................................... 74
6.5.4. Setting the Quadratic Term ........................................................... 75
6.5.5. Overlay correction ......................................................................... 76
6.6. Using the Alphas Method for Computing the Matrix Correction Term .... 80
6.6.1. Theoretical Background ................................................................ 80
6.6.2. Using Variable Alphas (Concentrations) ....................................... 81
6.6.3. Using Fixed Alphas (concentrations) ............................................. 82
6.6.4. Using Fixed Alphas (Intensities) .................................................... 83
6.6.5. Copying Items from the List of Elements to the Clipboard ............ 84
6.7. Using Internal Ratio Methods ..................................................................... 84
6.7.1. 6.7.1 Theoretical Background ....................................................... 84
6.7.2. Using the Intensity Ratio Method .................................................. 85
6.8. Displaying Calibration Results for Each Prepared Sample ...................... 87
6.8.1. Displaying Calibration Results....................................................... 87
6.8.2. Changing Columns in the Prepared Samples Window .................. 90
6.8.3. Copying Items from the List of Calibration Results to the Clipboard
...................................................................................................... 91
6.9. Quality of the results ................................................................................... 92
6.9.1. Statistical scattering of the results ................................................. 92
6.9.2. Quality of the regression ............................................................... 93
6.10. Working in the Compare Window ............................................................... 94
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6.10.1. Comparing Different Calibrations Parameters ............................... 94

6.10.2. Setting a Calibration as Current .................................................... 95
6.10.3. Copying Items from the Compare Window to the Clipboard.......... 96
6.11. Displaying a Summary................................................................................. 97
6.12. Setting a Calibration as Default in the Line Library .................................. 98
6.12.1. Definition ....................................................................................... 98
6.12.2. Recognizing Lines Possessing a Default Calibration in the Line
Library ........................................................................................... 99
6.13. Calibrating Special Compounds ............................................................... 100
6.14. Saving calibration ...................................................................................... 100
7. Printing Calibration Data .................................................................. 101

7.1. Previewing Calibration Data Before Printing ........................................... 101
7.2. Accessing the Page of Your Choice ......................................................... 101
7.3. Zooming in the Print Preview .................................................................... 102
7.4. Printing Calibration Data ........................................................................... 102
7.4.1. Setting Up the Printout Page ....................................................... 102
7.4.2. Printing Calibration Data ............................................................. 104
8. Working with Workspaces ............................................................... 107

8.1. Why Using Workspaces ............................................................................ 107
8.2. Saving the Current Working Environment as a Workspace ................... 107
8.3. Saving the Current Working Environment as Default Workspace ......... 109
8.4. Managing Workspaces as Files ................................................................ 110
9. Processing of the results ................................................................. 111

9.1. Modules: computing formulas .................................................................. 111
9.2. Limits Check: setting concentrations ranges ......................................... 112
9.3. Formatting the Results .............................................................................. 113
9.4. Application (evaluation model) ................................................................. 114
10. Measuring and Evaluating Unknowns ............................................ 115

10.1. Introduction ................................................................................................ 115
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SPECTRA V3 - APPLICATION WIZARD Contents
10.2. Measuring Unknowns ................................................................................ 115

10.3. Evaluating Unknowns ................................................................................ 116
11. Appendix............................................................................................ 117
A Updating the Compound Library .............................................................. 117
A.1 Creating New Compounds .......................................................... 117
A.2 Deleting Compounds ................................................................... 120
B Text Editor Implemented in APPLICATION WIZARD............................... 121
B.1 Using the Toolbar ........................................................................ 121
B.2 Setting Tabs ................................................................................ 122
B.3 Editing Text ................................................................................. 123
B.4 Locating a String of Characters ................................................... 123
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vi DOC-M80-EXX109 V1 — 11-2013
1. Getting Started
1.1. Objectives
APPLICATION WIZARD can be seen as a guide to set up an analytical method. If the analytical
task is clearly defined and if the standards selection has been made, you can start working with
it.
APPLICATION WIZARD is articulated around three main parts:
 Characterization of the standard materials used for the calibration: it consists in defining the
material group, naming the material, entering the standards and their concentrations, and
defining properly the preparation applied to the original material.
 Definition of the measurement method: it notably consists in defining the lines used for the
measurement, checking for pulse height analysis, defining the drift correction. This part ends
with the measurement of the standards.
 Definition and optimization of the calibration method: it notably consists in defining the peak
overlays, the matrix correction. The calibration coefficients are computed at this step.
In order to finalize the setting up of the quantitative method/application, an evaluation model file
(EVM file) is created.
Lines
Method Wizard
*.mm file
Spectrometer
Intensities
Calibration (Application Wizard)

*.fcl file
Application
*.evm file
Concentrations
Modules
Limits Limits check
SpecManager *.mlb file
Specification.mdb
Modules
Results manager
*.wzm file
Results printout
Figure 1
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Getting Started SPECTRA V3 - APPLICATION WIZARD
APPLICATION WIZARD is also a tool for handling data from or to the database (Fluo.mdb): for
example, it is used to create new preparations, define new compounds.
1.2. Starting APPLICATION WIZARD
Note
APPLICATION WIZARD is only accessible to Interactive Users and higher access
rights
APPLICATION WIZARD is started from SPECTRA LAUNCHER (see the related manual):
A Launch SPECTRA LAUNCHER: click the icon on the Desktop

— or —
SPECTRA
LAUNCHER B in the Start menu, select Program, then SPECTRAplus LAUNCHER.
C When no SPECTRAplus session is running, a warning message ap-

pears; click OK, then in the SPECTRAplus Login dialog box, type your
User Name and Password and
D click OK;
E Click Application.
Figure 2: Dialog box that appears when no operator is logged
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SPECTRA V3 - APPLICATION WIZARD Getting Started
1.3. Navigating Throughout an APPLICATION WIZARD

Document QuantExpress option
There are three working modes:
 Normal mode: for the creation of an application;

 Setup mode: for the creation of a preparation only (for instance, to add a mixture of flux or a
binding agent which does not exist in the database (Fluo.mdb));
 Compound library: for the edition of compounds.
Figure 4: Navigating throughout an APPLICATION WIZARD document
The normal mode is active when creating a new method, or when opening an existing one. This
is the default mode.
The navigation through the different sections of the Folder pane is based on the tree-like hierar-
chical list, similar to the one of Windows Explorer. The right side of APPLICATION WIZARD
shows the contents of the section you click on the left.
The structure of the Folder pane conforms to the process described in the section 1.1
“Objectives”, page 7.
The steps of the procedure must be fulfilled one after the other; for this reason, most topics can-
not be reached at the beginning (they appear in light colors), and are activated (they appear in
bright colors) when the previous step is completed.
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Setup mode
The Setup mode is a restricted mode. It is similar to the Normal mode, but only the creation edi-
tion of the preparations — and thus the creation of materials belonging to the Additive, Contami-
nation and Foil groups — is available.
Figure 5: The Setup mode is restricted to the edition of the preparations
To get into the Setup mode:
A Click the Setup mode button

— or —
Setup mode
button B in the File menu, select the Setup mode option.
See the sections 2 “Defining Materials”, page 15 und 3 “Defining a Preparation”, page 35.
Compound Library
The Compound Library contains the definition of the compounds that are used to define the
standard materials and the preparations. These compounds are proposed in the Compounds
subfolder of the Materials folder, in both Normal and Setup modes.
The Compound Library consists in a single window.
To get into the Compound Library:
A Start APPLICATION WIZARD.
B On the File menu, click Open Compound Library.

(There must be no method opened.)
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Figure 6: Compound Library
The Always show in list box must be checked if you want the compound to appear in the com-
pounds list.
See appendix A “Updating the Compound Library”, page 117.
1.4. Managing APPLICATION WIZARD Documents
In APPLICATOPN WIZARD, like in any other SPECTRAplus application, you can:
Create a new document:
A On the toolbar, click New: APPLICATION WIZARD

New button
 displays the New Application dialog box, where you define the name
of the method.
 It then displays an empty document.
Figure 7: New Application dialog box: definition of the name of the new method
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Open an existing document:
A On the toolbar, click the Open application button,

 display the folder containing the document; when the evaluation model
Open application
button was completed
B select the file of interest in the list and
C click Open
Open a draft When the evaluation model was not completed,

application
button
D use the Open a draft application button and perform as above.
Figure 8: Open dialog box
Save a document.
A On the toolbar, click Save.
Save button If you save for the first time, APPLICATION WIZARD asks you to name
the document. When the creation of the application is not completed, this
creates a DEVM file; additionally, if the calibration was done, this creates
a FCL file. When the whole application is done, this creates an EVM file.
The FCL file is used by the evaluation programs for the calculation of the
concentrations
Note: To open an APPLICATION WIZARD document (DEVM or EVM file)

you can also use a drag-and-drop operation. If APPLICATION WIZARD is
APPLICATION
already open, you can drag a file, whose extension is associated with
WIZARD docu- APPLICATION WIZARD, from My Computer or Windows Explorer to
ment icon (DEVM
file) APPLICATION WIZARD:
12 DOC-M80-EXX109 V1 — 11-2013
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A Position My Computer or Windows Explorer and the APPLICATION

WIZARD main window so that you can see them both. In fact, only a
small part of the APPLICATION WIZARD window — the title bar —
needs to be visible.
B Find the File in My Computer or Windows Explorer (the path for the
EVM files is
C:\SpecPlus\Libraries\Calibrations\*.*evm) and
C click it to select it.
D Drag the selected file into the APPLICATION WIZARD main window.
1.5. Getting Assistance While You Work
APPLICATION WIZARD like all other SPECTRAplus applications is delivered with an online help.
1.5.1. Finding Out What’s on the Screen
You can find out what each APPLICATION WIZARD command or item does without interrupting
your work.
To see a Screen Tip about an item or command:
Help button A Click the Help button on the toolbar, and then
B click the command or item.
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1.5.2. Look Up Information in the Help Topics
Figure 9: APPLICATION WIZARD Online Help
There is another way you can find the online Help you need: look up entries in the Help Topics:
A On the Help menu, click Help Topics: the Help

 Topics dialog box appears.
Do one of the following:
 Click the Contents tab to display the list of topics organized by category, and then double-
click the topic you want.
 Click the Index tab to display the list of topics organized by keyword, type in an entry, and
then double-click the topic you want.
 Click the Find tab to search for any word or phrase in the Help file, type in an entry, and then
double-click the topic you want.
14 DOC-M80-EXX109 V1 — 11-2013
2. Defining Materials
2.1. Working with Material Groups
2.1.1. Organizing Materials in Material Groups
A material group is a container to be filled with one or several materials. This feature helps you
organize your materials by regrouping the ones of same nature in dedicated material groups. As
an example, APPLICATION WIZARD is delivered with the Tutorial material group, which con-
tains the data of the tutorial for SPECTRAplus.
In addition, 2 specific material groups are delivered with APPLICATION WIZARD; they can be
viewed clicking the Materials folder in the Setup mode. These material groups are:
 Additive collecting additives that will be used for defining the preparation process.
 Contaminants which will be used to collect all contaminants which can be encountered
during preparation.
2.1.2. Creating a New Material Group
To create a new material group:
A Open the Materials folder to access the material group definition.

Materials folder
B In the Material groups field, type in the name of the new material
group you want to create
C Click the New button: the list of materials included in the newly
New button created material group is empty
The list of materials includes following elements of information:
Table 1: List of materials

Column Description
Name Name of the material
Element Number of single elements included in the material
Standards Number of standard materials created from the current material
Date of creation Self explanatory
Date of last change Self explanatory
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Defining Materials SPECTRA V3 - APPLICATION WIZARD
2.1.3. Deleting an Existing Material Group
To delete an existing material group, you have first to delete all the descendant objects this is to
say the materials, standard materials, preparations and prepared standards based on this mate-
rial group. This must be done in the following order:
A If there are prepared standards, delete them first:

Advanced button go to the Prepared Standards view;
click the Advanced button to display the list of all the prepared
standards;
Delete all button click the Delete all button to delete all the prepared standards at once;
B If there are preparations, delete them secondly:

go to the Parameters view of the Preparation folder;
select the preparations in the drop-down list
click the Delete button;
Delete button
C If there are standard materials, delete them thirdly:
click the box at the top left of the standard materials table to select all
the standards;
click the Delete button;
D If there are materials, delete them fourthly:

go to the Materials view;
select the materials and
delete them clicking the Delete button;
E You can finally delete the material group:

in the Material groups list,
click the material group you want to delete.
click the Delete button at the right of the list.
If you try to delete one of this element without having deleted the descendant object, a warning
message indicates you how to proceed.
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SPECTRA V3 - APPLICATION WIZARD Defining Materials
Figure 10: Warning message
Note
If you want to delete a material group, please make a back up copy first.
Hint: please call the Hotline first in order to make sure how to delete files.
2.1.4. Selecting the Columns Displayed in the Material List
In APPLICATION WIZARD, you can select the columns displayed in the Material list:
A Click the Columns Settings button at the right of the column to

display the Column Selection dialog box.
Columns Set-
tings button
 The Column Selection dialog box consists of 2 lists, the Show the
following columns list which includes items displayed as heading in
the Compound list, as well as the Available Columns list which
includes items not displayed in the Material list.
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Table 2:
To Do this
Append items to the Show
the following columns list A In the Available columns list, hold down the CTRL key,
and then click each item that you want to add.
B Click Add to move the items from the Available columns

list to the Show the following Columns list.
Remove items from the
Show the following col- A In the Show the following columns list, hold down the
CTRL key, and then click each item that you want to re-
umns list
move.
B Click Remove to move the items from the Show the fol-
lowing columns list to the Available Columns list.
Move items up and down
within the Show the follow- A Click an item.
ing columns list
B Click Move Up or Move Down.
Empty the Show the fol-
lowing columns list. A Click Reset.
Set the default width value

of an item A In the Show the following columns list, click the item for
which you want to set the default width value.
B In the Width field, type in a width value.
C Click Default to set this value as default.
Note
Use the same procedure for selecting the Compound and the All compounds list.
More generally, each time you encounter the Columns Settings button, use this
procedure for selecting the corresponding list.
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2.2. Managing Materials Included in a Material Group
2.2.1. Creating a New Material
Now that you have created a new material group, you can create one or
several materials belonging to this material group. To create a new mate-
rial:
A Open the Materials folder, and then in the Material group list,
New button
B click the material group in which you want to include the new material.
C Under Materials type in the name of the material to create in the New
Material field.
D Click the New button to validate this new material:

 its name is displayed in the Material list.
Now that you have created a new material, you must characterize it by specifying the com-
pounds that make it up (compound means element, oxide or more complex compound). Note
that the compounds used for defining a material are all stored in the Compound Library, which is
part of the database (Fluo.MDB)
Table 3
To See
Define the new material from single elements or oxides Section 2.3
Define the new material from compounds stored in the Calibration database Section 2.4
Update the Compound Library Appendix A
2.2.2. Deleting an Existing Material
To delete an existing material included in a material group, see section 2.1.3 “Deleting an
Existing Material Group”, page 16.
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2.2.3. Modifying a Material
When a material is modified, several manipulations must be done before it is taken into account
by the calibrations. In most of cases, the user should create a new material based on the former
one, but with a different name, and create a new quantification program. However, you have the
possibility to modify a material, e.g. to include new standards to your calibration.
Once the material is modified, you have to:
 Create the prepared standards again: in the folder Analytical Methods | Prepared
Standards, delete all the samples (see section 4.2.3 “Deleting Prepared Standard”, page
49), and create new ones (see section 4.1 “Creating New Prepared Standard”, page 45).
 Reinitialize the calibration by importing again the measurement files SSD, at the stage
Analytical Method | Calibration | Calibration Method (see section 6.1 “Selecting the
Prepared Standards Used for the Calibration”, page 55).
 Start the calibration computations again — all the corrections performed for the former
calibration will be lost.
2.3. Defining Materials from Elements or Oxide
Figure 11: Contents of the Elements folder
With SPECTRAplus, it is possible to define whether an element stands alone, or whether it is

linked to oxygen in an oxide; in the latter case, the oxygen content is not measured but comput-
ed by stoichiometry.
However, the X-ray fluorescence analysis is made on the elements, but SPECTRAplus can cal-
culate the concentrations of the oxides; for example, to analyze MnO, the instrument measures
the intensity of Mn, and calculates the mass concentration in MnO. This feature allows:
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 complying with the habits in many parts of the industry and research;
 overcoming the limited accuracy of XRF in analyzing the light elements like oxygen, by
calculating the concentrations using the stoichiometry of the compounds and the
concentrations in heavier elements.
At this point, you can decide for each measured element whether it is linked with oxygen or not
(when several oxides are available, the most common is used). More complex compounds are
proposed at the next step.
To include not-linked elements:
A Open the Elements folder, and then
Elements folder B under Type click Element
C In the table of elements, click each element that you want to be part of
the selected material: the color of the selected elements turns to green
in the table of elements
— or —
click Add All if you want to insert all single elements into the
Compound list.
To include oxides:
A Open the Elements folder, and then
B under Type click Oxide.
C In the table of elements, click each element which oxide must be part
of the selected material:
 the color of the selected elements turns to green in the table of
elements
— or —
click Add All if you want to insert all possible oxides created from the
table of elements to the Compound list.
Note
You need to be at least Lab Manager (user account group) in order to add new el-
ements or oxides to any material if the dedicated password has not been previously
entered before opening the current document. Read sections 1.2 Starting
APPLICATION WIZARD8 to know more about how to enter and set passwords.
To See
Work with the Compound list Section 2.5
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2.4. Defining Materials from Compound
Figure 12: Contents of the Compounds folder
APPLICATION WIZARD allows you to link the measured elements in compounds other than the
simple oxides (i.e. other oxides, sulfides, nitrides...). In APPLICATION WIZARD, compounds are
represented through a single element, which is the key element of the compound. The key ele-
ment of a compound is the element that is actually analyzed by XRF. As a rule, it is the heaviest
chemical element in the chemical formula of the compound.
The list of available compounds is given in the Compound Library, which is part of the Calibra-
tion database (Fluo.MDB). To include compounds in the material:
A Open the Compounds folder:

Compounds folder  the list of all compounds stored in the Compound Library, called All
compounds list, appears.
B In the All compounds list, hold down the CTRL key, and then
C click each compound that you want to be part of the new material.
Add Selection
D Click the Add Selection button to copy the selected compounds from
button the All compounds list to the Compound list.
Note
entered before opening the current document. Read sections 1.2 to know more
about how to enter and set passwords.
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To See
Update the Compound Library Appendix A
Work with the Compound list Section 2.5
Using special compounds
Figure 13: Creating a new special compound
In special cases, you may want to calibrate a compound that you know to be present in two dif-
ferent forms. This can be for instance the case for Fe that could be present as Fe2O3 and FeO,
or S that could be present as SO4 and S. You can then calibrate FeO or SO4 (called special
compounds) by using minor lines such as L for FeO.
Special compounds are taken into account neither in the sum of all concentrations nor in the
matrix correction. Thus the correction for an element is only done once. A consequence is that a
special compound should never be defined as "matrix" (balance to 100 %, see section 2.6.2 rule
#9)
To select a special compound:
A In the Compounds folder click the compound of interest.
Add Selection B Click the Add Selection for Special Use button.
for Special Use
button  APPLICATION WIZARD prompts you to confirm your choice.
Note
You can use up to two compounds for special use
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2.5. Working with the Compound List
2.5.1. Selecting the Columns Displayed in the Compound List
In APPLICATION WIZARD, you can select the columns displayed in the Compound list:
A Click the Columns Settings button to display the Column Selection

dialog box.
The Column Selection dialog box consists of 2 lists, the Show the follow-
ing columns list which includes items displayed as heading in the Com-
Columns Set-
pound list, as well as the Available Columns list which includes items
tings button
not displayed in the Material list.
You can move items from the Available Columns list to the Show the fol-
lowing columns list or vice-versa or set the default width of an item dis-
played in the Show the following columns list. For that, use one of the
procedures described in section 2.1.4 “Selecting the Columns Displayed
in the Material List”, page 17.
2.5.2. Removing a Compound from the Compound List
The Compound list regroups all compounds making up the selected material. In APPLICATION
WIZARD, you can remove a compound from the Compound list from either:
 The Elements folder.

In the table of elements, click an element whose color is green: APPLICATION WIZARD
removes all compounds made from this element (including oxides).
 The Compounds folder.
To remove several compounds from the Compound list:
A In the Compound list, hold down the CTRL key, and then
Delete button B click each compound you want to delete.
C Click the Delete button.
To remove all compounds from the Compound list:

Delete All button
D click Delete All
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2.5.3. Sorting the Compound List
You can sort rows of the Compound list in ascending or descending order by one column:
 If you want to sort the Compound list by ascending order of a certain column, keep clicking
the column of your choice until the  symbol appears on the column heading.
 If you want to sort the Compound list by descending order of a certain column, keep clicking
the column of your choice until the  symbol appears on the column heading.
2.5.4. Changing the Compounds Order
The compounds order is the order used by APPLICATION WIZARD for entering concentrations
during creation of the standard materials (see Figure 14).
Figure 14: Changing the Compounds’ order
To change the compounds’ order:
A Open the Compounds folder.
B Click the Force Order button: APPLICATION WIZARD sorts the

compounds by increasing order and makes both Move Selection Up
Force Order and Move Selection Down buttons available.
button
C In the Compound list, click the compound that you want to move
within the list.
D Depending on whether you want to move the compound up and down

within the Compound list, click Move Selection Up or Move
Move selection Selection Down.
up and Move
selection down
buttons E Repeat steps C and D until you are satisfied with the compounds’
order.
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2.6. Creating Standard Materials
Figure 15: Worksheet used for entering concentrations of standard materials
2.6.1. Overview
Glossary
A standard material is a set of known concentrations.
To create a standard material:
A Open the Standard Materials folder.
B In the Material group and Material lists, click respectively the material
Standard Materi-
group and the material used for defining the standard material.
als folder
C In the New standard material field, type in the name of the standard
material to create, and then
D click New:
 APPLICATION WIZARD creates a new row in the worksheet, labeled
with the new standard material name.
Notice that the order selected for displaying the compounds is the one de-
fined in the Order column of the Compound list.
E Enter the concentration values for each compound. For that, follow the
guidelines given later in this chapter
To See
Change the compounds’ order within the Compound list Section 2.5.4
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2.6.2. Guidelines for Entering Concentrations in the Worksheet
For each standard material, enter the concentrations of each compound making up the selected
material in the worksheet by following these general guidelines:
Table 4
To See
Navigate within the spreadsheet using the keyboard Rule # 1
Display materials by compounds or by single elements Rule # 2
Select the default unit used for displaying the concentrations Rule # 3
Select the unit used for displaying the concentrations in the columns of your Rule # 4
choice
Select the number of digits displayed to the right of the decimal point Rule # 5
Enter concentrations as Trace Rule # 6
Enter concentrations as Inaccurate Rule # 7
Define the validity range for the variable alphas Rule # 8
Let APPLICATION WIZARD compute the concentration of a compound from Rule # 9
the others
Edit several cells at the same time Rule # 10
Let APPLICATION WIZARD compute the concentration of a compound of a Rule # 11
certain standard material from all other standard materials
Delete a standard material Rule # 12
Copy specific cells to the Clipboard Rule # 13
Copy the whole spreadsheet to the Clipboard Rule # 14
Copy and paste concentrations onto the spreadsheet Rule # 15
Save the current standard material in the Calibration database Rule # 16
Use special compounds Rule # 17
Rule # 1: Navigate within the spreadsheet using the keyboard
Figure 16:
When you click a cell of the worksheet, it becomes the active cell; it is the cell in which you can
enter the values of the concentration. When you press ENTER, the next active cell can be the
one to the right or the one under the current active cell, according to the option selected for Af-
ter validation, go to:
A Click Right:
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 the next active cell is situated to the right (you can thus fill the form line by line, standard by
standard)
— or —
click Bottom:
 the next active cell is situated under (you can thus fill the form column by column, compound
by compound).
Rule # 2: Display materials by compounds or by single elements.
Figure 17:
A Click Compounds to display the compounds making up the material

— or —
click Elements to display the single elements making up the material
— but —
 Remember that you can only enter concentrations in Compounds mode (when Compounds
is pressed).
E.g. if you defined oxides, in the Compounds mode, the concentrations are displayed as per-
centage of oxides (e.g. MgO); in the Elements mode, the concentrations of elements are dis-
played (e.g. Mg and O separately).
Why must we be in Compounds mode to be able to enter concentrations?
A compound is defined by a major element — usually the heaviest one — and a bound element,
usually oxygen. When you give the concentration of the compound, you give the concentration
of all the elements involved (including bound element), which is not the case if you only give the
concentration in elements separately. The Compounds mode warrants the stoichiometry.
Rule # 3: Select the default unit used for displaying the concentrations
Figure 18:
To set the unit which will be used when selecting the automatic unit for a compound (cf. rule #
4):
A Click the PPM button to display the concentrations in PPM,

— or —
the % button to display them in %.
 This has no effect if the unit of a column is forced to PPM or %.
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Rule # 4: Select the unit individually for each compound
You can set the contents of the columns to be expressed only in the unit of your choice. In this
case, the unit set as default by clicking either the PPM or % button will not be taken into ac-
count.
A In the spreadsheet, select one or several cells in the columns of

interest.
Right-click = click
with the right B Right-click one of the columns that you have selected.
mouse button
C On the shortcut menu, point to Unit, and then
D click the unit of your choice in the menu that comes up:
 APPLICATION WIZARD adds the name of the selected unit (% or
PPM) to the column heading
— or —
E point to Unit, and then
F click Auto if you want to restore the automatic unit (cf. Rule # 3 this
topic)
Rule # 5: Select the number of decimals
A Right-click in the desired column.
B In the shortcut menu that comes up, point to Column Decimals, and then
C click the number of digits that you want to be applied to all entries of the selected column.
Rule # 6: Enter concentrations as Trace
"Trace" usually means that a compound is present in very small amount. When the concentra-
tion is below the detection limit of XRF, or when it is supposed to be 0, it is recommended to
define it as trace rather than entering the value: the standard can then be removed automatically
from the calibration by APPLICATION WIZARD. When a line overlap occurs, it is recommended
to keep at least one standard with "0" (or whatever small value) so it can be taken into account
for the determination of the overlap coefficient.
To enter a concentration as trace, do one of the following:
 In the worksheet, type T (for trace) in the compound’s cell.

 Right-click in the worksheet’s cell corresponding to the selected standard material and
compound, and then click Trace on the shortcut menu.
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Rule # 7: Enter concentrations as Inaccurate
Some concentrations in the standards are only known approximately. This estimation good
enough to compute the matrix effects, but the standard cannot be part of the calibration for this
element. To set such a concentration as inaccurate:
A Click in the cell of interest with the right button, a context sensitive menu is displayed;
B In this menu, click the command Inaccurate.

 The concentration is then struck out; the point can be removed from the calibration at the
same time as the Trace concentrations.
Rule # 8: Define the validity range for the variable alphas
The variable alphas is a method for the correction of the matrix effects (see section 6.6 “Using
the Alphas Method for Computing the Matrix Correction Term”, page 80). It is only valid when
the sum of the concentrations is close to 100%. By default, the validity range is 95–105%.
You can change this validity range by editing the Limits text boxes.
When a standard sample is out of this range, it is possible to remove it automatically from the
calibrations (see section 6.1.1 “Working with the List of Prepared Standards Corresponding to a
Calibration Method”, page 55).
Be aware that if you set this interval too wide, you will authorize corrections with concentrations
far away from the real concentrations, and thus introduce a false correction.
Rule # 9: Set a matrix
A matrix is the compound for which the concentration is calculated as follows:
C  100%   otherConcentrations
for the standard materials and the unknowns. This is usually used when the measurement of the
compound is not possible or inaccurate (e.g. H2O, oil, polymer...). To define a compound as the
matrix, do one of the following:
 In the worksheet, type B (for Balance) in one of the cells pertaining to the column of the
corresponding compound.
 Right-click in the worksheet’s column corresponding to the corresponding compound, and
then click Column Balance in the shortcut menu.
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Rule # 10: Edit several cells at the same time
You can enter the same value in several cells at the same time. For instance, you can enter
concentrations as trace in several cells.
A Hold down the CTRL key, and then click each of the cells that you want to edit.
B Enter the value of your choice, and then press ENTER

— or —
Type T to enter a concentration as trace for all selected cells.
— or —
Type B to set the last column of the selection as balance.
Rule # 11: Set a matrix for a given standard material
APPLICATION WIZARD computes the concentration of a compound of a certain standard mate-

rial from all other concentrations:
A In the worksheet, right-click the cell corresponding to the corresponding compound and
standard material.
B Click Line Balance on the shortcut menu.

 In this case, the concentration will not be calculated this way on an unknown.
Rule # 12: Delete a standard material
Do the following:
A In the worksheet, click the row corresponding to the standard material

to delete.
Del button
B Click Del.
Rule # 13: Copy specific cells to the Clipboard
You can copy the contents of specific cells to the Clipboard and paste them from the Clipboard
onto another Windows application:
A In the spreadsheet, select the cells that you want to copy

Right-click one of the cells that you have selected, and then
Copy Several
click Copy on the shortcut menu
button — or —
click the Copy Several button
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Rule # 14: Copy the whole spreadsheet to the Clipboard
You can copy the whole spreadsheet to the Clipboard from where you will be able to paste it
onto another Windows application:
A Right-click in the worksheet, and then
B click Copy All in the menu that comes up

Copy All button
— or —
click the Copy All button.
Rule # 15: Copy and paste concentrations onto the APPLICATION WIZARD spreadsheet
1 Let’s say that the list of standard materials

and their respective concentrations are
stored in another spreadsheet application
(for instance Microsoft Excel):
2
A Select the data to be copied in Microsoft
Excel:
3
 Make sure that the column and row
headings of the list to be copied corre-
spond to existing compounds and stand-
ard materials, respectively, and then
A click the cell where you want to paste the

data in APPLICATION WIZARD:
4
A Paste it by means of the Paste button on
the toolbar or by using the CTRL+V
shortcut.
In case the order of compounds or/and standard materials differ between Microsoft Excel and
the APPLICATION WIZARD spreadsheet, use the Paste with Titles button to paste the data in
the order of the APPLICATION WIZARD spreadsheet.
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1 For example, if in Microsoft Excel the data is

sorted the following way:
2
A Select the concentrations as well as the
column and row titles:
3
A Paste them onto the APPLICATION
WIZARD spreadsheet by using the
Paste with Titles button.
The unit used by default is %. However, you can specify for each column a different unit in the
column’s heading:
which corresponds to the following APPLICATION WIZARD worksheet:
Rule # 16: Store the current standard material in the Calibration database
When leaving the Standard Materials folder, APPLICATION WIZARD displays the following
information message.
If you want APPLICATION WIZARD to store the last changes
A Click Yes
Figure 19: Information message displayed when leaving the Standard Materials folder
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Rule # 17: Use special compounds
Columns corresponding to special compounds appear in blue. However, remember that the
concentrations of special compounds are not taken into account in the sum. It is therefore not
possible to compute the concentration as a balance from the others for special compounds: the
Column Balance and Line Balance commands are not available in the menu that shows up
when clicking with the right mouse button.
2.6.3. Export the compositions of a material
You have the possibility to export a part or the whole concentration table to use it in another
document (report, database...). To do this:
A select the part of the table you want to exploit

— or —
to select the whole table:
Export XML data Click the box at the top left corner, and then
button
B Click the Export XML data button.
APPLICATION WIZARD uses exchange formats to export the data:
 The XML format (eXtensible Markup Language), which is a language used for the hierarchic
description of the data (a standard is defined by compounds, a compound is defined by its
name, its formula and the concentration).
 The HTML format (HyperText Markup Language), which is the standard language used for
the layout description on the Internet. The HTML table is obtained by applying a style sheet
on the raw data; the style sheet, in the XSL format (eXtensible Stylesheet Language),
defines that the name of the compound is in bold characters, that the standard materials are
in column and the compounds are in line etc.
Once you have clicked the Export XML data button, you have to choose between four
possibilities:
 Copy the selected data to the clipboard in XML format: you can then paste the data in
another document which accepts the XML format;
 Display the selected data with the Internet browser (XML format): it uses the default
Internet browser (e.g. Internet Explorer, Netscape, Mozilla, StarOffice...) to display the raw
data; the XML format is recognized only by recent versions, and the display uses no style
sheet (see XML documentation for further details);
 Displays the selected data with the Internet browser (HTML format #1): it uses your
default browser to display the table with the classical Internet format; you can then copy the
table and paste it in another document (text processing, spreadsheet);
 Displays the selected data with the Internet browser (HTML format #2): same as above,
but the table has a different look (it uses a different style sheet).
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3. Defining a Preparation
3.1. Introducing APPLICATION WIZARD Preparation
The preparation, this is to say the way the original material is prepared to get the sample which
is introduced into the spectrometer, is very important for the XRF analysis. The more accurately
the sample preparation and properties are described, the more accurately the software can cal-
culate the influence on the results. The software helps to characterize the samples properties
and the preparation method through four steps:
Step 1: Definition of the preparation parameters
Step 2: Definition of the size of the sample
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Defining a Preparation SPECTRA V3 - APPLICATION WIZARD
Step 3: Definition of a possible contamination
Step 4: Definition of the possible foil
Open the Preparation subfolder of the Analytical methods folder to set

up a preparation. The most common situation is to use an existing prepa-
Preparation ration. To do this:
folder
A Select the preparation of interest in the drop-down list.
 You can then directly go to the Prepared Standards step (see section
4, page 45 ).
If you want to create, delete or modify an existing preparation:
Parameters A Go to the Parameters folder. Then

folder
To create a new preparation: under Preparation,
A type in the name of the preparation that you want to create directly in
the list of preparations, and then
B click New.
To edit an existing preparation: in the Preparation list,
A click the preparation that you want to edit and change its attributes.
To delete an existing preparation: in the Preparation list,
A click the preparation that you want to delete, and then
B click Del.
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SPECTRA V3 - APPLICATION WIZARD Defining a Preparation
3.2. Selecting a Preparation Method
When creating or editing a preparation, you must specify a preparation

method. For that, in the Parameters folder,
Parameters
folder
A click a method in the Method list.
Here is the list of available methods:
Table 5
Method Description of the preparation
Solid No preparation if the sample already fits in the sample holder or ma-
chine finishing if not.
Fused Bead Fusion of the sample in a crucible, usually with a flux (additive).
Pressed Pellet Pressing of the sample, possibly with a binder (additive) in order to ob-
tain a pellet.
Loose Powder The loose powder is poured into a liquid cup which is covered by an X-
ray resistant foil. Thus the material sample is measured through an ab-
sorbing foil.
Liquid The liquid is poured into a liquid cup which is covered by an X-ray re-
sistant foil. Thus the material sample is measured through an absorbing
foil.
Solution The material is dissolved in a given liquid at a given ratio. The solution
created this way is poured into a liquid cup. That means that, like for a
liquid or a loose powder, the sample is measured through an absorbing
foil.
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3.3. Selecting an Additive
3.3.1. Selecting the Additive
Figure 20: Additive list
If the previous method requires it, select an additive directly in the Additive
list located in the Parameters folder.
Parameters
folder APPLICATION WIZARD is delivered with the most frequently used addi-
tives. However, if the additive that you want to use is not included in the
Additive list, you must create it. To create a new additive, follow these
guidelines:
A In APPLICATION WIZARD, click the Setup button;

Setup mode
button B Click Materials in the Setup Mode tree;
C Select Additive in the Materials group drop-down list folder;

Materials folder
D Type the name of the new type of additive or of the new additive (this
name will not be used as the additive name in the additive list when
defining the preparation) in the New material text box and
E click the New button.
F Define its qualitative composition in the Elements and Compounds

views as when creating a material (see section 2.2.1 “Creating a New
Material”, page 19).
New button G In the Standards view, type the name of the additive in the New
standard material text box and
H click the New button.

Define then its quantitative composition as in section 2.6 “Creating
Standard Materials”, page 26.
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Note
The name which appears in the additive list is the name given to the “standard”.
Thus in the Additive material group, for a same “material” you can define several
additives (named “standards” here). Therefore, you can for example use the “mate-
rial” name for a type of additive and define several additives with different concen-
trations for each compound. Use the same procedure for selecting the Compound
and the All compounds list. More generally, each time you encounter the Col-
umns Settings button, use this procedure for selecting the corresponding list.
3.3.2. Describing the Preparation Process Using an Additive
Figure 21: Describing the preparation process
You describe the preparation process in the Parameters folder. This folder
Parameters changes, reflecting the preparation method that you have previously se-
folder lected:
 You know the mass of raw material and the mass of additive; alternatively, you know the
mass of original material and the final mass of the sample (or the mass of additive and the
final sample mass). In APPLICATION WIZARD, under Addition,
A select the appropriate check boxes and enter the corresponding masses in the
dedicated fields.
 You know percentage values of either the material or the additive, knowing that the sum of
them is 100%. In APPLICATION WIZARD, under Addition,
A select the appropriate check box (Original material or Additive) and enter the
corresponding percentage in the dedicated fields.
 You are used to speaking in term of dilution ratio, such as 1:5 or 2:3, between additive and
material or between material and total. In APPLICATION WIZARD, under Ratio,
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A select the appropriate check box and enter the corresponding value.
 You are used to speaking in term of true dilution ratio, like 0.233, between additive and
material or between material and total. In APPLICATION WIZARD, under Dilution,
A select the appropriate check box and enter the corresponding value.
3.4. Finite Thickness Correction
In a sample with an infinite thickness, the analyzed layer in XRF analysis can vary from some
nanometers for very light elements to many centimeters for heavy elements in light matrices. If
the sample is thinner than the analyzed layer, the intensity is lower. If the physical parameters
are defined, APPLICATION WIZARD performs an automatic correction from the knowledge of
the area density (i.e. the specific mass times the thickness) for samples that are not infinitely
thick.
Figure 22: Specifying size and thickness of a sample
In APPLICATION WIZARD, you specify the area density of the sample in

Size folder the Size subfolder of the Preparation folder in the following ways:
 You know the area density value:
A click option 1 (see Figure 22) and
B enter an area density value (in g/cm²) in the Area density field.
 Your sample is a pellet which diameter (in cm) and mass (in g) are known:
B type the diameter and mass of the pellet in the dedicated fields.
 You know the area (in cm2) and mass (in g) of the sample:
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B type the area and the mass in the dedicated fields.
 You know the thickness (in cm) and the mass density (in g/cm3) of the sample:
A click option 4 (see Figure 22),
B select a thickness unit in the list of available units, and then type the
thickness and mass density values (in g/cm3) in the dedicated fields.
Note
If an impossible value is set (i.e. thickness of 0), the sample will be considered to
have an infinite thickness
3.5. Defining Preparations Involving Contaminants
During the preparation process, contamination can occur, for example cross-contamination in
the grinding vessel. Furthermore some flux and binders consist of elements that might disturb
the results. For this reason the software offers options to consider these contaminating elements
by different measures.
In APPLICATION WIZARD, in order to take the contamination into account, you need to enter:
 The name of the contaminant.

 Its weight fraction.
You can also define a blank sample which intensity will be subtracted for the calibration and un-
known evaluation.
To define a contamination:
A Click the Contamination subfolder of the Preparation folder.

Contamination
folder
B In the Contaminant list, click a contaminant.
C In the Fraction field, type in its weight fraction in %.

APPLICATION WIZARD is delivered with the most frequently encountered contaminants. How-
ever, if the contaminant that you have to define is not included in the Contaminant list, you must
create it. A contaminant is a standard material — that is, a material with known concentra-
tions — and must be therefore defined that way.
To create a new contaminant, follow these guidelines:
A Click the SetUp Mode button
B Open the Materials folder, and then

Materials folder
C click Contaminant in the Material groups list:

If the material that you want to use for creating the new contaminant
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does not already exist in the Material list,

create it, and then define it from either elements or compounds.
Table 6
To See
Create a new material Section 2.2.1 “Creating a New Material”
Define a material from single elements or Section 2.3 “Defining Materials from Elements
oxides or Oxide”
Define a material from compounds stored in Section 2.4 “Defining Materials from Com-
the Calibration database pound”
A Open the Standard Materials folder.
B In the New standard material field, type in the name of the

contaminant to create, and then click New:
Standard Materi-
als folder  APPLICATION WIZARD creates a new row in the worksheet, labeled
with the name of the new contaminant.
C Enter the concentration values for each compound making up the

contaminant.
How to specify a blank sample
To specify a blank sample, select the Blank sample check box: APPLICATION WIZARD gener-
ates the name of a blank sample specific to the selected preparation. The name of this blank
sample is of type blank@PreparationName.
Be aware of the fact that the blank sample must be declared as a drift-correction reference sam-
ple for all lines on which you want to perform the blank sample subtraction. This step will be per-
formed later when defining the line parameters (Drift Correction tab of METHODWIZARD).
Read chapter 5 and the METHODWIZARD manual to know more.
Notice that a sample declared as a blank sample cannot be used as a reference sample for the
correction of the measured intensity drift, although it is declared this way in METHODWIZARD.
In case you want to set a sample for the correction of the intensity drift and a blank sample at
the same time, you have to define 2 reference samples in METHODWIZARD, the first one being
the blank sample (which name is blank@PreparationName), and the second one being the
drift correction reference sample.
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3.6. Definition of the foil type
Figure 23: Describing the absorbing foil
Loose powders, liquids and solutions are poured directly into a liquid cup. That means that the
sample is measured through an absorbing foil which effect must be corrected. APPLICATION
WIZARD corrects this effect from the knowledge of its area density (i.e. the specific mass times
the thickness).
To specify the area density of an absorbing foil:
A Click the Foil subfolder of the Preparation folder.
Foil folder
B In the Preparation list, click a preparation; only preparations based on
the Loose Powder, Liquid and Solution methods need the presence
of an absorbing foil
C In the Foil Material list, select the material used as foil.
D Depending on your knowledge of the Foil Material, click the appropriate check box:
 You know its area density value:
A click option 1 (see Figure 23),
B select a unit in the list of available units, and then
C enter an area density value in the Area density field.
 You know its diameter and its mass:
A Click option 2 (see Figure 23).
B Enter the diameter in cm in the dedicated field.
C Select a mass unit in the list of available units, and then type in the mass in the
corresponding text field.
 You know its area (in cm2) and mass:
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A Click option 3 (see Figure 23).
B Enter the area in cm2 in the dedicated field.
C Select a mass unit in the list of available units, and then type in the mass in the
corresponding text field.
 You know the thickness (in cm) and the mass density (in g/cm3) of the sample:
B type the thickness and mass density values in the dedicated fields.
APPLICATION WIZARD is delivered with the most frequently encountered foils. However, if the
foil that you have to define is not included in the Foil Material list, you must create it. A foil is a
standard material — i.e. a material with known concentrations — and must be therefore defined
that way. To create a new foil, follow these guidelines:
A Click the Setup Mode button
B Open the Materials folder, and then
Materials folder C click Foils in the Material groups list:

If the material that you want to use for creating the new foil does not
already exist in the Material list, create it, and then define it from either
elements or compounds.
Table 7
To See
Create a new material Section 2.2.1 “Creating a New Material”
Define a material from single ele- Section 2.3 “Defining Materials from Elements or Oxide”
ments or oxides
Define a material from compounds Section 2.4 “Defining Materials from Compound”
stored in the Calibration database
D Open the Standard Materials folder.
E In the New standard material field, type in the name of the foil to
create, and then
Standard Materi-
als folder F click New:
 APPLICATION WIZARD creates a new row in the worksheet, labeled
with the name of the new foil.
G Enter the concentration values for each compound making up the foil
.
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4. Creating Prepared Standards
4.1. Creating New Prepared Standard
The Prepared Standards step is the declaration to the database of the

Prepared Standards (or “standard samples”). APPLICATION WIZARD
generates the Prepared Standards from the Standard Materials (defined
Prepared Stand- in the Materials folder) and the Preparation. It is just an "administrative"
ards folder
action like a certificate of birth for the Prepared Standards; once regis-
tered, LOADER will be able to retrieve them for the measurement, and
they will be automatically integrated in the calibration curve.
Note
entered before opening the current document. Read sections 1.2 “Starting
APPLICATION WIZARD” to know more about how to enter and set passwords.
4.1.1. Creating Automatically a List of Prepared Standards
By clicking Create, APPLICATION WIZARD automatically creates a list of

prepared standards having the same name as the corresponding standard
materials.
4.1.2. Creating New Prepared Standards Separately
Prepared standards are the combination of one standard material and one preparation. To cre-
ate a new prepared standard:
A Click the Prepared Standards folder.
B Click the material group and the material corresponding to the

standard material that you want to use in respectively the Material
Prepared Stand-
groups and Material lists.
ards folder
C Click the Advanced button;
D In the Standard Material list, select the standard material that you want to use.
E In the Preparation list, select a preparation.
F In the New Standard Sample field, type in the name of the prepared standard that you want
to create.
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Creating Prepared Standards SPECTRA V3 - APPLICATION WIZARD
G Clear the Short Names check box if you want APPLICATION WIZARD to append the prepa-
ration name to the name that is specified in the New Standard Sample field.
H Click New:
 APPLICATION WIZARD appends a new prepared standard to the list of prepared standards
You can limit the list of prepared standards by selecting or not the All standard materials and
All preparations check box.
Figure 24: Prepared Standards folder
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SPECTRA V3 - APPLICATION WIZARD Creating Prepared Standards
Table 8
To State of the check box
All standard All prepara-
materials tions
Display the list of prepared standards created from the se- Cleared Cleared
lected standard material and preparation
Display all prepared standards which have been created by Selected Cleared
using the same material and the same preparation
Display all prepared standards which have been created by Cleared Selected
using the same material and the same standard material
Display all prepared standards stemming from the same Selected Selected
material, whatever the preparation and standard material
currently selected
You can change one of the preparation attributes of a prepared standard:
A In the list of existing prepared standards, vclick the prepared standard that you want to
change.
B Click the cell corresponding to the attribute that you want to change, and then
C enter a new value
4.1.3. Using the Wizard for Creating Prepared Standards
Figure 25: New Standard Sample dialog box
APPLICATION WIZARD is delivered with a wizard, which allows creating automatically prepared
standards while controlling the name of each new prepared standard:
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B In the Material groups and Material lists, select the material group
and the material that the standard materials that you want to use.
C In the Preparation list, select a preparation.
Prepared Stand- D Select the All standard materials check box in order to display all
ards folder prepared standards common to the selected material.
E Click the Wizard button to display the New Standard Sample dialog
box.
F In this dialog box, type a name for the prepared standard

corresponding to the displayed standard material
— or —
click Compute Name for letting APPLICATION WIZARD specify a
Wizard button name automatically. If you want APPLICATION WIZARD to propose
long names which are made from both the standard material and
preparation names,
click to clear the Short Names check box.
G Do one of the following:

◦ Click OK to validate the current prepared standard.
APPLICATION WIZARD displays the New Standard Samples
dialog box corresponding to the next standard material included in
the material. Then,
repeat steps Fand G.
◦ Click Skip to skip the current prepared standard.
APPLICATION WIZARD displays the New Standard Samples
dialog box corresponding to the next standard material included in
the material. Then,
repeat steps F and F.
◦ Click OK to All to let
APPLICATION WIZARD compute the name of the prepared
standard for all standard materials included in the selected
material.
◦ Click Cancel to stop the process of creating automatically new
prepared standards.
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SPECTRA V3 - APPLICATION WIZARD Creating Prepared Standards
4.2. Working with the Prepared Standards List
4.2.1. Displaying All Prepared Standards
You can display all prepared standards common to a given material and preparation:
Prepared Stand- B Select the material group and the material of your choice in
ards folder respectively the Material groups and Material lists.
C In the Preparation list, select a preparation.
D Select the All standard materials check box to display all prepared
standards for all standard materials corresponding to the selected
material and preparation.
4.2.2. Deactivating Prepared Standards from the List of Samples

to Be Measured
In APPLICATION WIZARD, you can deactivate a prepared standard from the list of prepared
standards to be measured:
A In the list of existing prepared standards, double-click the prepared standard to clear its
check box.
To disable several prepared standards:
A Hold down the CTRL key and
B click each prepared standard that you want to deactivate.
C Press the SPACEBAR to clear the check boxes of the selected prepared standards.
4.2.3. Deleting Prepared Standard
To delete a prepared standard:
A In the list of existing prepared standards, select the prepared standard

that you want to delete, and then
Delete button
B click the Delete button.
To delete all prepared standards from the list of prepared standards:

Delete All button
A Click Delete All.
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4.2.4. Folder in Which Measured Data Will Be Stored
At completion of the measurement of prepared standards, the measurement program stores the
SSD files containing the measured intensities on the following subdirectory:
\[Name of the Material]\[Name of the Preparation]
of the \SPECPlus\Libraries\Materials directory.
For instance, if the material from which the current prepared standard stems is Metals, and the
selected preparation is the Solid one, the SSD files containing the measured data will be placed
onto:
\SPECPlus\Libraries\Materials\Metals\Solid
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5. Measurement of Standard Samples
(Prepared Standards) and Evaluation
Parameters of the Unknowns
5.1. Define the Measurement Method and Parameters
The METHOD WIZARD program defines a measurement method, i.e. the conditions of meas-
urement (duration, atmosphere, mask...) and the spectral line which are used (an element has
several lines). To start it:
A Open the MethodWizard folder.
B Click Create New Method:
MethodWizard
 APPLICATION WIZARD starts METHOD WIZARD; it chooses
folder adapted lines (considering the signal/noise ratio and the overlaps) in
the library, creates copies of this line with the name of the material as
extension, and creates a measurement method (stored as MM file);
you can modify all this if need be.
C After you have defined the measurement method, save it

 METHOD WIZARD creates a file that has the name of the material
and the extension .MM.
Figure 26: METHOD WIZARD screen
The measurement method (MM file) is stored in the default directory:
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Measurement and Evaluation SPECTRA V3 - APPLICATION WIZARD
\SPECPlus\Libraries\MeasMethods
When the MM file already exists, the button is Edit;
A click it to open METHOD WIZARD,
B edit the MM file and the parameters of the lines.

For further information about this program, see the METHOD WIZARD user's manual (section 5
of the SPECTRAplus portfolio).
5.2. Perform the Measurement
Figure 27: Loader screen showing imported standards
Here is how to measure prepared standards from APPLICATION WIZARD:
A Open the Measure Standards folder.
B Click Launch:
Measure Stand-
ards folder  APPLICATION WIZARD starts the LOADER program.
 The Import Standards dialog box automatically shows up with the
name of the prepared standards. The drift correction samples are also
listed so that you can measure them at the same time.
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SPECTRA V3 - APPLICATION WIZARD Measurement and Evaluation
C To import only prepared standards of your choice, hold down the

CTRL key, and then
click each prepared standard that you want to import
D Click Import at to import the selected found prepared standards; you

can choose the first position.
E Click the first prepared standard to be measured,

hold down the CTRL key, and then
Click each additional prepared standard that you want to measure.
Send Selected Click the Send Selected Samples button to send the selected
Samples button
samples to the measurement process.
 You are proposed three measuring options:
◦ Normal mode, as defined by measuring method;
◦ Force scan mode, for adjustments; and
◦ Force scan and pulse height analysis modes.
F Click an option and then OK.

 At completion of the measurement, LOADER displays the “OK” label.
Figure 28: Import Standards dialog box
The raw measurements are stored in SSD files.

For further information about this program, see the LOADER user's manual (section 2 of the
SPECTRAplus portfolio).
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Measurement and Evaluation SPECTRA V3 - APPLICATION WIZARD
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6. Calibration
6.1. Selecting the Prepared Standards Used for the

Calibration
One step in APPLICATION WIZARD is the Calibration.

The program filters out the information from the Fluo.mdb (prepared standards). In combination
with the measured intensities which are stored in the SSD files, regression lines are calculated.
Matrix and overlays corrections are taken into account.
Figure 29:
6.1.1. Working with the List of Prepared Standards Corresponding

to a Calibration Method
The Standard Samples subfolder of the Calibration folder contains the

list of prepared standards stored in the database (Fluo.MDB) and corre-
sponding to the calibration method defined in the Calibration Method
Calibration | folder. In order to be taken into account for the calibration, a prepared
Standard Sam-
ples folder standard must have been measured — i.e. a corresponding SSD file must
exist in the folder.
You can disable some of them, but keep in mind that a prepared standard must have been
measured if you want to use it for the calibration, that means:
 A SSD file must exist.
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Calibration SPECTRA V3 - APPLICATION WIZARD
 The name of this SSD file must be the same as the prepared standard name.
 The SSD file must be stored on the following subfolder:
\[Name of the Material]\[Name of the Preparation]
of the \SPECPlus\Libraries\Materials folder.
For instance, if the material from which the current prepared standard stems is Metals, and the
selected preparation is the Solid one, the SSD files containing the measured data will be placed
onto:
\SPECPlus\Libraries\Materials\Metals\Solid
Following elements of information are stored in the list of prepared standards:
Table 9
Element Description
Standard Samples Name of the prepared standard
Imported Indicates that the prepared standard has been imported from an-
other material or/and preparation
Material Material used for defining the prepared standard
Preparation Preparation used for defining the prepared standard
File Indicates whether the SSD file containing the intensities measured
on the prepared standard exists or is missing.
Figure 30: Standard Samples dialog box
When everything is alright, the Status indicator shows a “i" and the Status button is inactive.
When a problem occurs, the Status indicator shows a white cross in a red button, and the Sta-
tus button is active; click it to display the error messages. The most probable cause of error is a
missing sample that should be unselected.
Figure 31: Status indicator and button: error (top) or normal (bottom)
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SPECTRA V3 - APPLICATION WIZARD Calibration
Disabling prepared standards from the calibration
To disable a prepared standard from the calibration:
A Double-click the prepared standard that you want to disable in order to clear its check box.
To disable several standards from the calibration:
A Hold down the CTRL key, and then
B click each prepared standard that you want to disable.
C Press the SPACEBAR to clear the check boxes of the selected prepared standards.
To disable all prepared standards for which the SSD file (containing the measured data) is miss-
ing:
A Click Disable missing stds.

To disable all prepared standards which are invalid (e.g. the sum of the concentrations is out of
the validity range):
A Click Disable invalid stds.

The validity range for the sum of the concentrations is set at the Materials | Standards step
(see section 2.6.2 “Guidelines for Entering Concentrations in the Worksheet rule # 8 “Define the
validity range for the variable alphas”).
Sorting prepared standards in the list
You can sort prepared standards in ascending or descending order based on a given column:
 If you want to sort the list by ascending order of a given column, click its column header:
the symbol appears on the column heading.
 If you click another time,
the symbol appears on the column heading and the list is sorted by descending order.
Another click and the list is sorted in ascending order ( ).
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Moving prepared standards up and down within the list
Figure 32: List of prepared standards as they appear in the Standard Samples folder (screenshot on the left) and
during calibration (screenshot on the right)
You can move a prepared standard at a time up and down within the list of prepared standards:
A Click the prepared standard that you want to move.
Up and Down B Click the Up (or Down) button to move it up (or down) within the list.
buttons
Deleting prepared standards from the list
To delete prepared standards from the list of prepared standards used for the calibration:
B click each prepared standard that you want to delete.

Delete button C Click Delete button:
 APPLICATION WIZARD prompts you to confirm.
Vocabulary: chemical concentrations and calculated concentrations
The chemical concentrations, in the column Chemical Con., are the

known concentrations typed by the user during the creation of the stand-
Standard Materi- ard materials (Materials | Standard Materials folder).
als folder
The calculated concentrations, in the column XRF Con., are the concen-
trations computed with the calibration law and the measured intensities.
This is an indicator for the quality, the closer these two concentrations, the
better the calibration. Anyway, they are necessarily different because of
the statistical scattering of the measurements.
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6.1.2. Importing Standards Samples into the List of Prepared

Samples
Figure 33: Importing prepared standards
In APPLICATION WIZARD, you can import prepared standards that do not share the same ma-
terial and preparation as the current one. This allows sharing prepared standards between pro-
grams. Anyway, you should be careful when using this feature because the risk of inconsistency
between the methods.
A Click the Import more std. button:

 this displays the Choose standard samples to import area.
B Under Choose standard samples to import, click the material and

the preparation that have been used for creating the prepared
standards that you want to import in the Material and Preparation
lists.
C In the list of available prepared standards, hold down the CTRL key,
and then click each prepared standard that you want to import.
D Click the Import button:

Import button
 APPLICATION WIZARD adds the new prepared standards to the list
of prepared standards used for the calibration.
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6.1.3. Computing Coefficients
At this stage, APPLICATION WIZARD:
 Loads all prepared standards of the list previously defined.

 Builds the list of element lines measured in these prepared standards.
 Compares the position of each line as stored in the SSD file containing the measured
intensities with the line library
In case both positions do not correspond, APPLICATION WIZARD does not load the intensity of
the selected line. However, you can override this comparison by clicking the Enable Line Posi-
tion Checking command in the Calibration menu so that the check mark facing this command
disappears. The latter case may be used for prepared standards measured as scans,
APPLICATION WIZARD computes the peak and background intensities at the positions stored
in the line library.
Figure 34: Progress indicator
To let APPLICATION WIZARD compute calibration coefficients:
A Open the Compute folder:
Compute folder
 APPLICATION WIZARD displays a progress indicator showing the
progression of the computation.
After computation, APPLICATION WIZARD displays a table of elements in which the elements
contained in the previously selected prepared standards are represented in black.
A Click the Calibration Toolbox button on the toolbar to display the

Calibration Toolbox from where you can modify calibration
parameters.
Calibration
Toolbox button
B You hide the Calibration Toolbox by clicking the Calibration Toolbox
button another time.
Note
Special compounds appear at the right-bottom corner of the table of elements.
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6.2. Using the Calibration Toolbox
6.2.1. Overview
Figure 35: Calibration Toolbox
There are several aims for the Calibration Toolbox:
 A Navigation box, which allows you to switch between the different elements, and for each
element to go directly to the useful windows (calibration curve, table with the concentrations
of the standards and the measured intensities, alphas computation, peaks overlaps...).
 A tool box, which allows you to set different parameters for the calibrations:
 Regression weighting.
 Intensity used for the computations (net or gross).
 The use of the offset (not recommended).
 An information box, which displays the standard deviation of the current calibration.
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6.2.2. Opening Calibration Windows from the Calibration Toolbox
Here is the list of calibration windows that you can open from the Calibration Toolbox
Table 10
Button Description
Calibration chart
Table of standards, with the measured intensities, chemical and calculated

concentrations, the deviations...
Comparison table
Display the Summary window
Internal Standards window (not recommended)
Overlaps window, to correct peak overlaps
Calibration Parameters window: slope, matrix corrections...
A To display a window, click the corresponding button.

Once done, the button is pressed on the Calibration Toolbox. If you are working in another
Calibration window, you can click this button to switch back to the first window.
B To close a window, click the Close symbol facing the pressed button
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6.3. Selecting an Element and a Spectral Line
6.3.1. Selecting the Current Element and the Line used for
Calibration
In APPLICATION WIZARD, you can select a spectral line to calibrate from those available for a
selected element. In addition, you can set the selected line as default line for the interactive
evaluation.
To choose an element from those available:

Calibration Toolbox.
Calibration Toolbox
button
B Scroll through the list of available elements by using the
Next/Previous arrows
— or —
Next/Previous arrows
click the button containing the name of the compound to display the
table of elements, and then
C select one of the available elements (displayed in black).

Name of the com-
pound button D For the selected element, click the arrow displayed at the right side of
the line to display the list of lines available, and then select one of the
available lines:
Lines button
 a check mark facing the selected line appears.
Note
Display only the material specific lines
By default, the list of spectral lines appearing during calibration includes all the lines compatible
with the line being calibrated, that is having the same settings (2 position, X-ray tube current
and voltage, primary filter, collimator, crystal and detector). You can display only the material
specific lines. To do so you have to be in the Application Wizard tree, preferably on the Calibra-
tion folder. In the Calibration menu, check the Material Specific Lines Only command. The
best is to do it before moving on to the Import standards or Compute steps.
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Figure 36:
6.3.2. Selecting to Display by Elements or by Compounds
If the measured prepared standards are defined from compounds, you can decide to display by
original elements — i.e. the concentration of the elements in the standard material — or by pre-
pared compounds — i.e. the concentration of the compounds (oxides, etc.) in the prepared
standard, applying the preparation. For that:
A Display the Table of Standards, by clicking the Show tabular display

button.
Show tabular B When the concentration of the original elements is displayed, the bot-
display button tom-right button is → Prep’d compounds; click it to display the
concentrations of the prepared compounds.
C When the concentration of the prepared compounds is displayed, the

bottom-right button is → Original elements; click it to display the
concentrations of the original elements
Although this operation is in a given Table of Standards, it changes the display for all the ele-
ments/compounds, and for the graphical display (Calibration charts).
6.3.3. Selecting the Intensity Model
You can decide to perform the calibration from either net intensities or
gross intensities. For that,
A click the dedicated button in the Calibration Toolbox.

The net intensities are generally used. Nevertheless, the use of gross intensities is helpful in
cases of same background conditions, non-disturbed clear signals. The advantage of gross in-
tensities is a spare of time, which helps to speed up methods.
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6.3.4. Number of calibrated element lines
The software allows three element lines to be calibrated. Actually, there is no limitation in the
number of lines that can be tried but only the calibrations of up to 3 lines can be stored in an
analytical method. In order to make it possible to select these 3 calibrations, spectral lines are
associated with a line number (1, 2, or 3). To assign a number to a line proceed as follows:
A Click the button with the name of the line to display the list of the
available lines.
B Click the line of interest. It is then displayed on the button.
C Click the number to which you want to assign it.

 As a consequence the number is indicated between brackets after the
line name in the list of the available lines.
Figure 37:
The best fitting line gets priority number 1 and is the one used for the automatic evaluation
At least, line 1 has to be calibrated for any measured element; otherwise the corresponding el-
ement cannot be quantified. Anyway, a warning message will indicate you if an element has no
line 1 assigned when trying to save.
Figure 38:
If additional lines (2 and 3) are calibrated, it will be possible to compare their results with the one
of line 1 during interactive evaluation (EVAL2), and, if need be, to change the line used for quan-
tification.
Note: When is it useful having two or maybe three different lines?
 In the case of a calibration in which an element is measured as trace and as major line, you
can set up two lines in order to adapt the measuring parameters to the concentration range.
Thus two different element lines can be stored with two priorities and applied for different
concentration ranges.
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 In the case of different crystals (GE and PET) you are able to find out the best fitting line (for
example S Kα line for high and low sulphur concentration in oil).
6.4. Displaying the Calibration Chart
To display the calibration chart:

Calibration Toolbox.
Show Graphical B In the Calibration Toolbox, click the Show Graphical Display button
Display button to display the Curve window, which contains the calibration chart.
6.4.1. Exploring the Curve Window
Figure 39: Calibration chart, as displayed in the Curve window
The calibration chart consists of the following key elements:
 X-axis, corresponding to the chemical concentrations (in % or PPM) of the element to

calibrate.
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 Primary Y-axis, located at the left of the chart, corresponding to the non-corrected intensities
in KCps: gross intensities (Igross), background intensities (Ibkg) and/or background-subtracted
intensities (Inet)
 Secondary Y-axis, located at the right of the chart, corresponding either to:
 The corrected intensities (I.cor. in KCps), equal to
I net  K   1  M 
where K regroups the overlapping corrections and M regroups the matrix correction
coefficients.
 Or the computed concentration (C.Xrf button, in % or PPM), equal to
mi  I cor
where mi is the calibration slope (plus possibly the offset and quadratic correction).
By pointing to one of the chart items, APPLICATION WIZARD displays a pop-up window show-
ing the name of the corresponding prepared standard.
On the primary Y-axis:
Table 11
To display Click
Gross intensities
Background intensities
Net (background-corrected) intensities
On the secondary Y-axis:
Table 12
To display Click
Corrected intensities
Concentrations as computed from XRF data
Note
If you decide to display neither the corrected intensities nor the computed concen-
tration, APPLICATION WIZARD does not display the secondary Y-axis.
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Table 13
To ... Click
Copy the curve to the Clipboard
Save the curve into a graphics file
Figure 40:
6.4.2. Choosing a Concentration Unit
You can select the unit of the chemical concentrations displayed on the X-axis:
A Display the Table of standards, by clicking the Show tabular display

button in the Calibration Toolbox.
B Click the bottom-right button of the dialog box to switch to the unit:
Show tabular ◦ When the current axis unit is percent, the button shows → PPM;
display button click the button to display the scale in PPM;
◦ When the current axis unit is PPM, the button shows → Percent;
click the button to display the scale in %
Figure 41:
6.4.3. Deactivation of standards from the calibration
Table 14
To Do this
Disable a prepared standard for the Double-click the prepared standard you want to disa-
calibration ble: its color turns to red. To enable it back, double-
click it a second time.
Disable all prepared standards with Click the Disable button facing the text “Disable all
Trace or Inaccurate concentration standards with Trace”:
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Disable all prepared standards which These standards can be automatically disabled at the
sum of concentrations lies outside the previous step Import Standards with the Disable
validation interval invalid stds. button.
The validation interval is set at the Materi-
als/Standards step (see section 2.6.2 Rule # 8).
Note
When either the concentration or the intensity of the element to be calibrated is
missing for a standard, APPLICATION WIZARD cannot use it for the calibration:
APPLICATION WIZARD sets its color to gray in order to show that it is invalid.
Note
If the mouse moves while clicking a standard, this makes a zoom instead; the
zoomed area is then very small and probably contains no point, the screen there-
fore appears empty; just unzoom to restore the view.
6.4.4. Customizing Chart Items
Figure 42: Graphical Display Options dialog box
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To customize the symbols used for the items displayed in the calibration chart:
A In the Calibration Toolbox, click the Show Graphical Display button

to display the calibration chart.
Show Graphical
Display button B On the View menu, click Options to display the Graphical Display
Options dialog box (Figure 42).
C For each type of item displayed on the calibration chart, use the
Up/Down arrows located at the left and right of the symbol to select a
symbol and its size.
D In the Color list, select a color.
E Click OK.
6.4.5. Zooming in the Calibration Chart
If you want to focus on a certain region of the calibration chart, you can zoom in by using the
mouse:
A In the Calibration chart, move the cursor to one end of the targeted zoom area.
B Hold down the mouse button and point to the opposite end of the targeted zoom area.
C Release the mouse button.
You can also use the buttons located on the toolbar of the Curve window:
Figure 43: Toolbar of the Curve window
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Table 15
Control Description
Previous Zoom Undoes the previous zoom operation
Zoom Limits Resets the zoom area to the whole calibration curve
Zoom In Zooms in.
Zoom Out Zooms out.
Fit to current points Resets the zoom area to all displayed items.
Display Standard Samples Display prepared standards which correspond to the pressed
buttons:
◦ black for enabled samples;
◦ gray for missing samples (all prepared standards for
which either the concentration or the intensity are
missing for the element to be calibrated);
◦ red for disabled samples.
6.5. Setting Calibration Coefficients
APPLICATION WIZARD uses the following general XRF equation for performing the calibration:
C i  mi  I i  1    ij  C j  (correction model using the concentrations)
C i  mi  I i  1    ' ij  I j  (correction model using the intensities — unsuitable)
where:
◦ C i and I i are the concentration and intensity of the element being calibrated.
◦ mi is the slope.
◦ C j and I j are the concentration and intensity of the matrix elements.
Note
the correction model using the intensities is not a common correction model but it
can be applied for special applications. Before using it please think carefully about
the analytical task. You might call BRUKER AXS for advice.
Table 16
To See
Set the slope term Section 6.5.2
Set the overlapping term Section 6.5.5
Determine the matrix correction term Section 6.6
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6.5.1. Selecting the Regression Weighting-Method
You can weight the regression in three different ways:
 C 2
 Absolute method : minimizing chem
n  C nXRF
n
chem
where C n represents the chemical concentration of the prepared standard n, and C nXRF its
computed concentration.
2
 C chem  C XRF 
 Relative method: minimizing   n chem n 

n  Cn 
This method is interesting in case of wide ranges of concentrations, so errors on the small
concentrations have less influence than the errors on the high concentrations.
C chem
 C nXRF 
2
 Statistical deviation method: minimizing  n
n C nchem
As the emission of a X photon is a random event, the number of count N counted by the
detector during the measuring time can be modeled by a Poisson statistic (see section 6.9.1
"Statistical Scattering of the Results"). The standard deviation  is the square root of the
expected value (mean) N for the number of counts:   N . As the concentration is
roughly proportional to the intensity, thus to the number of counts, this method weights in
fact with an estimation of the standard deviation on the measurement,   k  C n
chem
.
 Automatic method: this method uses the relative method to adjust the offset; then the offset
is fixed and the absolute method is used to adjust the rest, notably the slope. It is usually
recommended to use this method.
To select a regression weighting:
A Display the Table of standards or the Alphas window, by clicking the

Show tabular display button
Show tabular
display button
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– or –
the Show coefficients button on the Calibration Toolbox.
Show Coefficients
button
B Do one of the following:

◦ Click Abs to select the absolute method.
◦ Click Rel to select the relative method.
◦ Click Dev to select the statistical deviation method.
◦ Click Auto to select the automatic method.
Note
Any change is displayed together with the previous deviation in the Calibration
Toolbox. You can choose to keep or undo the change. In the latter case click the
Undo button.
Figure 44:
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6.5.2. Setting the Slope Term
Figure 45: Main coefficients group of the Alphas window, in which you set the calibration coefficients
You set the slope term in the Alphas window:
A In the Calibration Toolbox, click the Show Coefficients button to

display the Alphas window.
Show Coeffi-
cients button B Under Slope, do one of the following:
◦ Click Fixed, and then type in a slope value.
- or -
◦ Click Computed to let APPLICATION WIZARD compute the Slope
value
6.5.3. Setting the Offset
The use of an offset may seem to enhance the quality of the regression, but it is artificial. It often
hides a problem of line overlapping; in this case, better use the overlap correction. When using
an offset correction, the law does not have a physical sense anymore, and the concentrations of
the unknown samples have to be inside the range of calibration, otherwise the concentration
found will be false (even negative).
The offset correction is unsuitable, except in two cases:
 The matrix is roughly constant, and the background is the same between the measurements;
with this method, you do not have to measure the background (spare of time), you replace it
by an offset correction.
 For some elements like copper and the chrome: due to the presence of brass and stainless
steel in the apparatus, it might be necessary to define an offset for these lines.
 You can set the offset in either the Calibration Toolbox or in the Alphas box.
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To set the offset term of the calibration curve in the Calibration Toolbox:
A Display the Alphas window, by clicking the Show coefficients button.

Show Coefficients
button B To activate the offset, either,
◦ in the Calibration toolbox click the Offset on button
— or —
◦ In the Alphas window, click the Offset button.
Offset on button
C In the Alphas window, do one of the following:
◦ Click Fixed and type in an offset value
— or —
Offset buttons in the ◦ Click Computed to let APPLICATION WIZARD compute the
Alphas window
Offset value.
6.5.4. Setting the Quadratic Term
It is possible to set a quadratic (i.e. second-degree) term in the XRF calibration equation. Thus
the equation becomes:
C i  mi  I i  1  M   ni  I i
2
where M stands for the matrix corrections.

This type of correction is generally not recommended. It is to be used only in specific cases. It
can be notably used when one element is a predominant absorber and the other elements have
trace levels. An example is the calibration of sulphur in oils.
To set the quadratic term:
A Display the Alphas window, by clicking the Show coefficients button.

Show Coefficients B To activate the quadratic term, either in the Calibration Toolbox
button
◦ click the Quadratic on button
— or —
◦ In the Alphas window, click the Quadratic button.
Quadratic on button
C In the Alphas window, do one of the following:
◦ Click Fixed and type in a value
— or —
Quadratic buttons in ◦ Click Computed to let APPLICATION WIZARD compute the
the Alphas window
value.
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6.5.5. Overlay correction
Figure 46: Line Overlapping window
When several lines have peaks very close in energy, there exist interferences between them.
APPLICATION WIZARD permits to correct this effect. Please be careful using it because apply-
ing this correction when it is not needed may lead to over-correction and lower the quality of the
result. If the overlapping correction is necessary to have a low standard deviation, do not forget
to check the spectra (e.g. with the "immediate scan" function of METHODWIZARD) to see
whether there is overlapping, and then if the background position of each peak is out of the oth-
er peak.
The use the high resolution (HR) lines instead of the high sensitivity ones reduces the overlap
(but the intensity as well).
The corrected intensity I'i for the line i is:
I 'i  I i  k
overlap
j Ij or I 'i  I i  k
overlap
j C j
where Ii is the net intensity of the line, Ij is the intensity of the interfering line (calculated or
measured), Cj is the concentration of the element which gives the interfering line, and kj is a co-
efficient obtained by regression. You can mix the several types of correction.
You can correct the overlap in the Line Overlapping window. In this window, APPLICATION
WIZARD displays the list of lines that may overlap with the line to be calibrated.
Filtering the list of possible overlapping lines
You can select the interfering lines amongst the lines that are close to the measured line.
APPLICATION WIZARD displays a list of lines that are close in 2 to the line of interest; you can
modify this list by adjusting the following criteria:
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 Influence 2 range given in n times the used collimator aperture:

this criterion defines how far from the analyzed line potential overlapping lines should fall for
being listed. The overlapping window is given in n times the collimator aperture for
convenience;
 Minimum concentration in the prepared standards:
all lines of elements for which at least the concentration of one prepared standard is not
greater than the “minimum concentration” value are rejected from the list of possible
overlapping lines;
 Reflection order:
by default, APPLICATION WIZARD proposes lines of first and second-order reflection (1-2
button selected).
◦ To show only the 1st-order reflection peaks, click the 1 button.

◦ To add the 3rd-order reflection peaks, click the 1-2-3 button.
Anyway, the photons producing high order overlaps have very low energies compared to the
photons producing the measured peak (E/2, E/3), so the discriminator (PHA) should reject
their pulses; moreover, their intensity is very weak.
To change one of the previous criteria:
A Click the Show Overlaps button to display the Line Overlapping

window.
Show Overlaps
button B Under Criteria for new line, click the button reflecting your choice for
each criterion.
Selecting the overlap computation method
The overlap effect is calculated by regression; you can choose between 3 different ways for
computing the correction:
 Measured intensity (Meas. button): the intensity used to correct i is the net intensity
measured for j:
I 'i  I inet  k j  I net
j
as this method is purely empirical, it is not recommended:
◦ if the line j is the interfering line, it is itself disturbed by i;

◦ the use of another line of the same element as the interfering line is not accurate
because the matrix corrections are different for the lines;
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 Calculated intensity (Calc. button): this method uses the intensity I calc
j calculated by a
theoretical model (from the concentrations, the absorption, the X-ray spectrum of the tube...).
This is the recommended method for most of the cases. The correction is thus:
I 'i  I inet  k j  I calc
j
If you notice a convergence problem in the evaluation of the samples, you might have to use
the correction by measured intensity for some lines, in order to reduce the number of
operations performed at each iteration.
 Calculated concentration (Conc. button): this method uses the calculated concentration Cj
for the correction:
I 'i  I inet  k j  C j
this method is recommended for the overlap by the O and N lines, for which the theoretical
model for the calculation of the intensity is not close to the reality.
Selecting an overlapping line
To select an overlapping line:
A In the Line Overlapping window, click the button to display the list of all possible
overlapping lines for the criteria previously selected
B In the Overlapping lines list click the overlapping line of your choice.
C Do one of the following:

◦ If the overlapping correction is based on a measured line,
click Meas;
you can then choose the line used to correct overlapping in the drop-down list at the right
(e.g. for the K1 line of aluminum, you can choose between Al-KA1-HS-Min, Al-KA1-
HR-Min etc.)
◦ If the overlapping line is calculated,
click Calc.
◦ If the overlapping line is computed from a concentration,
click Conc
D Leave the Fixed button depressed to let APPLICATION WIZARD compute it

— or —
click Fixed, and then in the Coefficient field,type in the overlapping coefficient in case you
want to use an already known value.
You can also specify a line that is not in the list. However, the element of this line must have
been not used for computing the overlapping correction of the element being currently calibrated
(you can not correct the effect of an element twice).
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To specify the line of your choice:
A In the Line Overlapping window, click the button.
B In the menu that comes up, click Other:

 APPLICATION WIZARD places the line name into an editable field.
C In this field, type in the name of the line, and then
D press ENTER.
E Do one of the following:

◦ If the overlapping correction is based on a measured line,
click Meas, and then in the list of spectral lines pertaining to the same spectrum as the
selected spectral line, click a line.
◦ If the overlapping line is calculated,
click Calc.
◦ If the overlapping line is computed from a concentration,
click Conc:
APPLICATION WIZARD displays the name of the corresponding element.
F Leave the Fixed button depressed to let APPLICATION WIZARD compute the overlapping
coefficient
— or —
click Fixed, and then in the Coefficient field,
type in the overlapping coefficient in case you want to use an already known value.
Note
To correct the overlap of a given line, some use the intensity of another line of the
same element (e.g. use of IFe-K to correct the effect of the line Fe-K). As this frees
the intensity from cross-overlap, this method is not accurate because the lines are not
subject to the same matrix effects (e.g. IFe-K and IFe-K are not proportional). Better
use the calculated intensity which is not subject to cross-overlap.
Deleting an overlapping line
To delete an overlapping line:
A In the Line Overlapping window, click the button to display the list of all possible
overlapping lines for the criteria previously selected.
B In the Overlapping lines list, click None.
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6.6. Using the Alphas Method for Computing the

Matrix Correction Term
6.6.1. Theoretical Background
The coefficients  ij take into account the matrix influence:
 absorption of the radiation by the other elements; this absorption is characterized by the
coefficient , which depends on the mass concentration Cj, and the absorption j for each
chemical species j:
   C j j ;
j
 secondary fluorescence: the fluorescence radiation of the other atoms is added to the
primary beam, and can cause an enhancement of the measured line ("over-excitation" of the
element); this effect depends on the concentration in j.
The concentrations Cj are a common factor for these corrections.These corrections can be com-
puted in 2 different ways:
 From the concentrations, with the Lachance-Traill formula, this method corresponds to the
theory explained above:
 
Ci  mi  I i  1    ij  C j 
 j i 
The program itself can calculate the alphas from the tube power, geometry and sample
composition using the Sherman equation (theoretical alphas). In this case, the alphas can be
evaluated for each sample (variable alphas), which is the recommended method, or, it can
be computed for an average prepared standard, which concentrations are the means of the
concentrations for all prepared standard – this method is suitable only if the matrix is almost
constant. Both methods require knowing the whole composition of the unknown sample, i.e.
to have  C j  100 % for the standards, and to measure all the present elements for the
j
variable alphas.
APPLICATION WIZARD also lets the user type in the alphas, or can calculate them by
regression. These methods allow measurements only in a narrow range of concentrations,
for an almost constant matrix; in case of the calculation by regression, it needs at least n2
samples for n elements, for which the concentrations are well distributed. The use of
empirical alpha was introduced mainly for compatibility reasons with the old methods, and
should be avoided1.
1
when the composition is not fully known, it is better to make a standardless evaluation of the missing con-
centrations, then use the fixed theoretical alphas method
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 From the intensities

This method has been developed in the time where the matrix effects were barely known. It
is proposed here for the compatibility with old methods, but it is unsuitable. It corresponds to
the following equation:
 
Ci  mi  I i  1   'ij I j 
 j i 
In this case, the  'ij coefficients are fixed and computed only by regression.
In the following sections, the correction term will be referred as M whatever the method. The
Calibration Toolbox shows the matrix correction method being used
Figure 47: The Calibration Toolbox shows the matrix correction method being used
6.6.2. Using Variable Alphas (Concentrations)
Figure 48: Alphas window
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Note
The variable alpha method is bound to the cases where the sum of the concentra-
tions is in the validation interval, i.e. close to 100 %
In this method, the -coefficients depend on the concentrations and therefore are specific to
each sample.
A Click the Show Coefficients button to display the Alphas window.

Show Coeffi-
cients button
B Click Variable Alphas: APPLICATION WIZARD displays for each
element the lower and the upper limits of ij.
Choosing the validation interval for the Variable Alphas method
The Variable Alphas method demands that the sum of all concentrations lies in a validation in-
terval. If this is not the case for at least one prepared standard, APPLICATION WIZARD doesn’t
allow the use of the Variable Alphas method and sets all alphas to 0.
The validity range for the sum of the concentrations is set at the Materials | Standards step
(see section 2.6.2 “Guidelines for Entering Concentrations in the Worksheet” rule # 8 “Define the
validity range for the variable alphas”). The invalid standards can be removed from the calibra-
tion at the former step (see section 6.1.1 “Working with the List of Prepared Standards
Corresponding to a Calibration Method”). By default, the validity range is 95–105%.
Be aware that if you set this interval too wide, you will authorize corrections with concentrations
far away from the real concentrations, and thus introduce a false correction.
6.6.3. Using Fixed Alphas (concentrations)
In this case, the -coefficients are considered as constant for the calibration. Their value can be
either:
 Assigned to theoretical values computed by the Broll and Tertian2 method.

 Assigned to values computed by the program by regression.
 Set by the user directly.
This method is useful if you do not want to measure all the elements and when you know that
the matrix is quite constant (e.g. control of a content in a process or detection of a pollutant). We
recommend using the theoretical fixed alphas, as it is the only method that has a physical
ground.
To use fixed coefficients:
Show Coeffi-
2 cients button
X-Ray Spectroscopy 12, 30-37 pp, 1983
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B Click Fixed Alphas: APPLICATION WIZARD sets all empirical values

to 0.
C In the list of elements, hold down the CTRL key, and then
click each element you want to select
— or —
click Select All to select all elements of the list.
D Do one of the following

◦ If you want to assign the same fixed -coefficient to the selected
elements, click the Fixed button, and then
type in an -value:
APPLICATION WIZARD labels the selected elements with “Fixed”
and displays the specified value in the Empirical column.
◦ If you want to assign theoretical -values to the selected elements,
Transfer button
click the Transfer button:
APPLICATION WIZARD labels the selected elements with
“Theoretical” and copies the -values from the Theoretical column
to the Empirical column.
◦ If you want to assign computed values to the selected elements,
click the Computed button:
“Computed”.
To assign the value  = 0 to all elements:
A Click No Correct:
 APPLICATION WIZARD sets their empirical value to 0.
6.6.4. Using Fixed Alphas (Intensities)
This method has only been implemented in APPLICATION WIZARD for reasons of compatibility
with SPECTRA-AT and SPECTRA 3000. It is not recommended.
Show Coeffi-
B Click Fixed Alphas:
cients button
 APPLICATION WIZARD sets all empirical values to 0.
◦ In the list of elements, hold down the CTRL key, and then click
each element you want to select
— or —
click Select All to select all elements of the list.
C Click Fixed alphas (int.)

— or —
click Computed to let APPLICATION WIZARD compute the alphas for
each selected element:
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“Computed”.
6.6.5. Copying Items from the List of Elements to the Clipboard
You can copy items of the list of elements given in the Alpha window to the Clipboard, from
where you can paste them onto a word processor or a spreadsheet. To copy several elements
to the Clipboard:
Copy Several B click each element that you want to copy.

button
C Click the Copy Several button.
To copy all elements to the Clipboard:
Copy All button A Click the Copy All button
6.7. Using Internal Ratio Methods
6.7.1. 6.7.1 Theoretical Background
The internal standard methods have been widely used in the past — i.e. when it was difficult,
impossible or too inaccurate to compute the matrix correction term. Now, with APPLICATION
WIZARD, the matrix correction term is computed automatically and, as a rule, is accurate. Nev-
ertheless, this method is proposed for the compatibility with the old methods.
The aim is to compare the intensity of the line of the element of interest i with the intensity of the
line j, which is supposed to be known except the matrix, effects. It uses the hypothesis that
the matrix absorption is about the same for i and j. This means that the energies of the lines
have to be close, and that no element in the matrix has an absorption edge between the two
lines.
In APPLICATION WIZARD, you can compute following ratios:
 Intensity ratio
Ii  K
Ci  k i (1)
Ij
 Concentration and intensity ratio
Ci I K
 k 'i i (2)
Cj Ij
where:
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◦ Ci stands for the concentration of the element of interest;

◦ Cj for the concentration of the ratio element;
◦ Ii for the net intensity of the line used for quantification of the element of interest;
◦ Ij for the net intensity of the line of the ratio element;
◦ K for the intensity correction term for overlapping;
◦ ki and k'i are the slope
Note
After you have selected a ratio method, it is no longer possible to access the Varia-
ble Alphas method or the Fixed Alphas method for performing matrix corrections.
6.7.2. Using the Intensity Ratio Method
Figure 49: Internal Standard window
By rewriting the well established general XRF equation the following way:
Ci  mi  I i  K   1  M  (3)
where:
◦ Ci stands for the concentration of the element of interest.
◦ Ii for the net intensity of the line used for quantification of the element of interest.
◦ K for the intensity correction term for overlaps;
◦ M for the matrix correction term;
◦ mi for the slope.
By comparing the general XRF equation with the empirical equation (1):
Ii  K
Ci  k i (1)”
Ij
1
one can see that (1) and (3) are consistent only if Ij is proportional to . This is roughly
1 M
verified when the following two conditions are both satisfied:
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 Ij is a Compton line
Its intensity is then roughly inversely proportional to its absorption by the matrix (the
Compton efficiency does not vary much from element to element).
Using a Compton line as internal standard for matrix correction has been widely used in the
past, especially for quantification of elements having atomic numbers close to the one of the
anode material in light matrices. E.g. cadmium in oils with a rhodium X-ray tube.
 The energies of the lines i and j are close enough for having almost the same absorption by
the matrix.
A Click the Show Internal Standard button to display the Internal

Standard window.
Show Internal
Standard button B In the Intensity ratio list, click the spectral line of your choice.
The computed ratio can be displayed for each prepared standard in the Prepared Samples win-
dow:
Figure 50: Prepared Samples window showing the ratio computed by using the intensity ratio method
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6.8. Displaying Calibration Results for Each Prepared

Sample
6.8.1. Displaying Calibration Results
Figure 51: Prepared Samples window
The Prepared Samples window lists all prepared standards used for the calibration and gives for
each of them by default the following elements of information:
Table 17
Heading Symbol Description
Number Number of the prepared standard in the list
Standard name Self explanatory
Net intensity* Inet Background-corrected intensity
Chemical concentration Cchem Concentration given by the user at the creation of the
standard material
XRF concentration Cxrf Computed concentration
Absolute deviation AD Equal to Cchem - Cxrf
Relative deviation RD Equal to: (Cchem - Cxrf)  100 / Cchem
Ref. intensity Reference intensity: net intensity without any correc-
tion;
is equal to (Peak counts)/(peak meas. time) - (bkg
counts)/(bkg meas. time)
* corrected from polymer film absorption (if needed); if the standards were measured at different dates, and if
drift corrections were performed in-between, then APPLICATION WIZARD displays the intensities brought
back to the date of the first measured standard
You can also add the following columns to the list. For that, use the procedure given in section
6.8.3 ”Copying Items from the List of Calibration Results to the Clipboard”, page 91.
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Table 18
Heading Symbol Description
Gross intensity* Igross peak height without background subtraction
Background* Ibkg intensity of the continuous background
Ratio Internal ratio, as defined in the Internal Standard window.
Corrected intensity* Intensity corrected from overlaps and matrix effects, equal
to I net  K  1  M 
Peak counts Ngross cumulated counts for the gross height, as measured with-
out correction
Bkg counts Nbkg cumulated counts for the background height, as measured
without correction
Count stat. Abs Absolute error on counting statistics, i.e. estimator of the
standard deviation ̂  N for N cumulated counts of the
detector (net height)
Count stat. Rel. Relative error on counting statistics ( N / N )
Chem dev. Abs. (not implemented in the current software release)
absolute deviation on the calculated concentrations
Chem dev. Rel. (not implemented in the current software release)
relative deviation on the calculated concentrations
* corrected from polymer film absorption (if needed); if the standards were measured at different dates, and if
drift corrections were performed in-between, then APPLICATION WIZARD displays the intensities brought
back to the date of the first measured standard
To display calibration results for each prepared standard:
A In the Calibration Toolbox, click the Show Tabular Display button to

display the Standards window.
Show Tabular
Display button
Table 19:
To Do this
Disable a prepared stand-
ard for the calibration A Double-click the prepared standard you want to disable:
 its color turns to red.
B To enable it back, double-click it a second time.

Disable all prepared stand-
ards with Trace or Inaccu- A Click the Disable button facing the text “Disable all
standards with Trace”:
rate concentration
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The prepared standards which sum of concentrations lies outside the validation interval are dis-
abled at the previous step (see section 6.1.1 “Working with the List of Prepared Standards
Corresponding to a Calibration Method”, page 55).
Note
When either the concentration or the intensity of the element to be calibrated is
missing for a standard, APPLICATION WIZARD cannot use it for the calibration:
APPLICATION WIZARD sets its color to gray in order to show that it is invalid.
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6.8.2. Changing Columns in the Prepared Samples Window
In APPLICATION WIZARD, you can select columns of any list appearing in one of the Calibra-
tion windows:
A Click the Columns Settings button to display the Column Selection

dialog box.
 The Column Selection dialog box consists of 2 lists, the Show the
Columns Set-
tings button
following columns list which includes items displayed as heading in
the Compound list, as well as the Available Columns list which
includes items not displayed in the list.
Table 20
To Do this
Append items to the Show
the following columns list A In the Available columns list, hold down the CTRL key,
and then click each item that you want to add.
B Click Add to move the items from the Available columns

list to the Show the following Columns list.
Remove items from the
Show the following col- A In the Show the following columns list, hold down the
CTRL key, and then Click each item that you want to
umns list
remove.
B Click Remove to move the items from the Show the

following columns list to the Available Columns list.
Move items up and down
within the Show the follow- A Click an item.
ing columns list
B Click Move Up or Move Down.
Empty the Show the fol-
lowing columns list. A Click Reset
Set the default width value

of an item A In the Show the following columns list, click the item for
which you want to set the default width value.
B In the Width field, type in a width value.
C Click Default to set this value as default.
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Customizing the print parameters
Figure 52
In the Columns Selection dialog box, you can set the print parameters for each single column
making up the Prepared Samples list:
A Select the Printed check box to have the select column during the next print session.
B Select the Fixed print width to specify the column width on the printout.
C To have the current column being repeated at the beginning of each new line of the table of
prepared standards on the printout, select the check box entitled Check this box if you
want to display this field in each printed line of the sample.
D To insert a line break after the current column, select the check box entitled Check this box
if you want to go to the beginning of the line after this field
6.8.3. Copying Items from the List of Calibration Results to the

Clipboard
You can copy items of the list of calibration results to the Clipboard, from where you can paste
them onto a word processor or a spreadsheet.
To copy several elements to the Clipboard:
A Hold down the CTRL key, and then click each element that you want
to copy.
Copy Several
button B Click the Copy Several button.
Copy All button A Click the Copy All button
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Table 21
To … Click
Copy the results as a graphics to the Clipboard
Save the results into a graphics file
6.9. Quality of the results
6.9.1. Statistical scattering of the results
The measurements lead to a scattering of the results: if the conditions are strictly the same,
several measurements I1 , I 2 ,..., I n  of the intensity of a given line on the same sample will all
be different. This is due to the statistical nature of the X-ray emission for the X-ray tube and for
fluorescence (quantum physics), and to apparatus fluctuations: thermal stability, power supply
stability, electronic noise, pollution...
The number of impulses counted for several successive measurements in the same conditions
follows a Poisson's statistic: if the average number of counts is N , then the standard deviation is
N  N , and the statistical error is N = 3.N (3).
The intensity that is registered is in kilo-counts per second (it is in fact a count rate), so if t is the
measuring time:
N  1000  t  I
thus
N  3  1000  t  I
the error on the intensity is thus:
N I
I   3
1000  t 1000  t
and the relative error
I 3

I 1000  t  I
This shows the interest to use a TimeScale for the measurement of the standards, and to disa-
ble the trace standards, for their measurement has a big statistical error (I is very small).
3
3 is a coefficient corresponding to a confidence level of 99.73 %
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6.9.2. Quality of the regression
So, the concentrations calculated from n successive measurements would be different as well.
There is a scattering in the measurement of intensity (see the topic "Statistical scattering of the
results"), therefore, when measuring several times the same sample, the concentrations will be
slightly different. This is expressed by:
C iXRF  C   i
where i is the measurement number, C is the expected value (mean) of the C iXRF , and i is a
random variable with an expected value of 0 and a standard deviation .
In order to lower the error, each measurement should be made several time to calculate the av-
erage ( i
i goes to 0), but this method is very time consuming.
The hypothesis of the regression is that epsilon is the same for all samples. Instead of making
the same measurement n times, n different measurements are performed, the errors to the theo-
retical law being thus corrected.
The standard deviation on  is estimated by:
ˆ 2 
1 n

 CiXRF  Cichem
n  1 i 1

2
A big standard deviation estimator can reveal that the law is not accurate, but it can be due to
errors in the preparation of the samples as well.
Changing the law, i.e. adjusting the corrections, can lead to a more accurate law, with a smaller
standard deviation estimator.
But ̂ is just a calculated estimator of , its value contains an error itself. Thus, lowering ̂ does
not necessarily mean an improvement of the quality of the results. You can in contrary introduce
an overcorrection, which deteriorates the quality. As a caricature, if you use a polynomial with a
degree n-1 going through the n points, you will have  ˆ  0 , but the law will be senseless and the
results will be false.
To avoid such problems, it is important to keep in mind the physical meaning of the law.
Figure 53: Classical errors of calibration
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6.10. Working in the Compare Window
6.10.1. Comparing Different Calibrations Parameters
Figure 54: Compare window

By displaying the Compare window, you can compare results obtained from various calibrations
performed on the same element. These calibrations can be different in line, model, and number
of standards. The calibration currently selected is displayed in red.
To display the Compare window:
A In the Calibration Toolbox, click the Show Comparison button to

Show Compari- display the Compare window
son button
For each calibration, APPLICATION WIZARD displays the following items:
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Table 22
Column Description
# Rank number of the given calibration
Line # Number of line that will be used by further tasks. Keep in mind that
only the calibration set as Line 1 will be used by non-interactive tasks.
Line Name Measured X-ray line
Std Dev. Standard deviation 
Method Matrix correction method (variable alphas, fixed alphas...)
Slope Slope value mi
Offset Offset value ai
Weighting Weighting method for the regression (absolute, relative, statistical)
# of coeff. Number of coefficients computed by regression
# of overlaps Number of overlapping corrections
Used standards Number of standards used for calibration
Avail. Standards Number of valid standards
Min. conc. Minimum concentration observed on the available standards
Max. conc. Maximum concentration observed on the available standards
Intensity Type of intensity used for calibration (Net or Gross)
LLD Lowest Limit of Detection
6.10.2. Setting a Calibration as Current
In APPLICATION WIZARD, the current calibration is considered as default for further tasks.
Therefore, if you want to set a calibration as current, you must before set the new calibration as
default. Since up to 3 calibrations corresponding to 3 different lines can be set as default, you
have to select between the 3 calibrations that further interactive tasks can use. However, keep in
mind that only the calibration set as Line 1 will be used by non-interactive tasks.
To set a calibration as current:
A For the calibration that you want to set as current, click the ► symbol located in the Line #
column.
B On the menu that comes up, do one of the following:

◦ If you want to set the new calibration as default for non-interactive tasks,
click Line 1.
◦ If you want to set the new calibration as default for interactive tasks,
click one of the three proposed lines.
 After the calibration is set as current, you can view the calibration curve and parameters by
opening the dedicated windows from the Calibration Toolbox.
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Table 23
To See
Know more about default calibrations Sections 6.3.4 “Number of calibrated element
lines” and 6.12 “Setting a Calibration as De-
fault in the Line Library”
6.10.3. Copying Items from the Compare Window to the Clipboard
You can copy items of the list of the Compare window to the Clipboard, from where you can
paste them onto a word processor or a spreadsheet.
To copy several elements to the Clipboard:
A Hold down the CTRL key, and then click each element that you want
to copy.
Copy Several
button
B Click the Copy Several button.
Copy All button

A Click the Copy All button
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6.11. Displaying a Summary
For your printout, it can be useful to present a summary of the calibration performed on the cur-
rent line.
Example:
Figure 55: Sum-up of the calibrations
To display the summary of the calibration,
A click the Summary button on the Calibration Toolbox.

Summary button
In addition, you can use the text editor implemented in APPLICATION WIZARD to add your own
text to the summary. You can also use the Clipboard for inserting text, tables or pictures coming
from another Windows application. For that, follow these guidelines:
A In the other Windows application, copy the object that you want to insert to the Clipboard.
B On the Edit menu, click Paste.
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Table 24
To See
Work in the implemented text Appendix B “Text Editor Implemented in APPLICATION
editor WIZARD”
Finally, you can decide whether the Summary window should be part of the printout or not:
A select the Printed check box to have the Summary window be part of the printout.
Table 25
To … Click
Copy the summary to the Clipboard
Save the summary as a text file
Save the summary as a RTF file
6.12. Setting a Calibration as Default in the Line

Library
6.12.1. Definition
You can save the calibration of the current line directly in the Line Library (stored as SX-
LineLibrary.FLL). In this case, when creating a new APPLICATION WIZARD document, this line
will be considered as already calibrated, and the calibration coefficients in use will be the ones
stored in the Line Library.
However, in order to save the calibration of the current line in the Line Library, you must conform
to following conditions:
 The calibration must be without ratio

 The intensity model in use must be the Net Intensity one.
 In case the wavelength of the current line is smaller than 6 Å (> 2,06 keV, i.e. for the line
which energy is higher than the line K1 of phosphorus), the method used for computing the
matrix correction term must be the Variable Alphas one.
 The line must not be protected in the Line Library.
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In practice, to save the calibration of the current line in the Line Library, do the following:
A Make sure that the preceding conditions are met.
B On the Calibration menu, click Save Current Line to Library.

This menu is available from any Calibration window but not from the Calibration Toolbox.
6.12.2. Recognizing Lines Possessing a Default Calibration in the

Line Library
Here are the graphical ways that APPLICATION WIZARD offers to recognize lines possessing a
default calibration in the Line Library:
 The standard deviation is displayed with the orange color in the Calibration Toolbox.
 The default calibration is displayed in orange in the Comparison window.
 If the first line of the Line list has a default calibration, the element is displayed with the
orange color in the table of elements.
Figure 56: First line of the Line list
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6.13. Calibrating Special Compounds
Figure 57: Special compounds
You calibrate special compounds exactly like you did for other compounds. However, be aware
that both the special compound and the compound of reference (for instance Fe and Fe2O3 or
SO4 and S) share the same list of spectral lines. In the table of elements that appear during cal-
ibration, the special compounds appear on the bottom-right edge of the table.
During calibration of the special compound, select the spectral line corresponding to it in the list,
and then set it as default by clicking the 1 button.
6.14. Saving calibration
Once the corrections have been performed and the calibration coefficients
calculated, you have to save the result. This can be done with the File |
Save menu option, with the short path CTRL+S, or with the Save button.
This operation creates a FCL file, which contains the calibration coeffi-
Save button
cients and the definition of the corrections (for QUANTEVL2 and EVAL2),
a FQN file, with the whole method (for APPLICATION WIZARD only), and
a DEVM file which is the "reference" of the method.
The DEVM file is the one that is used to open the method in
APPLICATION WIZARD. When the evaluation model is completed, the
DEVM file becomes an EVM file.
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7. Printing Calibration Data
7.1. Previewing Calibration Data Before Printing
The Print Preview makes allows printing out the following elements:
 The calibration curve

 The calibration summary (provided that the Printed check box of the Summary window has
been selected)
 The list of results for each prepared standard
To access the Print Preview:
Print Preview
A On the toolbar, click the Print Preview button.
button
To close the Print Preview:
A Click the button at the far right of the title bar.
7.2. Accessing the Page of Your Choice
Figure 58:
To access the page of your choice:
A Scroll through the different pages making up the Print Preview: on the toolbar of the Print
Preview, click the Previous Page and Next Page buttons.
B Go directly to the page of your choice:

On the toolbar of the Print Preview click the Current Page button to display the list of
available pages: in the list that caomes up, click the page of your choice.
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Printing Calibration Data SPECTRA V3 - APPLICATION WIZARD
7.3. Zooming in the Print Preview
Figure 59:
While you are moving in the Print Preview, it can be helpful to magnify the area of the Print Pre-
view that you want to see. Zoom in for more detail and zoom out to see a bigger picture.
A To zoom in, click the Zoom In button on the toolbar of the Print Preview.
B To zoom out, click the Zoom Out button on the toolbar of the Print Preview.
7.4. Printing Calibration Data
7.4.1. Setting Up the Printout Page
You set up the printout page in the Page Setup dialog box. To display this dialog box:
A In APPLICATION WIZARD, on the File menu, click Page&Printer

Setup
— or —
Page Printer
Setup button on the toolbar of the Print Preview, click the Page Printer Setup
button.
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Figure 60: Page Setup dialog box
The Page Setup dialog box contains following items:
Table 26
Item Description
Page Layout window Shows what the page layout looks like (as you change the op-
tions, the example changes)
Paper size Size of paper to use
Paper source Specifies where the paper to use is located in the printer —
different printer models support different sources (upper tray,
envelope feed, manual feed)
Orientation Shows how the document is positioned on the page. The sample
illustrates your selection (portrait or landscape)
Margins Sets the margins (limits for the printed area); margins can also
be modified in Print Preview
Printer Changes printer options
Note
If you work with a version of Windows other than English, the Page Setup dialog
box appears in that language.
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7.4.2. Printing Calibration Data
In APPLICATION WIZARD, there are many ways to print a document:
 If you want to print a document without previewing it,
A click the Print button on the toolbar of APPLICATION WIZARD to display the
Print dialog box.
 If you want to print a document after having previewed it:
A On the toolbar, click the Print Preview button.
B On the Print Preview, make the changes you need.

Print button
C On the toolbar of the Print Preview, click the Print button to display
the Print dialog box.
Figure 61: Print dialog box
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SPECTRA V3 - APPLICATION WIZARD Printing Calibration Data
Table 27
Item Description
Printer Name List of printers set up on your computer
Printer Properties Options for the printer (depends on the printer’s features)
Print range Not used in current version (1 page of document is printed at a time)
Copies Number of copies to print
Print to a file If enabled, prints the document to a file instead of directly to a printer
(specify the filename and location)
OK button Closes the dialog box and saves your changes
Cancel button Closes the dialog box without saving your changes
Note
If you work with a version of Windows other than English, the Print dialog box ap-
pears in that language.
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8. Working with Workspaces
8.1. Why Using Workspaces
When saving the current document, the program also stores the current working environment —
i.e. the size and position of the different windows as well as the Print Preview settings — so that
you find the same environment the next time you open this document.
Additionally, you can save the current working environment as a workspace. A workspace con-
tains the arrangement of all open Calibration windows as well as the Print Preview window.
Working with workspaces allows having the same arrangement of Calibration windows and Print
Preview settings between different APPLICATION WIZARD documents.
Workspaces are stored in the registry (a system file that tracks what programs and hardware are
installed). However, you can save workspaces as independent files, in order for example to use
the same working environment for different files or on different computers.
8.2. Saving the Current Working Environment as a

Workspace
Figure 62: Calibration Workspace Manager dialog box
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Working with Workspaces SPECTRA V3 - APPLICATION WIZARD
To save the current working environment as a workspace:
A On the toolbar, click the Windows Manager button to display the

Calibration Workspace Manager dialog box.
Windows Man-
ager button
B Click the New (Insert) button:
 APPLICATION WIZARD appends a new line to the list of existing
workspaces.
C In the new line, type in the name of the workspace that you want to
New (Insert)
button create, and then
D press ENTER.
 APPLICATION WIZARD prompts you to save the new workspace:
E click Yes if you really want to save the current environment as a

workspace.
Figure 63:
To replace the current working environment with a workspace stored in the list of work-
spaces, do one of the following:

B In the list of workspaces, click the workspace of interest.

Windows Man-
ager button C Click Open Workspace from the List:
 APPLICATION WIZARD rearranges the Calibration windows — and
the Print Preview window if stored in the selected workspace — the
way it has been specified in the selected workspace.
To replace an existing workspace of the list with the current working environment:

Windows Man- B In the list of existing workspaces, click the workspace that you want to
ager button
replace with the current workspace.
C Click Save Current workspace to List.
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SPECTRA V3 - APPLICATION WIZARD Working with Workspaces
To delete an existing workspace from the list:

Windows Man-
ager button B In the list of workspaces, click the workspace that you want to delete.
C Click the Delete button.

Delete button
8.3. Saving the Current Working Environment as

Default Workspace
In APPLICATION WIZARD, there is a default workspace that is used when accessing the cali-
bration — i.e. when clicking the Compute folder — from a new APPLICATION WIZARD docu-
ment. According to this workspace, APPLICATION WIZARD displays the Curve, Comparison
and Summary Calibration windows.
You can also restore this default environment anytime during the calibration:

B Click Restore Workspace from Default.
In addition, you can create your own default workspace that will be used
Windows Man- each time you will access the calibration from a new APPLICATION
ager button
WIZARD document. Here’s how:

B Click Use Current Workspace as Default:

 this workspace will be used when accessing the calibration from a new
APPLICATION WIZARD document.
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8.4. Managing Workspaces as Files
You can save the current working environment in a file. This makes it possible to obtain the
same workspace on several computers. Workspace files have the CWS extension.
To save the current working environment in a CWS file:

B Click Save Current Workspace to File:

Windows Man-
ager button
 the program displays the Choose a Calibration Workspace dialog box.
C In this dialog box, browse to the folder on which you want to create the
new file.
D Type the name of the new file in the File name text box, and then
E click Save.
To replace the current workspace with a workspace stored in a CWS file:

Windows Man- B Click Open Workspace from File:

ager button
 the program displays the Choose a Calibration Workspace dialog box.
C In this dialog box, browse to the folder containing the CWS file that
you want to open, select it, and then
D click Open.
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9. Processing of the results
The lines are now calibrated. When the measurement of the unknown is completed, this calibra-
tion is used to compute the concentrations. The data are finally stored in the results database
(Measure.MDB), and displayed and/or printed.
The parameters for these operations are set in the subsequent folders: Modules, Limits Check,
Results Formatting and Application.
9.1. Modules: computing formulas
A module is a calculation made with the concentrations: sum, ratio, product, e.g.
K   i  C i
   
module  i
K '   j  C j
or module   K 

 i  Ci    K '   j  C j 
 
i j 
j
Where K, K’, i and j are constants, and the Ci and Cj are the concentrations (calculated from
the measurement and the calibration), or possibly modules.
A module can also include another module in its formula.The modules are
defined at the Modules step.
Modules button
A Click Create to open the modules editor.
Figure 64: Modules window
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The modules are stored in a MLB file. This file must be associated to the application at the Ap-
plication step, otherwise it will not be computed. The modules must also be integrated in the
formatting at the Results Formatting step, otherwise it will not be displayed or printed.
See the MODULES documentation for more information.
9.2. Limits Check: setting concentrations ranges
When displaying or printing the results, it is possible to change the way the concentrations are
displayed or printed according to their concentration. It is thus possible to highlight when a con-
centration is outside a validity range and to warn the user.
The limits of the range are called a "Specification", and are stored in a dedicated database (usu-
ally called Specification.MDB).
The creation of a specification is performed at the Limits Check step:

Limits Check
folder A click Create to start the specification manager.
Figure 65: Specification Manager
Then, in order to use this feature, it is necessary to link the measurement to a given Specifica-
tion. This can be performed at the Application step, in the Methods tab.
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SPECTRA V3 - APPLICATION WIZARD Processing of the results
Figure 66: Specification tab
To know more about the Specifications and the display and print format, see the RESULTS
MANANGER user's manual, sections 6.3. "Defining the Limits Highlighting”
9.3. Formatting the Results
Directly from APPLICATION WIZARD, you can prepare the format of the results obtained on an
unknown and measured and evaluated by means of the current quantitative program. For that,
A click the Create button located in the Results Formatting folder;

 this creates a WZM file with the default parameters.
Results Format-
ting folder
You can directly go to the next step (see section 6 "Calibration", page 55)
or modify the existing WZM file:
A Click the Edit button (this button is available only when the WZM file
already exist).
 The program RESULTS MANAGER then starts, opening the wizard
with the same settings as those defined during edition of the standard
materials, that is:
◦ Name of the compounds;
◦ The unit in use;
◦ Number of decimal places;
◦ Order of impression.
Refer to the RESULTS MANAGER user's manual or online help to know more about this pro-
gram. The formatting is stored in a WZM file.
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9.4. Application (evaluation model)
The creation of the Application is the last operation to perform in APPLICATION WIZARD. Up to
now, the data were saved in a Draft Evaluation Model (DEVM file). Once this operation is com-
pleted, APPLICATION WIZARD creates an EVM file.
This EVM file will be used for all the measurement and evaluation operations. It links the various
elements and files together — the measurement method (MM file), the preparation, the module
(MLB file), the display and print format (WZM file) and the specification.
Additionally, it is possible to define here specific parameters for the evaluation: it is the Evalua-
tion Model.
For example, you used dry materials for your calibration, but your samples are hydrated so you
have to define the water as matrix (balance to 100 %) which is not the case for the material. Or
the dilution might be different between the standards and the unknowns (e.g. you just have
small amounts of standards because it is difficult to make the product in laboratory, but the sam-
pling in production is not a problem).
Figure 67: Evaluation model editor ApplicationSetup
To create the Application:
A Select the Application folder
Application B Click the Create button.

folder
 This automatically creates the EVM file with the default parameters.
You can then edit the evaluation model:
C Click the Edit button (it is available only when the EVM file exists).
 The Application is now complete; you now have to perform a drift
correction, if it was not done so far, in order to have an intensity
consistent with the intensities measured on the standards.
 You can now use the Application — measurement method, calibration,
results formatting, evaluation model — and measure the unknown
samples.
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10. Measuring and Evaluating Unknowns
10.1. Introduction
When saving a quantitative program, APPLICATION WIZARD stores the data in two files:
 A FCL file which only contains the calibration coefficients.

 An EVM file which contains the data necessary to perform the evaluation and links the
various files together.
The EVM file will be used for evaluating the measured data. We give here a short description of
how to measure and evaluate unknowns with SPECTRAplus. However, it is recommended to re-
fer to the dedicated manuals to get more information about the programs involved.
10.2. Measuring Unknowns
To measure an unknown:
A Start the LOADER program:
B in the SPECTRAplus LAUNCHER, click Measurement.
C On the Samples menu, click the Definition File command to load the
definition file (i.e. input mask) of your choice.
LOADER program
Note
Read the user manual of LOADER to know more about definition files.
D Click the position on which you want to define the unknowns.
E If need be, open the Sample Definition Table, with the View | Sample
Edit menu.
In this table, define the attributes of the unknowns to be measured in
the row that corresponds to the position on the sample loader. Usual-
ly, the method is referred to by the Application (EVM file);
choose the one that was developed when building the method.
F Check that the samples on the sample loader correspond to the

definitions in the Virtual Loader.
G On the LOADER toolbar, click the Send Selected Samples button to

Send Selected
Samples button send the selected samples to the measurement process.
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Measuring and Evaluating Unknowns SPECTRA V3 - APPLICATION WIZARD
 At completion of the measurement, the LOADER program puts a label

“OK” next to the measured samples
 The raw measurements are stored in SSD files.
10.3. Evaluating Unknowns
At completion of the measurement, an automatic evaluation of the data is performed and the
resulting concentrations are stored with the measured intensities in the Measure.MDB database.
You can view and print the results by means of RESULTS MANAGER in monitoring mode:
To start RESULTS MANAGER in monitoring mode, in the SPECTRAplus

LAUNCHER,
A click Results. Read the RESULTS MANAGER manual to know more.
It is also possible to perform an interactive evaluation of the results by

starting EVAL2. In the SPECTRAplus LAUNCHER,
A click EVALUATION. Read the EVAL2 manual to know more
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11. Appendix
A Updating the Compound Library
In APPLICATION WIZARD, you can maintain the library of compounds —

called Compound Library — delivered with SPECTRAplus. These com-
pounds are the ones that are proposed in the Compounds folder.
Compounds folder
In this library, you can:

◦ Create new compounds.
◦ Change existing compounds.
◦ Delete existing compounds.
To open the Compound Library:
A Start APPLICATION WIZARD.
B On the File menu, click Open Compound Library.

(There must be no method opened.)
A.1 Creating New Compounds
In APPLICATION WIZARD, you can create new compounds in the main Compound Library.
These compounds can be either:
 A single compound created from one or several elements.

 A group of compounds sharing the same radical.
 A list of the most common elements.
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Appendix SPECTRA V3 - APPLICATION WIZARD
Creating a Single Compound
Figure 68: Compound Definition from elements
To create a compound from single elements:
A Click New to display the New Compound(s) dialog box (Figure 68).
B Click Single Compound.
C In the Single compound formula field, type in the compound

formula.
D In the Single compound chemical name field, type in the chemical

name of the compound to create.
E Click OK.
Creating a Group of Compounds Sharing the Same Radical
Figure 69: Compound Definition from a radical
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SPECTRA V3 - APPLICATION WIZARD Appendix
To create a group of compounds sharing the same radical:
B Click Family from radical.
C Under Generated names, click Formula option to generate

compounds which will appear through their chemical formula in the
list of compounds
— or —
click Chemical name to generate compounds which will appear
through their chemical name in the list of compounds.
D In the Radical formula for family field, type in the radical shared by the
compounds to create, and then in the Chemical name for radical, type
in its chemical name.
E In the Valency list, select a valency,
F click OK.
Appending the Most Common Elements to the Compound List
Figure 70: New Compound(s) dialog box
To generate the most common elements and append them to the Compound list:
B Click Most common elements.
C Under Generated names, click Formula option to generate

compounds which will appear through their chemical formula in the
list of compounds
— or —
click Chemical name to generate compounds which will appear
through their chemical name in the list of compounds.
D Click OK.
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Changing the Attributes of a Compound
Each compound of the Main Compound Library is given with following attributes:
 Key element making up the compound (i.e. the one that will be measured by XRF), if the
compound is made of several elements.
 Density of the compound.
 Pyrolytical decomposition.
 Comments.
By default, these attributes are empty for newly created compounds. In this case, you must en-
ter them. To enter attributes of a compound:
A In the Current list, click the compound you want to change.
B In the Chemical Formula field,type in a chemical formula.
C Under Auxiliary data, in the Key element list, select a key element, and then in the Densi-
ty field, type in a density.
D Under Pyrolytical Decomposition, type in the name of the products of a pyrolytical

decomposition as well as the loss in %.
E Check the Always show in list box if you want the compound to appear in the Special
Compounds list; this only concerns the single elements and simple oxides, as the other
compounds are always in the Special Compounds list.
A.2 Deleting Compounds
Figure 71: Delete Compound(s) dialog box
To delete a single compound:
A In the Compound list, click the compound you want to delete.
B click Delete to display the Delete Compound(s) dialog box (Figure

71).
C click Delete Current:
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 APPLICATION WIZARD repeats the name of the compound to delete

in gray.
D Click OK.
To delete a group of compounds sharing the same key element:
A In the Compound list, click any compound of a group of compounds

that you want to delete.
B Click Delete to display the Delete Compound(s) dialog box (figure A-

4).
C Click Delete all with key:

 APPLICATION WIZARD repeats the key of the group of compounds
to delete in gray.
D Click OK
In APPLICATION WIZARD, you can delete a family of compounds, like

the oxide family or the sulfate family:
To delete a family of compounds:
A In the Compound list, click any compound of a group of compounds

that you want to delete.
B Click Delete to display the Delete Compound(s) dialog box (figure A-

4).
C Click Delete family:

 APPLICATION WIZARD repeats the family name in gray.
D Click OK.
B Text Editor Implemented in APPLICATION WIZARD
B.1 Using the Toolbar
Figure 72:
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Table 28
Button Description
Changes the font of the selected text and numbers.
Changes the size of the selected text and numbers. The sizes availa-
ble depend on the printer and the selected font.
Formats the selected text and numbers as bold. If you click the button
again, the formatting is removed.
Formats the selected text and numbers as italic. If you click the button
Underlines the selected text and numbers. If you click the button
Aligns selected text at the right indent or right margin.
Centers selected text.
Aligns or justifies text at the left and right paragraph indents.
Indents the selected paragraph to the next tab stop.
Indents the selected paragraph to the previous tab stop.
"Hangs" text after the first line and indents the hanging part of the par-
agraph to the next tab stop.
B.2 Setting Tabs
Figure 73:
To indent a paragraph
A Drag the First-Line Marker to indent the first line of the paragraph
— or —
drag the Second-Line Marker on the ruler to indent the hanging part of the paragraph
“hanging” to the first line.
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The implemented APPLICATION WIZARD editor supports left, right and center tab stops:
 The left tab stop begins the text following a tab character at the next tab stop.
To create a left tab stop, click the left mouse button at the specified location on the ruler:
the editor displays the Left Tab Stop symbol on the ruler.
 The right tab stop aligns the text at the current tab stop such that the text ends at the tab
marker.
To create a right tab stop, click the right mouse button at the specified location on the ruler:
the editor displays the Right Tab Stop symbol on the ruler.
 The center tab stop centers the text at the current tab stop.
To create a center tab stop, hold down the SHIFT key, and
click the left mouse button at the specified location on the ruler:
the editor displays the Center Tab Stop symbol on the ruler.
A To move a tab stop, simply drag it to the location of your choice on the ruler.
A To clear a tab stop position, click at the desired tab marker.
B.3 Editing Text
Like in other Windows editors, you can copy, cut and paste selected text to or from the Clip-
board.
Table 29
To Press Click
Copy selected text to the Clipboard CTRL+C Edit / Copy
Cut selected text to the Clipboard CTRL+X Edit / Cut
Paste text from the Clipboard CTRL+V Edit / Paste
B.4 Locating a String of Characters
In the APPLICATION WIZARD editor, you can locate a string of characters in the current text.
The editor will search for the first instance of the given character string.
To display the Search String Parameters:
A Press F5.
B In the Locate field, type in the string to locate.
C If you want the search to take place from the beginning of the file, click From Beginning of
File.
D If you want the search to be in the forward direction, click Forward

— or —
click Backward for searching in the backward direction.
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E If you want to force a non-case sensitive search, click to clear the Case Sensitive check
box.
F Click OK.
G To search forward during the Search process, press the CTRL+F key.
H To search backward, press the CTRL+SHIFT+F key.
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12. Index
sorting the............................................................ 25
Compounds
A changing their attributes .................................... 120
creating in the Calibration database .................. 117
Absolute regression weighting ............................ 72 defining a material from ....................................... 22
Accessing description of pyrolitical decomposition ............. 120
a page in Print Preview ..................................... 101 displaying calibration for ...................................... 63
Additive Concentrations
selecting a ..................................................... 38, 39 choosing a unit for displaying ........................ 28, 68
Alphas window .................................... 80–84, 80–84 copy and paste onto the ApplicationWizard
setting the calibration coeffficients from .............. 74 worksheet ........ Fehler! Ungültige Textmarke in
Application .......................................................... 114 einem Eintrag auf der Seite 33
APPLICATION WIZARD document entering ............................................................... 26
navigating throughout ............................................ 9 guidelines for entering ................ Fehler! Ungültige
ApplicationWizard document Textmarke in einem Eintrag auf der Seite 27
managing ............................................................ 11 Contaminant
Area density defining ................................................................ 41
specifying the ...................................................... 40 Copying
calibration chart ................................................... 67
items of the Compare window ............................. 96
list of calibration results to the Clipboard ............. 91
B the summary to the Clipboard ............................. 98
Correcting
Blank sample for overlaps.......................................................... 76
setting a .............................................................. 42 Creating
ApplicationWizard documents ............................. 11
compounds in the Calibration database ............ 117
C contaminant ......................................................... 41
material groups.................................................... 15
Calibration materials .............................................................. 19
comparing the line position between SSD and line prepared standards ....................................... 45–47
library .............................................................. 60 standard materials ............................................... 26
Calibration chart.............................................. 66–68 Curve window .................................................. 66–71
copying the .......................................................... 67
customizing the symbols of ................................. 70
saving into a graphics file .................................... 67 D
zooming in ........................................................... 70
Calibration method Deactivating
defining ............................................................... 55 std samples from the prepared standards list ...... 49
Calibration toolbox ............................................... 61 Default calibration ........................................... 98–99
setting the offset from.......................................... 74 Defining
setting the regression weighting from .................. 72 calibration method ............................................... 55
Chart (calibration) ................................................. 66 contaminant ......................................................... 41
choosing a concentration unit.............................. 68 material from compounds .................................... 22
customizing the symbols of ................................. 70 material from elements ........................................ 20
zooming in ........................................................... 70 Deleting
Checking material groups.................................................... 16
the line position between SSD and line library materials .............................................................. 19
during calibration ............................................. 60 prepared standards from the std samples list ...... 49
Closing standard materials ............................................... 31
Print Preview ..................................................... 101 Determining
Columns matrix correction term .................................... 71, 80
selecting in Prepared Samples window............... 90 DEVM file ........................................................ 11, 114
Compare window ............................................ 94–96 Disabling
Comparing Inaccurate standards ..................................... 68, 88
calibrations .......................................................... 94 prepared standards from the calibration .. 57, 68, 88
the line position between SSD and line library .... 60 Trace standards ............................................ 68, 88
Compound library ................................................. 10 Displaying
Compound Library calibration results for each standard .................... 87
managing the ...... Fehler! Ungültige Textmarke in
einem Eintrag auf der Seite 117
Compound list
changing the compounds’ order .......................... 25
removing a compound from ................................ 24
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Index SPECTRA V3 - APPLICATION WIZARD
Material list
E selecting the columns of ................................ 17, 24
Material Specific Lines Only
Elements meaning of this command ................................... 63
defining a material from ....................................... 20 Matrix correction term .................................... 71, 80
displaying calibration for ...................................... 63 Measuring
Error (measurement ~).......................................... 92 prepared standards ....................................... 51–53
Evaluation model ................................................ 114 Method
EVM file ................................................................ 114 fixed alphas ......................................................... 82
for measuring prepared standards ...................... 51
of internal ratio..................................................... 84
F of preparation ...................................................... 37
of regression weighting........................................ 72
File variable alphas .................................................... 81
.devm .................................................................. 11 Method Wizard
.mm ..................................................................... 51 launching from ApplicationWizard ....................... 51
.ssd ............................................20, 50, 53, 55, 116 MM files .................................................................. 51
.wzm .................................................................. 113 Modify a material ................................................... 20
DEVM ................................................................ 114
EVM .................................................................. 114
Fixed alphas .......................................................... 82 N
Foils
defining ............................................................... 43 Navigating
Format throughout an APPLICATIONWIZARD document . 9
defining the results format in ApplicationWizard 113
O
G
Offset ...................................................................... 74
Getting Online help ............................................................. 13
assistance while you work ................................... 13 Order
Guidelines of compounds in the Compound list .................... 25
for entering conc. of std materials ............... Fehler! Overlaps
Ungültige Textmarke in einem Eintrag auf der correcting for ................................................. 76–79
Seite 27
P
I
Page Setup dialog box ........................................ 102
Inaccurate Password ................................................................. 8
disabling standards ....................................... 68, 88 Pasting
how to set a concentration as.............................. 30 cells onto the ApplicationWizard worksheet Fehler!
Internal ratio .................................................... 84–86 Ungültige Textmarke in einem Eintrag auf der
Internal Standard window .............................. 85–86 Seite 33
Poisson (statistic) ................................................. 92
Preparation
L defining the .......... Fehler! Ungültige Textmarke in
einem Eintrag auf der Seite 35
Line Overlapping window ............................... 76–79 Prepared standards
Line Position Checking ........................................ 60 copying calibration results to the Clipboard ......... 91
creating automatically .......................................... 47
creating separately .............................................. 45
deactivating ......................................................... 49
M deleting ................................................................ 49
displaying all prepared standards ........................ 49
Managing importing in the list of prepared standards........... 59
ApplicationWizard documents ............................. 11 measuring...................................................... 51–53
Material saving results into a graphics file......................... 91
creating a new ..................................................... 19 selecting for calibration .................................. 55–58
defining from compounds .................................... 22 Print Preview
defining from elements ........................................ 20 accessing a page in ........................................... 101
deleting ............................................................... 19 closing ............................................................... 101
modify ................................................................. 20 printing ApplicationWizard documents .............. 104
Material group zooming ............................................................. 102
creating a new ..................................................... 15 Printing
deleting ............................................................... 16
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SPECTRA V3 - APPLICATION WIZARD Index
ApplicationWizard documents ........................... 104 choosing the spectral lines to be measured ........ 51
Pyrolitical decomposition only use specific lines during calibration ............. 63
description of ..................................................... 120 selecting the line to be calibrated ........................ 63
SpectraLauncher ..................................................... 8
SSD files ............................................. 20, 53, 55, 116
Q Standard
prepared ~ ........................................................... 45
Standard materials
Quadratic term....................................................... 75
creating................................................................ 26
QueryRes
guidelines for entering concentrations of ..... Fehler!
launching directly from ApplicationWizard ......... 113
Ungültige Textmarke in einem Eintrag auf der
Seite 27
inaccurate concentrations.................................... 30
R using special compounds .................................... 34
Standard sample ................................................... 45
Recognizing Standards window ........................................... 87–91
lines having a default calibration ......................... 99 Statistic (scattering of the results) ...................... 92
Regression weighting Statistical regression weighting .......................... 72
selecting the method of ....................................... 72 Summary
Relative regression weighting ............................. 72 copying to the Clipboard ...................................... 98
Results displaying the Summary window ......................... 97
copying to the Clipboard ..................................... 91 saving as a RTF file ............................................. 98
saving into a graphics file .................................... 91 saving as a text file .............................................. 98
Results (calibration)
displaying for each standard ............................... 87
Results mapping T
defining directly from ApplicationWizard ........... 113
Toggling
between net and gross intensities ....................... 61
S calib. windows from Calib. toolbox ................ 61–62
Trace
Sample disabling standards ....................................... 68, 88
standard .............................................................. 45 entering concentrations as .................................. 29
Saving
a standard material in the database .................... 33
calibration chart into a graphics file ..................... 67 U
calibration results into a graphics file .................. 91
summary as a text or RTF file ............................. 98
Unit
Scattering of the results ....................................... 92
choosing the unit of concentrations ............... 28, 68
Secondary Calibration windows
User name ................................................................ 8
toggling from Calibration toolbox ................... 61–62
Selecting
columns in Prepared Samples window ............... 90
columns of Material list .................................. 17, 24 V
preparation methods ........................................... 37
regression weighting method .............................. 72 Validation interval
Setting for the use of the Variable Alphas method.... 30, 57,
a calibration as current ........................................ 95 69, 82
offset ................................................................... 74 Variable alphas ...................................................... 81
quadratic term ..................................................... 75 validation interval ............................... 30, 57, 69, 82
slope ................................................................... 74
Setting up
Printout page ..................................................... 102 W
Setup mode............................................................ 10
Size
Workspaces ................................................... 107–10
correcting for the size of std samples .................. 40
WZM files.............................................................. 113
Slope ...................................................................... 74
Sorting
the Compound list ............................................... 25
Special compounds .............................................. 23 Z
calibrating .......................................................... 100
in standard materials ........................................... 34 Zooming
Specific line in calibration chart ............................................... 70
only use specific lines during calibration ............. 63 in Print Preview ................................................. 102
Specification ........................................................ 112
Spectral line
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METHOD WIZARD
Contents
1. Getting Started ...................................................................................... 3

1.1. What is METHOD WIZARD for?..................................................................... 3
1.2. Starting METHOD WIZARD ............................................................................ 4
1.3. Backup Options ............................................................................................. 5
2. Defining a Measurement Method based on a material ...................... 7

2.1. Set of Lines Proposed by the Program ........................................................ 7
2.2. Editing a Method ............................................................................................ 8
2.2.1. Presentation of the User Interface................................................... 8
2.2.2. Summary Tab.................................................................................. 9
2.2.3. Parameters Tab .............................................................................. 9
2.2.4. Line Selection Tab ........................................................................ 12
2.2.5. Drift Correction Tab ....................................................................... 14
2.2.6. Line Parameters Tab ..................................................................... 16
2.2.7. Measurement Order Tab ............................................................... 20
3. Setting the Line Parameters .............................................................. 22

3.1. Setting the Mode and Measurement Time ................................................. 22
3.1.1. Theoretical Background ................................................................ 22
3.1.2. Setting the Peak Measurement ..................................................... 23
3.1.3. Setting the Peak CSE control mode .............................................. 25
3.1.4. Setting the Background Measurement/Evaluation ........................ 26
3.1.5. Setting the Background Measurement Time Control ..................... 26
3.1.6. Setting Common Backgrounds for Several Lines .......................... 27
3.1.7. Truth table to deal with the Mode/Mesaurement Time dialog box . 31
3.1.8. Automatic Excitation Control ......................................................... 32
3.2. Managing Lines in METHOD WIZARD ........................................................ 32
3.2.1. Dealing with the Line Properties.................................................... 32
3.2.2. Setting the Measurement parameters of a Spectral Line .............. 34
3.2.3. Creating a New Line ...................................................................... 36
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Contents SPECTRA V3 - METHOD WIZARD
3.2.4. Deleting a Line............................................................................... 37

3.3. Optimizing the 2-Theta Scan of a Spectral Line......................................... 38
3.3.1. Importing a SSD File in METHOD WIZARD .................................. 38
3.3.2. Performing an Immediate Measurement of a 2-Theta Scan .......... 42
3.3.3. Graphic Options............................................................................. 43
3.3.4. Computing the Background Intensity ............................................. 45
3.3.5. Defining Directly the Weight Coefficients Used for Computing the
Background ................................................................................... 47
3.3.6. Importing Background Positions from Another Line....................... 48
3.3.7. Adjusting the Line Position ............................................................ 50
3.4. Performing an Immediate Pulse Height Analysis ...................................... 52
3.5. LibManager ................................................................................................... 55
3.5.1. Starting LibManager in METHOD WIZARD ................................... 55
3.5.2. Viewing the Data ........................................................................... 55
3.5.3. Database Maintenance .................................................................. 58
4. Appendix ............................................................................................. 61

A Determination of the Default Set of Lines .................................................. 61
5. Index .................................................................................................... 63
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1. Getting Started
1.1. What is METHOD WIZARD for?
Figure 1: METHOD WIZARD screen
METHOD WIZARD is designed for two purposes:
 the maintenance of the line library (SX-LineLibrary.FLL1);.

 the edition of the measurement methods (MM files).
Until SPECTRAplus V1.7, these tasks where performed with two programs: MEASPARAMETERS
and MEASMETHODS. METHOD WIZARD replaces both programs.
METHOD WIZARD is usually launched by APPLICATION WIZARD. It is fully integrated in
APPLICATION WIZARD, which makes the creation of an analytical method particularly easy:
METHOD WIZARD analyses the composition of the standards declared in the material, and
proposes a set of lines that takes into account the estimated intensities and overlaps. The user
is free to accept it or to modify this choice.
1
the name of the line library is usually S8-LineLibrary.FLL for a S8; by default, the line library is in the directo-
ry C:\SPECplus\Libraries\
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Getting Started SPECTRA V3 - METHOD WIZARD
1.2. Starting METHOD WIZARD
METHOD WIZARD can be launched in two ways:
 as part of APPLICATION WIZARD

 from the LAUNCHER as individual program.
Both options will be described.
Starting from APPLICATION WIZARD
Figure 2: Launching METHOD WIZARD from APPLICATION WIZARD
METHOD WIZARD is normally launched from APPLICATION WIZARD:
To start the program at the METHOD WIZARD step,
A click the Create a new method button.
METHOD WIZARD
step In this case, METHOD WIZARD is fully integrated in APPLICATION
WIZARD, including the menus: the File, Edit, View and Help menus at
the top of the APPLICATION WIZARD window are those of METHOD
WIZARD.
Mind that in this case, going to another step of APPLICATION WIZARD

will close METHOD WIZARD.
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SPECTRA V3 - METHOD WIZARD Getting Started
Figure 3: METHOD WIZARD integrated in APPLICATION WIZARD
It can also be launched in "standalone" mode from SPECTRAplus

LAUNCHER:
A click the Tools button;

Tools button
B in the list that appears, select Method Wizard.
1.3. Backup Options
You can choose to create or not backup files of the file you work on.
A Click Backup options… in the Options menu to display the Backup Options dialog box.
Figure 4: Defining the Backup options
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Getting Started SPECTRA V3 - METHOD WIZARD
B Select one option among the following ones:
 Do not create backup files: no backup file of the current file is created;
 Create single backup in same directory as original file: a backup file of the current file is
created. Each time you save the file, the corresponding backup file is also saved. This file is
stored in the same directory as the original file and has the same name but a ~ is added to
the file extension.
 Create multiple backups in same directory as original file: a new backup file of the
current file is created each time you save it. You have thus multiple backup files and can
easily retrieve the file as it was at a given moment. These backup files are stored in the
same directory as the original file.
 Create backups in: multiple backup files are created in a given directory (different from the
original file directory). Click the Browse button on the right to select the directory of your
choice.
 Add to archive: the backup file created is stored in an archive file (zip file) in a given
directory. Click the Browse button on the right to select the directory of your choice.
If you want the backup files to be hidden, check the Set hidden attribute for backup files box.
6 DOC-M80-EXX109 V1 — 11-2013
2. Defining a Measurement Method based
on a material
As defining a measurement method (MM file) is part of setting up an analytical method,
METHOD WIZARD is launched from the APPLICATION WIZARD tree.
METHOD WIZARD checks the data stored in the database (FLUO.mdb) for a dedicated mate-
rial. According to these data (concentration range, compounds) METHOD WIZARD proposes
the more suitable lines and measuring parameters (time, peak, background, counting statistics)
for each element. You are free to use or not use them.
2.1. Set of Lines Proposed by the Program
Figure 5: Report displayed by METHOD WIZARD after analysis of the materials, with a proposition of a set of lines
The first window displays the set of lines proposed by the software. (The algorithm selects the
lines that have the best signal/noise ratio (see Appendix A). Six columns sum up their main
characteristics:
 Z: atomic number of the element;

 Line name;
 Comment (added as material specific line);
 Reference sample(s) used for the drift correction;
 Reference line used for the drift correction;
 Type of drift correction: global or specific.
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Defining a Measurement Method based on a material SPECTRA V3 - METHOD WIZARD
You can click the Information icons to have details about the calculation:
average net intensity, overlaps and possible problems (e.g. saturation of
Information icons the detector).
2.2. Editing a Method
2.2.1. Presentation of the User Interface
Figure 6: Simple edition mode window
The top of the window displays some parameters of the method: name of the material, number
of elements evaluated by a measurement, number of measured lines, and estimated measure-
ment time.
The parameters that can be set are grouped in tabs:
 Summary tab;
 Parameters tab;
 Line Selection tab;
 Drift Correction tab;
 Line Parameters tab;
 Measurement Order tab.
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SPECTRA V3 - METHOD WIZARD Defining a Measurement Method based on a material
2.2.2. Summary Tab
This tab contains a sum up of the measurement method.
You can click the Information icons to have details about the calculation:
Information icons average net intensity, overlaps and possible problems (e.g. saturation of
the detector).
Figure 7: Summary tab
2.2.3. Parameters Tab
Figure 8: Parameters tab
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In this tab are defined the global parameters used for the measurement:
 Spectrometer mode: as the measurements can be performed in different spectrometer

modes, it is possible to switch between Vacuum, Vacuum with seal, Helium or Atmospheric
Helium. The instrument default parameters when opening the window for the first time are
based on the installed configuration and are read out of the SX configuration file. If a mode is
not available in the spectrometer configuration, the selection will be inactive.
◦ Vacuum: best for the intensity (less absorption); the sample must have a good
mechanical resistance, it must never be used on liquid or loose powder samples;
◦ Vacuum with seal: a window protects the analysis part of the spectrometer (diffraction
crystals and detectors), when the resistance of the sample is doubtful;
Figure 9: Instrument status when using the vacuum with seal mode
◦ Helium: low pressure helium and protecting window; the helium pressure prevents the
failure or spilling of the sample, but it absorbs low energy photons;
◦ Atmospheric helium: the helium under atmospheric pressure prevents volatile samples to
boil.
 Sample rotation: it is recommended to use sample rotation, due to possible heterogeneity of

both sample and x-ray incident beam;
 Collimator mask: mask diameter limiting the incident beam.
The Lines parameters area shows the default parameters used for the Max, Min and Trace
lines. These parameters determine the measurement mode and time, and are used in the
“Mode/Measurement Time” dialog box (Line parameters tab).
A Click the Modify button to open the Default Parameters for a kind of Lines dialog box and
B change these parameters.
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Figure 10:
The dialog box is made of different areas described at the section 3.1 “Setting the Mode and
Measurement Time”, page 22
Modify the parameters you need to change, and then:
 if you want to set the newly defined parameters as the default ones for the new lines,
A click the Set Default button;
 if you want to update the existing lines with the newly defined parameters,
A click the Update existing lines button.
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2.2.4. Line Selection Tab
This is where you can select which line(s) you want to measure for each element. The software
proposes a set of lines based on a simulation of intensities of the standards.
This tab shows a periodic table. The elements that are measured are in white, the others are in
gray.
Figure 11: Lines selection tab
To measure an element
A Click it
To remove an element from the measurement:
A right-click it, and
B select DeActivate in the drop-down list that appears,.

At the bottom, you can select the check boxes that are of interest for the given method. The
benefits of each option are discussed in the following table:
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Table 1
Check Box Description
Compton line(s) The software computes the theoretical intensities of the Compton lines
for the characteristic lines of the X-ray tube anode. If they are additionally
measured, the ratio between the measured and the theoretical value is
another indicator for the quality of the analysis. This indicator is best for
light matrices because the Compton scattering is strong in those cases. It
can, for instance, validate the hypothesis on the nature of a solvent when
the latter is unknown.
Rayleigh line(s) Similarly to the Compton lines, it is possible for the software to compute
the theoretical intensities of Rayleigh lines. The corresponding indicator
is best for heavy matrices because the Rayleigh scattering is strong for
such matrices.
Changing the selected lines
A Click an element to change the line;

 this displays the “Line Selection” dialog box.
Figure 12: Selecting the measured lines
The lines that are measured with the measurement method are displayed in the Lines to be
Measured text box (top). The other lines of the line library are displayed in the Lines available
in the library text box (bottom).
To remove a line from the list of lines that are measured:
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A select the line(s) to be removed in the Lines to be measured list;
B click Remove.
To add a line from the list of lines that are measured:
A select the line(s) in the Lines available in the library list;
B then, you can either:

◦ insert the line as it is in the current method, the line keeps its name and is locked:
click the Insert and Lock button.
◦ insert a copy of the line, the line is renamed and not protected. If it is a line from the
default line library, its name is added the name of the current method as an extension
and it is directly inserted into the method. If the line is specific to a method, you are
proposed to rename it with the name of the current method as an extension.
Nevertheless you can change it before inserting the line into the method. In any case,
click the Insert Copy button
2.2.5. Drift Correction Tab
This tab shows the drift correction data.
Table 2
Column name Description
Z Atomic number of the element
Line Name Name of the spectral line, i.e. first part of the name (before the slash)
Comments Extension of the name; i.e. second part of the name of the line (after the
slash)
Ref Samples Sample that is measured to correct the drift of the line
Ref Line Line that is measured to correct the drift of the line; it can be the line it-
self, a line with the same name but another extension, or another line that
is close in energy having the same PHA window measurement parame-
ters.
Drift Correction “Global” when there is a measurement method made to measure the
reference sample2, “Specific” otherwise.
2
These methods are in the C:\SPECplus\Libraries\MeasMethods\Recalibration\ folder; they have the name of
the sample plus a suffix describing the measurement conditions, e.g. SX-RECAL-SQ1-Vac34.mm is used to measure
the SX-RECAL-SQ1 reference sample under vacuum with a 34 mm mask
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Figure 13:
To define a new reference sample,
A type its name in the New reference sample text box and
B click Add.
To see the intensities of the drift measurements,
C click Detail.
If the Drift correction label is “Global”, it means the line is part of the global drift correction pro-
cedure. Any time you run the reference sample an entry into the line library is produced.
If the Drift correction label is “Specific”, it means the line is out of the global conditions. There-
fore you are not able to rely on the global drift correction measurement. You will have to perform
a drift correction specific to this method and its specific lines.
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2.2.6. Line Parameters Tab
In this tab are defined the lines parameters used for the measurement. Here is a global descrip-
tion of the tab. See section 3 for a detailed description.
Figure 14: Line parameters tab
The lines selected in the “Line Selection” dialog box are displayed at the top left.
The column Opt indicates if the line is optimized or not: Y for yes and N for no. Optimized
means the peak position has been adapted and differs from the theoretical stored one.
The column Bkg indicates the number of backgrounds defined for the line.
The selected line is showed in the graphical display.
You can either view the Scan or the Pha. In order to switch between both
options
A click the ScanPha button (or PhaScan button if it’s the Pha which
Scan-Pha button
is currently displayed).
Then you have different areas described below:
Parameters for:
Gives the spectrometer parameters used to measure the selected line: Generator Voltage, Tube
current, Primary filter, Collimator, Crystal, Detector, Discriminator (see section 3.2.3). It also in-
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dicates if the line is protected or not. In the case it is protected, the U button is enabled and you
can click it to unprotect the line.
Time and Statistics:
gives information about some measurement parameters defined in the “Mode/Measurement

Time” dialog box (see section 3.1.2.)
Database or Files samples information:
this area provides information (concentration range, peak and background measuring time,
maximum measuring time, calculated LLD) about the standards defined in APPLICATION
WIZARD (Sel is for the selected sample). If the standards have been measured the area is
named Files samples information. Otherwise it is named Database samples information (in
this case some values (for example the LLD) cannot be computed).
 A warning icon appears if the computed LLD is the same as or higher

than the LLD selected in the “Mode/measurement Time” dialog box
Warning icon (LLD given in the Time and statistics area).
 A sun icon appears if the peak measuring time is higher than Tmax.
Sun icon  You can click the Information button to have details: selected count-
ing statistical error 3 sigma, computed counting statistical error 3 sig-
ma, selected lower limit of detection, computed concentration variation
Information due to counting statistical error and computed lower limit of detection.
button
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Influence of background variation
When you overlay several scans, the influence of the background variation is computed as fol-
lows:
Bkg max  Bkg min

Influence  % 
Intensity average
in which:
◦ Bkgmax and Bkgmin are respectively the maximum and minimum background intensities
◦ Intensityaverage is the average peak intensity (of all the overlaid scans).
This value is interesting if you have scans for samples covering the whole concentration range
of the samples to be measured. If the influence of the background variation is low, it means the
background is about the same for all the samples or/and you have a high signal/noise ratio.
Therefore, in both cases, you might take the same background for all the samples.
200
150
100 120
80
30 40 50 60
KCps
20
10
0
83 84 85 86 87 88
Figure 15: Example of low background variation.
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400
300
200
KCp
100
_
8
60
40
20
10
24 24,2 24,4 24,6 24,8 25 25,2 25,4 25,6 25,8 26 26,2 26,4 26,6 26,8 27
Figure 16: Example of high background variation.
You can click the Information button to have details: selected counting
statistical error 3 sigma, background variation, selected lower limit of de-
Information tection, computed concentration background variation:
button
Background for time optimization
This area is linked with the Peak CSE control mode of the “Mode/Measurement time” dialog box
(see section 3.1.3).
Figure 17: Background measurement mode area.
It indicates the mode chosen for the time optimization: Peak-average bkg. or Peak-measured
bkg.
The background value is displayed in the lower field box. It corresponds either to:
 the current graphically defined background if the Sel. option is selected;

— or —
 the measured average value if the Avg. option is selected.
To store the background value and use it for all the samples measured with the selected line,
A click the Store button.

 The value appears in the Stored field box.
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Peak
The Peak area gives information about the peak and background(s) position.
Figure 18:
The 2θ positions appear in the corresponding fields and can be modified adjusting the positions
in the graphical view or typing directly a value (see sections 3.3.4. to 3.3.6.).
2.2.7. Measurement Order Tab
In this tab, you can choose in which order you want the lines to be measured.
Figure 19: Measurement Order tab
A Click the option corresponding to the measurement order of your choice:
 High energy lines first if you want the high energy lines to be measured first;
 Low energy lines first if you want the low energy lines to be measured first (the
measurement will be longer in this case);
 Custom if you want to set a specific measurement order (see below)
The order can be important when the sensitivity of the elements changes with time (chemical
reaction, volatile products, adsorption on the polymer film, degassing of the sample etc.).
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Customizing the measurement order
If you only click Custom, the lines are by default measured in the same order as they are listed.
To modify the measurement order,
A choose one of the listed line and

Move up button
B click the Move Up button if you want it to be measured higher in the
list
— or —
Move Down button click the Move Down button if you want it to be measured lower in the
list.
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3. Setting the Line Parameters
3.1. Setting the Mode and Measurement Time
For this
A click the Mode Time button to open the “Mode/Measurement time” di-
Mode Time button
alog box
Figure 20: Mode/Measurement Time dialog box
3.1.1. Theoretical Background
There are two measurement modes:
 Fixed positions mode: intensities are measured at defined 2positions, normally one at the
peak maximum and two positions-only one point is measured for the summit of the peak, at
the 2 position of the line, and one per background position;
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SPECTRA V3 - METHOD WIZARD Setting the Line Parameters
 Scan mode: a continuous scan is made around the 2 position of the line; the gross height is
computed with a parabola fit with the points around the position of the line; the continuous
curved background is determined with parabola arcs tangent to the graph whose curvature is
fixed according to the average background level.
There is a number of advantages of the scan mode compared with peak and background meas-
urements performed at fixed positions:
 the scan method is absolutely universal for any kind of samples;

 it allows to check the data graphically, which helps to solve difficult analytical problems (e.g.
line overlaps);
 it automatically corrects a possible 2 shift;
 the height is determined with several points, it is thus statistically better.
There is one major advantage to the fixed position mode: as it measures only a few points (usu-
ally 2 or 3), for a given measuring time of the peak, the measuring time of each point is much
bigger, so the statistical error is lower.
3.1.2. Setting the Peak Measurement
Figure 21:
You can:
 Measure peaks at fixed positions: select the Fixed option.

 Run scan measurements: select the Scan option.
 Both measure peaks at fixed positions and run scan measurements. It can be helpful when
measuring standardless and calibrated lines in a method.
To do so, select the Peak + scan option.
Measuring peaks at fixed positions

You can select the parameters given in the three areas below to optimize the measurement.
Figure 22:
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Setting the Line Parameters SPECTRA V3 - METHOD WIZARD
You can optimize the measuring time in order to get analytical results with an error (CSE) lower
than a given limit (in this case the error is computed from the statistical error on counting values
only, and for 3 sigma). You can also choose a Limit of detection. The potential danger to have
an extremely long lasting measuring time is avoided by means of the Maximum Time selection.
To Do this
Optimize the measuring time so that the ana-
lytical accuracy due to the relative statistical A Click the appropriate button
— or —
error is lower than 0.1%, 0.3% 1% or a given
click the % button, and type in a value
value. For no CSE, choose Off.
Notice that if the time required for reaching this
condition is greater than the maximum time set
under Maximum Time, then:
Measuring time = Maximum time
Set the limit of detection to either 100ppm,
10ppm, 3ppm, 1ppm or a given value. A Click the appropriate button
— or —
For no limit of detection, choose Off. click the ppm button, and type in a value
Set the maximum measurement time to either
300s, 100s or 30s or a given value. A Click the appropriate button
— or —
click the s button, and type in a value
Running scan measurements
You only have to set a measuring time in the Fixed time area (see Measuring peaks at fixed
positions).
Computing the counting time
When the aim is to reach a given statistical accuracy x (x = 0.001 for 0.1 %), this means that we
want an accuracy x on the net height. If P is the count rate (in kCps) at the top of the peak, and
B the one at the background position (assuming only one background measurement), then, as
the net height I is
I=P-B
we want I = x, i.e.:
x
P  B 
2
P is computed from the cumulated counts number NP and the counting time TP (on which the
error is supposed negligible):
NP N P
P  P 
TP TP
the statistical law of Poisson writes
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N P  3    3  N P  3  P  TP
(therefore the "3 sigma" in the area title) where
P x
P  3   .
TP 2
In the same way, we get
B x
B  3  
TB 2
To determine TP and TB, the program performs a first measurement during two seconds, and
thus gets a first estimation of P and B. With these values, it computes the counting times:
36  Pestimated 36  Bestimated
TP  and TB 
x2 x2
these values are rounded to a multiple of two seconds (because the rotation speed of the sam-
ples is one revolution in two seconds).
3.1.3. Setting the Peak CSE control mode
When the peak measurements are performed at fixed positions and when a maximum CSE val-
ue is set (0.1%, 0.3% 1% or a given value), the measuring time can be optimized.
Figure 23:
There exist two options for the Peak CSE control:
 Peak-average bkg.
The measuring time is optimized using the background measured and stored for an imported
sample scan. It is considered that the background is the same for all the samples.
This method is most of the time preferable, notably if the samples to be measured have
similar compositions or if the signal/noise ratio is high (typically when the Influence of
background variation percentage is low).
In the case no sample scan is imported, no background can be defined so the background
value is set to zero for the optimization.
This option is selected by default if the peak is measured running a scan or if the peak
measurement and background measurement time control are fixed or if no scan has been
imported.
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 Peak-measured bkg.
Two measurements are carried on: first to estimate and then to optimize the measuring time.
As a consequence the measurement time is longer.
This method has generally to be used if there is a low signal/noise ratio (typically when
Influence of background variation percentage is high). It is to be avoided in the case of short
measurement times.
This option can only be used if the Background measurement time control is Fixed and if
there is a background position defined.
3.1.4. Setting the Background Measurement/Evaluation
The background measurement is linked to the peak measurement set previously:
 If you measure peaks at fixed position, the Fixed position button will be selected by default
and the background measured at fixed position.
 If you measure peaks by running a scan measurement, the Scan button will be selected by
default and the background measured running a scan.
 If you measure peaks using both fixed positions and scan, you can select either a fixed
position or a scan measurement for the background.
3.1.5. Setting the Background Measurement Time Control
If the peak is measured running a scan there is no background measurement time control to set.
When the peak measurements are performed at fixed positions and when Off is selected for the
CSE, the peak measuring time is fixed. This measuring time is set in the Fixed time area -
which replaces the Maximum Time area (see section 3.1.2 “Setting the Peak Measurement”,
page 23
Consequently the measuring time is also fixed for the background measurement: the Fixed op-
tion is selected by default . You can then either select:
 Total bkg. Time = peak time: the background measuring time is the same as the peak one.
 Each background point = time s: you set a measuring time for each background point.
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When the peak measurements are performed at fixed positions and when a value for the CSE is
set, you can either select:
 Optimized: the background measurement time is optimized taking into account the CSE
value set for the peak;
 Fixed: the background measurement time is fixed and has the value entered in the
corresponding text box.
3.1.6. Setting Common Backgrounds for Several Lines
Conditions to be able to set common backgrounds
To be able to set common backgrounds for several lines, there must be at least a “master line”
and a “slave line”:
 The “master line” is the line from which some backgrounds can be imported.
 The “slave line” is the line for which some backgrounds can be imported from one or several
“master line(s)”.
So that a line can be slave of another line (which will then be the master line), the lines must be
compatible. The conditions are sum up in the following table:
Table 3
Conditions to allow slave background positions
◦ CSE Off Same measurement parameters
— or — (generator voltage, tube current,
Peak-average bkg. and Fixed primary filter, collimator, crystal,
options selected respectively for detector, discriminator) for the
Master line the Peak CSE control and master line and the slave line
Background measurement time
control
◦ One or more background
position(s) defined
◦ No background position defined Peak measured at fixed positions
◦ Fixed and Each point=time s
Slave line options selected for the
Background measurement time
control
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Note
A “master line” cannot be the slave of another.
A protected line cannot be defined as a “slave line”
Defining a line as slave of another line
If the conditions described previously are filled, you can then define a line as slave of another
chosen as master line. To do so:
A Click the line you want to define as a slave line;
B Click the Mode Time button to open the Mode/Measurement Time dialog box;
C Check the Allow slave background positions box.
Figure 24:
Link between the slave line and its master line(s)
Once a line is set as a “slave line”, you have the possibility to import background positions from
other compatible master lines.
If you decide to do so, the slave and master lines will be linked together but the link between
them can be cut.
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Table 4
Action Consequence
Changing a back- You are proposed three choices in the dialog box which is displayed
ground position of (see Figure 25):
the master line ◦ change the background position for the master line and the slave
line: click Yes for Yes=change this line and slave accordingly;
◦ change the background position for the master line but not for the
slave line; as a consequence the background position for the
slave line is not a slave position anymore: click No for
No=change this line and disconnect slave;
◦ cancel the changes: click Cancel=undo all changes and return.
Deleting a back- You are proposed three choices in the dialog box which is displayed
the master line ◦ delete the background position for the master line and the slave
line: click Yes for Yes=change this line and slave accordingly;
◦ delete the background position for the master line but not for the
slave line; as a consequence the background position for the
slave line is not a slave position anymore: click No for
No=change this line and disconnect slave;
◦ cancel the changes: click Cancel=undo all changes and return.
Changing a back- You are proposed two choices in the dialog box which is displayed
the slave line ◦ disconnect the slave background position from the master, the
background position is considered as a new one: click Yes;
◦ keep the background position unchanged and slave: click No.
Deleting a back- You are proposed two choices in the dialog box which is displayed
the slave line ◦ delete the background position even though it is an imported one:
click OK;
◦ keep the slave background position: click No.
See the section 3.3.4 “Computing the Background Intensity”, page 45 to know how to change or
delete a background position.
Figure 25: Message box when changing or deleting a master background position
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Figure 26: Message box when changing a slave background position
Figure 27: Message box when changing a slave background position
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3.1.7. Truth table to deal with the Mode/Mesaurement Time dialog

box
To help you dealing with the numerous possibilities of the Mode/Measurement Time dialog box,
you can use the following truth table, designed for the measurements at fixed positions.
Table 5
Peak and background measurement mode = Fixed
CSE Value set Off
Background measurement
Fixed Optimized Fixed
time control
Enabled if background
Peak- position(s) defined;
Enabled and
average checked
Disabled and unchecked
Disabled and checked
Peak CSE background if no background posi-
control tion defined.
Peak-
Enabled and Enabled if background Disabled and unchecked
measured unchecked position
background
Enabled and
Enabled Enabled and checked
Background Fixed checked
measurement
time control Optimized Enabled and Enabled and checked
Disabled
unchecked
Enabled if Allow slave
Disabled and Disabled and un-
Total bkg. time=peak time unchecked checked
background positions
unchecked
Enabled if Allow slave
background positions
unchecked;
Disabled and un-
Disabled and
Each bkg. point=time s checked
checked
Disabled and checked if
Allow slave background
positions checked
Enabled if:
Enabled if:
 no background defined
 no
 a compatible master
background
Allow slave background po- line exists
defined Disabled and un-
 Each bkg. Point=
sitions  a checked
time s option selected
compatible
for the background
master line
measurement time
exists
control
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3.1.8. Automatic Excitation Control
Figure 28:
The feature to automatically reduce the X-ray tube current during step-scans when the counting
rates exceed the counting rates corresponding to a given dead time makes it possible to extend
the instrument dynamics dramatically. A side benefit is to compute the dead time correction ac-
curately, taking advantage of the 1 data point measured at 2 different current values.
In practice, if you want the X-ray tube intensity to be automatically reduced to 1/5 of the set val-
ue when the computed dead time correction crosses the limit of 10%, select the Enable current
reduction checkbox. Mind that this check box applies only for scans measurements.
When the previous checkbox is selected, you can additionally force the software to compute a
more accurate dead time correction on base of the two counting values that are obtained under
the same conditions, except for the X-ray tube intensity. For that, select the Enable dead time
calibration check box. This computation is based on the fact that counting values are strictly
proportional to the X-ray tube intensity.
3.2. Managing Lines in METHOD WIZARD
3.2.1. Dealing with the Line Properties
Figure 29: Line Properties dialog box
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Viewing the Properties
In the Properties area, you can view the properties of the current line. See the following table
for a description of the criteria:
Table 6
Criterion Description
High Intensity or Sen- Extension : HS
sitivity Selects the lines that favor intensity. As a rule, it is at the expense of
resolution.
In practice, lines with the highest intensity (called HS lines) corre-
spond to lines measured on the LIF200 crystal with a fine collimator
when the LiF crystals can be used or on the PET or OVO-55 crystals
with a coarse collimator else.
Best or High Resolu- Extension : HR
tion Selects the lines that favor the best resolution. As a rule, it is at the
expense of intensity.
In practice, lines with the best resolution (called HR lines) corre-
spond to lines measured on the LIF200 crystal with a fine collimator
when the LiF crystals can be used or on the PET or XS-55 crystals
with a fine collimator else.
Alternate choice Extension : ALT
Lines, which are not the best ones according to the 2 main criteria,
but can prove useful in given circumstances, have to be flagged by
Alternate choice.
Minor Extension : Min
Check the corresponding box in case the line is suitable when the
element is present as a minor element.
Trace(s) Extension : Tr
Check the corresponding box in case the line is suitable when the
element is present as a trace.
Setting the Application
Figure 30:
In the Application area, you can select the application of the selected line. See descriptions in
the following table.
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Table 7
Application Description
High energy line Lines of higher energy are preferred in order to increase the
analyzed depth.
Low energy (thin sample) Lines of lower energy are preferred when the analyzed depth
has to be short enough, which is in case of thin samples.
Setting the protection
Figure 31:
Under Protection, you can select:
 Settings: to protect the line settings: the line cannot be deleted and its parameters cannot
be modified; the rest of the dialog box options are thus disabled.
When you modify these parameters it is preferable to save the method clicking the Save button
in order to write the changes in the line library and method file. Else if you want to create a new
line from the modified line, you will be asked to do it.
Note
To unprotect the line, click the U button next to the line name.
3.2.2. Setting the Measurement parameters of a Spectral Line
It actually refers to the spectrometer parameters used to measure a spectral line.
To modify the measurement parameters for a selected spectral line,
Modify parame-
A click the Modify Parameters button to open the “Measurement Pa-
ters button rameters” dialog box.
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Figure 32: Measurement Parameters dialog box
The “Measurement Parameters” dialog box displays the spectrometer parameters attached to
the selected spectral line. This dialog box is divided into 3 groups:
 Excitation
 Detection
 Discriminator
Each of these groups is described in detail in the following table.
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Table 8
Group box What can be done
Excitation ◦ the generator voltage can be modified according to the selected element
line. If you want the generator to work at its maximum power, select full
in the list box on the right: METHOD WIZARD displays the generator
current corresponding to the specified generator voltage in the text field.
— or —
if you want to work with a specific power, select fixed in the list box, and
then enter the generator current of your choice in the Tube current
field.
◦ In the Primary Filter list, click the filter of your choice. If you do not want
to use any filter, click None.
Detection ◦ In the Collimator list, click the collimator of your choice.

◦ In the Crystal list, choose an analyzer crystal between those defined
during configuration of the instrument.
◦ In the Detector list, click a detector. If a scintillation counter is installed
on the instrument, you can decide to work either the scintillation
detector, or with the flow counter, or with both detector simultaneously.
Selecting both makes it possible to achieve higher intensities for
medium-range elements.
Discriminator Enter the lld and uld (%) you want to be applied for the selected spectral
line.
3.2.3. Creating a New Line
You can create a new spectral line with the spectrometer parameters cho-
New line button sen.
A Click the New line button to open the “Insert New Line” dialog box.
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Figure 33: Insert New Line dialog box
To create a new spectral line:
A Type in the new line name in the Name text field
B Check the Insert local line in method box if you want the line to appear in the lines list of
the current method. By default the line is inserted in the line library.
C Set the properties of the spectral line that you want to create. See section 3.2.3 “Creating a
New Line”, page 36
D Select the Protect settings check box if you want the line to be protected: the line cannot be
deleted and its parameters cannot be modified.
E Click OK.
3.2.4. Deleting a Line
To delete the selected line from the measurement method,
A click the Delete line button to open the “METHOD WIZARD” message
Delete line button box.
Figure 34: METHOD WIZARD message box
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If you also want to delete the selected line from the current line library,
A check the Delete also from current library box.

This option is inactive if the line settings are protected (see section 3.2.4 “Deleting a Line”, 37)
B Click OK.
3.3. Optimizing the 2-Theta Scan of a Spectral Line
You can adjust the 2-position of the selected spectral line by using a scan range:
 previously measured and stored as a SSD file

 measured running an immediate scan
3.3.1. Importing a SSD File in METHOD WIZARD
To import a SSD file in METHOD WIZARD,
Import button A click the Import button to open the “Import Measured SSD” dialog
box.
Figure 35: Import Measured SSD dialog box
You can:
 search the database for files using specific criteria (measurement date, method…). You
have then to load the selected SSD files in the Files area (See further Searching for and
loading files).Once the files loaded, to open them,
A click the left to right arrow button to insert them in the Overlay scans area.
 open directly files using the Files button.
A Click it.
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B Search for and open the SSD files in the classical “Windows Open” dialog box.
 The files appear directly in the Overlay scans area.
All the scans that correspond to the SSD files appearing in the Overlay scans area are overlaid
in the graphical view.
Figure 36: Overlaid 2-θ scans.
To remove a file from the Overlay scans area,
A click the right to left arrow button

Right to left arrow
button
If you saved PHA measurements in SSD files, you can display them by
A check the PHA FC or PHA SC box (depending on the type of the de-
tector: flow or scintillation counter) and
Scan-Pha button
B click the ScanPha button.
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Figure 37: Overlaid PHA.
Selecting a scan to work on
The scan you work on appears in red. To change scan,
A right click the scan you want to work on and in the menu
B click Select scan.
Choosing the scans color
To view more comfortably the overlaid scans you can choose a color for
each one.
In the “Import Measured SSD” dialog box:
A right click the scan name in the Overlay scans area.
B Click Color…in the menu and select a color in the Color window.
In the graphical view:
A right click the scan.
B Click Color…and select a color in the Color window.
Searching for and loading SSD files
To search database SSD files and load them:
A Click the Results button to open the “Search Database” dialog box.
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Figure 38: Search Database dialog box
B Select the Search Options:

select a date or number limitation, an Evaluation status, the Methods and Operators.
C Launch the Search clicking the Search button.

 The search results are displayed in the Results area.
Figure 39:
D If the SSD status is exists, you can load files selecting them and click the Load Files button
 The files are loaded in the Files area.
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3.3.2. Performing an Immediate Measurement of a 2-Theta Scan
The immediate button offers an online scanning option defined by a 2-

Theta range.To carry on an immediate measurement of a 2-Theta scan of
a selected line,
Immediate button
A click the Immediate button in order to open the Measurement dialog

box.
Figure 40: Measure dialog box
A Enter the 2-range that you want to measure:

enter the start and end 2-values in the appropriate fields (respectively in the left field and
right field in the Range area).
— or —
click the Default range button to obtain the default range corresponding to the selected
spectral line.
B If you want to set a specific dead time (ns)

check the Specific D.T. box and enter a value in the corresponding field box.
— or —
let the check box cleared to use the default dead time.
C You can check the spectrometer mode and collimator mask selected.
D Type the sample position or name in the Sample preload position field box
— or —
select the sample position or name in the drop-down list box if the sample is already in the
loader.
Click the Refresh button to refresh the samples list (for example, if you change samples in
the loader).
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E Click the Run button to run the scan.

Mind that the data collection does not stop after the defined 2θ-range measurement. The
acquisition is cyclic in order to improve the quality of the results (the counts are cumulated).
Click Run to release the button and stop the acquisition.
F Click the Unload to unload the sample.

 METHOD WIZARD displays the ongoing measurement on the graphical view.
You can save these data as scan range in a SSD file. For this,
G click the Save SSD button
3.3.3. Graphic Options
To access the graphic options right click anywhere in the graphical view.
Figure 41:
Zooming in the graphical view
Table 9:
To Do the following
zoom into a specific area:
A On the Graphical view move the cursor to one end of the
targeted zoom area.
B Hold down the left mouse button and
C drag the mouse pointer to the opposite end.
D Release the mouse button.

increase or decrease the
zoom A Click Zoom + or -.
reset the view to the whole

scan range A Click Zoom reset.
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Modifying the Y scale
A Click Scroll and
B modify the Y scale with the hand.
To come back to the initial Y scale,
A click Reset Y Scale.
Adding a label
You can add indications. For this,
A click Insert label…to display the “Insert Label” dialog box.
Figure 42: Insert a Label dialog box
B Type a label name in the Label field and
C select its orientation angle.
D Click OK.
 The label is displayed in the graphical view.
To move the label,
A click the label and
B move the mouse holding down the mouse left button.
To delete the label,
A right click it and
B select Delete Label.
Other options
 Copy to clipboard: stores the object in the clipboard. It can therefore be exported in another
Windows document (e.g. Word, Excel…) using the Paste function of the destination
application.
 Elements Toolbar to select elements.
 Clear graph to remove all the scans from the graphical view
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3.3.4. Computing the Background Intensity
The computation of the continuous background component of the measured peak is performed
by means of a polynomial function.
When several backgrounds are defined, the final background intensity is calculated by a
weighted sum of all intensities:
n
I bkg   wi  I i
i 1
in which Ii is the intensity at the background # i, and wi is the weight. The weight coefficients are
normally automatically determined by METHOD WIZARD, to fit a polynom of degree n-1: the
(2i, Ii) are the zeroes of a polynom P(2), and Ibkg = P(2peak) where 2peak is the position of the
line.
3.3.4.1. Defining background measurement positions
You can define the 2-positions of the background which are used for computing the back-
ground either directly in the graphical view or using the Line Positions toolbar.
These background positions are represented by blue lines on the graphical view.
Figure 43: Line Positions toolbar
In the Line Positions toolbar, you can specify and edit the 2-position of each background line
that you want to create, provided that the (Manual) check box is cleared.
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To create a new background position:
 In the graphical view:
A Right click the scan where you want to create a new background position.
B Select New Background Position.
 In the Line Positions toolbar:
A Click the More peak/bkg options button in the Peak area to display
More peak/bkg options the Line Positions toolbar.
button
B Make sure the (Manual) check box is cleared.
C Enter the 2-value of the new background line in the next blank
2-theta field, and then press TAB:
 METHOD WIZARD computes and displays the weight coefficient of
the background.
You can also change the 2-value of an existing background line:
A Point the mouse to the background line that you want to change
B When the pointer becomes a hand, drag the line to the new position.
More peak/bkg options the Line Positions toolbar.
button
B Make sure the (Manual) check box is cleared.
C Change the 2-position of the background line of interest:

 METHOD WIZARD re-computes the corresponding weight coefficient.
You can also do it directly in the Peak area if you define no more than two background positions.
(The (Manual) check box must be cleared in the Line Positions toolbar).
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To remove an existing background line:
A Point on the background position line you want to remove from the graphical view.
B When the pointer becomes a hand, right click it.
C Click Delete background position.
the Line Positions toolbar.
More peak/bkg op- B Make sure the (Manual) check box is cleared.
tions button
C Delete the 2-value of the background line that you want to remove.
3.3.5. Defining Directly the Weight Coefficients Used for

Computing the Background
Figure 44: Defining manually the weight coefficients of the polynomial function
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Normally, the background weight coefficients are automatically computed by METHOD

WIZARD (the (Manual) check box is cleared), with the hypothesis that the background line is a
polynom.
You can define the weight coefficients used for computing the background of the measured
peak directly in the Line Positions toolbar. Typical cases are special cases that require extrapo-
lation of the background under the lines of interest.
More peak/bkg options

button the Line Positions toolbar.
B Make sure the (Manual) check box is selected.
C Enter the weight coefficients of the polynom that you want to define in
the Weight column of the Positions toolbar.
You can also directly do it in the Peak area if you define no more than two background posi-
tions. (The (Manual) check box must be selected in the Line Positions toolbar).
3.3.6. Importing Background Positions from Another Line
When a line is defined as a “slave line”, you can import background positions from one or sever-
al compatible “master line(s)” (see section 3.1.6 “Setting Common Backgrounds for Several
Lines”, page 27). To do so:
A Right click a scan imported for the slave line;
B In the context-sensitive menu displayed, click Import background positions to display the
Import Background Positions dialog box.
Figure 45:
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C You are proposed all the lines compatible as master lines with the current “slave line”: select
the line(s) and consequently the background positions you want to import.
Figure 46: Importing background positions
D Click OK to import the selected background positions.

 The graphical window automatically displays all the compatible lines and imported back-
grounds.
Figure 47:
The 2-Theta value of the imported backgrounds are flagged with an exclamation mark between
brackets as illustrated below.
Figure 48:
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What can be done thereafter?
 You can import backgrounds from another “master line” (see above);
 You can define a new background position: see section 3.3.4 “Computing the Background
Intensity”;
 You can modify or delete an imported background position: see sections 3.1.7 “Setting
Common Backgrounds for Several Lines” and 3.3.4 “Computing the Background Intensity”
3.3.7. Adjusting the Line Position
When you open a scan, the 2-value of the peak maximum is represented by a green line on the
graphical view. The software fits a parabola with the 7 points around the highest point (i.e. the
point itself, 3 points left, 3 points right), and takes for the position of the maximum the summit of
the parabola. This algorithm allows getting free from the variation of the signal.
You can set the 2 peak position of the selected spectral line at the theoretical maximum or ad-
just it to the one of the measured peak.
Setting the peak at the theoretical position:
A Point to the green line.
B When the mouse pointer becomes a hand, right click it.
Figure 49:
C Click Set at theoretical position.

 The peak position line turns blue.
If you want to set back the peak at the maximum position,
A click Set at maximum position.
More peak/bkg op- the Line Positions toolbar.
tions button
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B Click the Theo button. It turns to Theoretical.

 The peak position line turns blue.
Theo. button C Click OK
Adjusting the peak position:
A Point to the scan at the position which you want to set the peak at and
B right click
C When the mouse pointer becomes a hand, right click it.
Figure 50:
D Click Set Peak here.
More peak/bkg op- the Line Positions toolbar.
tions button
B Change the value displayed in the Peak field box
C Click OK.
You can also directly change the 2-value in the Peak area.
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3.4. Performing an Immediate Pulse Height Analysis
The Immediate button offers an online scanning option for the PHA.To
carry on an immediate measurement of a Pulse Height Analysis of a se-
Immediate button lected line, click the Immediate button in order to open the “Measure” dia-
log box.
Figure 51: Measure dialog box
A Enter the 2-range that you want to measure:

enter the start and end % values in the appropriate fields (respectively in the left field and
right field in the Range area).
— or —
click the Default range button to obtain the default range corresponding to the selected
spectral line.
Note
100% corresponds to the tension (pulse height) of optimal response of the detector.
It is indicated by a vertical blue arrow on top of the graphical view. The top of the
peak indicated by a blue vertical bar is supposed to be approximately at this posi-
tion, if the high tension is well adjusted.
B Select a dead time for the measurement.

— or —
Check the Specific D.T. box and enter a value in the corresponding field box.
You can also evaluate the dead time
clicking the Measure D.T. button (see further).
52 DOC-M80-EXX109 V1 — 11-2013
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— or —
let the check box cleared to use the default dead time.
C You can check the spectrometer mode and collimator mask selected.
D Enter the sample position in the Sample preload position field box
— or —
select the sample name in the samples list box (the same that the one in which you can en-
ter the sample position) if the sample is already in the loader.
Click the Refresh button to refresh the samples list (for example, if you change samples in
the loader).
E Click the Run button to run the scan. Mind that the data collection does not stop after the
defined 2θ-range measurement. The acquisition is cyclic in order to improve the quality of
the results (the counts are cumulated).
Click Run to release the button and stop the acquisition.
F Click the Unload button to unload the sample.

 METHOD WIZARD displays the ongoing measurement on the graphical view. You can save
these data as scan range in a SSD file. For this, click the Save SSD button.
Once the measurement performed, you can:

◦ adjust the lower and upper limits of PHA: in the graphical view, point the
edges of the green bar to make appear the hand.
A Hold down the left mouse button and
B adjust the limits moving the hand at the selected positions.
◦ calculate the Full Width at Half Maximum (FWHM). For this,
A click the FWHM button.

FWHM button  The result appears in the graphical view.
Figure 52:
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Dead Time measurement
When adjusting the dead time individually for a line (Specific DT box checked), it is possible to
evaluate the dead time from the measurement. METHOD WIZARD performs three measure-
ments, with three different currents for the X-ray tube, and the calculated dead time is the aver-
age of the values (the user can select which measurement he wants to take into account).
To do this:
A place a sample with a high content of the element, and define its position in the Sample pre-
load position field box;
B when the three measurements are finished (the three indicators A, B and C are green), then
check the boxes to define which values will be used to compute the average dead time;
C click Set current line to modify the DT value for this line, click Set all compatible lines to
modify the DT value for all lines which use the same collimator, tube high voltage, filter, de-
tector and discrimination levels;
D click Close Window.
Figure 53: Dead Time Measurement dialog box
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3.5. LibManager
3.5.1. Starting LibManager in METHOD WIZARD
To start LibManager in METHOD WIZARD,

LibManager
button A click the LibManager button.
3.5.2. Viewing the Data
LibManager is made of a Main Window that displays the list of the lines.
Figure 54: LibManager Main Window
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The data that are displayed are:
Table 10
Column Description
Z Atomic number of the element emitting the line
Line Name Name of the spectral line (Siegbahn notation)
Comment Specific part of the name, placed after the slash
Line keV Energy of the photons of the line
tube KV High voltage of the tube
Filter Self-explanatory
Ref Sample Reference sample for the drift correction
Ref Line Reference line for the drift correction
Calib. Displays “(C)” when the line has a default calibration, empty otherwise
Collimator Collimator used for the measurement
Crystal Crystal used for the measurement
Detector Detector used for the measurement
2-Th Peak 2 position for the measurement of the peak gross height
2-Th Bkg 2 position(s) for the measurement of the background
LLD Lower limit of discrimination, in %
ULD Upper limit of discrimination, in %
Sorting the lines
It is possible to sort the lines according to one column content:
A Click the header of the column;

 a small arrow appears into it, showing whether it is sort in increasing (or alphabetical) order,
or in decreasing order.
When several lines are selected (with the multiselection Windows, e.g.CTRL+click), it is possible
to place them at the beginning of the list:
B Check the Show selected lines first box.
To group the lines belonging to a given measurement method at the top of the list:
A Click the second Browse button, and
Browse B select the MM file of interest in the “Open” dialog box that appears;
button
C click OK;
D Click Select lines from methods;
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 all the lines belonging to the MM file are selected;
E Check the Show selected lines first box.
Additional data
It is possible to display additional data on the selected line:
A The drift correction data: check the Show drift correction details box;
A The default calibration and overlapping coefficients: check the Show calibration details box.
Figure 55: Drift Correction dialog box
Exporting the data
It is possible to copy the data to the clipboard, and paste them in another Microsoft Windows
application:
For the line parameters:
A in the lines list, select the line(s) of interest and
B click Copy selection to clipboard;
For the drift correction data:
A select the line(s) of interest and
B click Copy.
 The data can then be pasted into the other application
A click CTRL+V or with the menu Edit | Paste
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3.5.3. Database Maintenance
Deletion of lines
A line might become useless, e.g. no longer used in any calibration (e.g. it was made during the
testing of the method and another line will be used instead). It is thus possible to delete a line.
Note
There is no way back. Be sure to delete only lines that are not used in any calibra-
tion. SPECTRAplus does not perform any test.
To do this:
A select the line;
B click Delete group.
Deleting drift correction data
Sometimes, the drift measurement is problematic, it is thus possible to delete or revoke one or
several drift correction data (see also section 2.2.5 “Drift Correction Tab”, page 14).
Note
The concentrations can be calculated only when there is a calibration that has the
same maintenance number as the calibration and a valid reference with the same
maintenance number as the unknown measurement.
To do this:
A click Clear drift correction data;
B in the dialog box that shows up, select Revoke from… to… or Erase from… to…;
C check the From box and select the date and time of the first data to be revoked or erased in
the related spin boxes;
D select the date and time of the last data to be revoked or erased in the To spin boxes;
E click OK.
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Figure 56: Revoking or erasing drift correction data
Adding lines from another Line Library
It is sometimes useful to integrate lines from another Line Library, e.g. lines that were designed
by another laboratory with a similar spectrometer. This is the case when you purchase a specific
application such as OILQUANT.
To do this:
A click the first Browse button, and select the Line Library of interest in
the Open dialog box that appears; click OK;
Browse button
B select the Special library option; the list displays the lines of the new
library
C select the lines to be transferred;
D click Special  Default

It is possible to reverse the operation by clicking on Undo changes in master.
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4. Appendix
A Determination of the Default Set of Lines
When the measurement method is created from a material (i.e. during the building of an analyti-
cal method with APPLICATION WIZARD), METHOD WIZARD pre-selects a set of lines. The
user is free to accept these lines or to choose other lines.
To make this selection, the program simulates the spectrum for an "average standard". This is a
fictitious sample where the concentration of each element is the average of the concentrations
of all standards, normalized so the sum of the concentrations for this fictitious sample is equal to
100%. The same algorithm is used for the computation of the fixed theoretical alphas (matrix
correction with the Broll-Tertian method).
The program then considers, for each element, all the lines that are present in the line library.
For each line, the program simulates the spectrum with the given set of parameters, and com-
putes:
 the net intensity of the line;

 the intensity of the neighboring lines at the peak position (i.e. the height of the tail at this
position).
This gives the importance of the overlaps. The same algorithm is used for the computation of
the calculated overlaps.
The line that is selected is the line that has the best net intensity/overlapping intensity ratio.
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Appendix SPECTRA V3 - METHOD WIZARD
62 DOC-M80-EXX109 V1 — 11-2013
5. Index
modification of the list of 12
Export a spectrum 44
A
Accuracy (counting statistic) 24 F
Adjusting
2-theta position of the selected line 50
dead time 54 File
line position 50 FLL 3
PHA 53 MM 3
Allow slave background positions 28 Fixed positions
ApplicationWizard 3, 4 background at 26
Atmospheric helium 10 measurement mode 22
Automatic Excitation Control 32 measuring peaks at 23
FLL file 3
FWHM 53
B
G
Background
defining measurement positions 45
influence of background variation 18 Graphic options 43
of peak 45
setting the background measurement/evaluation 26
time optimization 19 H
Background measurement time control 26
Backup options 5 Helium 10
C I
Calibration 57 Immediate
Changing a background position 28, 46 Pulse Height Analysis 52
Collimator mask 10 scan 42
Compton Line 12 Import button 38
Computing Importing
background intensity 45 SSD file in METHOD WIZARD 38
background of measured peak 45 Influence of background variation 18
Creating
a new line 36, 37
Current reduction 32 L
Label
D adding 44
Libmanager 55
Dead time 42, 52, 54 LibManager
optimization 32 Starting LibManager 55
Default set of lines 7 Line
Defining ALTernate choice 33
background measuring points 45 application 33
directly weight coefficients 47 High Resolution 33
Deleting High Sensitivity 33
a background position 28, 47 Major 33
a line 37, 58 Minor 33
drift correction data 58 properties 32
Drift correction 14, 57 proposed by the program 7
selection tab 12
Trace(s) 33
E Line library 3
lines considered for the selection of the default set
Elements of lines 61
special 59
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Index SPECTRA V3 - METHOD WIZARD
Lines to be measured
modification of the list 13
R
Rayleigh line 12
Reference line 14
M Reference sample 14
Rotation 10
Master line 27
MeasMethods 3
MeasParameters 3
Measurement
S
global parameters 10
Measurement method 3, 56 Scan
summary 9 graphical display 16
Measurement order 20 immediate measurement 42
Measurement parameters mode 23
setting 34 overlaying 38
time and statistics 17 Search Database 40
Measurement time Setting common backgrounds 27
setting 22 Slave line 27
MM file 3 Special line library 59
MM files 56 Spectrometer mode 10
Mode Statistical accuracy (counting) 24
setting the measurement mode 22 SX-LineLibrary.FLL 3
Mode Time
truth table 31
T
P Time
setting the measurement time 22
Parameters Truth table 31
lines 22
tab 9
Peak U
maximum measuring time 23
measurement setting 23 Unprotect line 34
measuring time 23
position 20, 50
theoretical position 50
Peak CSE control mode
V
setting 25
Peak-average bkg. 25 Vacuum 10
Peak-measured bkg 26 with seal 10
PHA
graphical display 16
performing an immediate 52 W
Poisson statistical law (counting) 24
Protection Weight coefficients
calibration 34 computed from background measuring points 45
settings 34 entered directly in METHOD WIZARD 47
64 DOC-M80-EXX109 V1 — 11-2013
APPLICATION SETUP
Contents
1. Introduction ........................................................................................... 3

1.1. What is APPLICATION SETUP? .................................................................... 3
1.2. Starting APPLICATION SETUP ..................................................................... 4
1.3. About the Name of the EVM File ................................................................... 5
2. Using APPLICATION SETUP ................................................................ 7

2.1. Backup Options ............................................................................................. 7
2.2. Main window ................................................................................................... 8
2.3. Info/Save ......................................................................................................... 8
2.4. Methods .......................................................................................................... 8
2.5. Display/Store ................................................................................................ 10
2.6. Preparation ................................................................................................... 11
2.7. Elements map ............................................................................................... 12
2.8. Chemistry rules ............................................................................................ 16
2.9. Optimization ................................................................................................. 19
2.10. Quality Check ............................................................................................... 20
3. And Then? ........................................................................................... 23
4. Index..................................................................................................... 25
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Contents SPECTRA V3 - APPLICATION SETUP
ii DOC-M80-EXX109 V1 — 11-2013
1. Introduction
1.1. What is APPLICATION SETUP?
APPLICATION SETUP is the part of SPECTRAplus that creates an applica-

tion, i.e. a file with the EVM extension — stands for "evaluation model"
(the evaluation is the calculation of the concentrations from the measure-
APPLICATION
SETUP icon
ment). An application has two functions:
 to link the different files of an analytical method;

 to define parameters for the evaluation.
The EVM are used in a special way for the multilayer mode; in these case,
they are created and handled by MLQUANTG and not by APPLICATION
EVM file icon
SETUP.
Linking the Different Files
An analytical program basically consists of three files, a MM file (measurement method), a FCL
file (calibration coefficients) and a WZM file (print format). Your method may use some other
files: a MLB file (calculation module) and a script file (BAT or VBS file containing instructions
executed after the measurement).
In the normal use, all the files belonging to a given method must have the same name, only the
extension changes. But you may want to share some files between the methods, e.g.:
 use the same print format (WZM file) so all the results appear on the same sheet;
 use the same module (MLB file) to calculate the same ratios;
 use the same batch (BAT file) or script (e.g. VBS file) to perform systematic operations;
 use the same calibration (FCL file), if for example a method measures less elements than
another does but with exactly the same standards.
The application (EVM file) thus contains the names of the different files.
Defining the Evaluation Parameters
You may want to define specific parameters for the evaluation. For example, you used dry mate-
rials for your calibration, but your samples are hydrated so you have to define the water as ma-
trix (balance to 100 %) which is not the case for the material. Or the dilution might be different
between the standards and the unknowns (e.g. you just have small amounts of standards be-
cause it is difficult to make the product in laboratory, but the sampling in production is not a
problem). On the contrary, you may have only small amounts of material so you want to esti-
mate the thickness, the diameter or the dilution of the sample with the COMPTON line.
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Introduction SPECTRA V3 - APPLICATION SETUP
The application (EVM file) thus contains the specific parameters for the evaluation.
Calibration coefficient for specific modes
The calibration coefficients, and their saving in the application (EVM file), are handled by other
programs (MLQUANTG for the multilayer), see the related handbooks for more information.
1.2. Starting APPLICATION SETUP
APPLICATION SETUP is started from APPLICATION WIZARD, at the Application step. When
the analytical method is edited for the first time, the Create button is used to create an applica-
tion with the default parameter; the application can then be processed inside the APPLICATION
WIZARD. When the application is opened later, it is then possible to click on the Edit button to
start APPLICATION SETUP and open the application.
Figure 1: APPLICATION WIZARD tree
APPLICATION SETUP can also be started from the SPECTRA LAUNCHER, with the Tools
button. When it is started this way, the first tab that is displayed is the Info/Save tab.
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SPECTRA V3 - APPLICATION SETUP Introduction
Figure 2: Starting APPLICATION SETUP from SPECTRA LAUNCHER
1.3. About the Name of the EVM File
In the LOADER, the definition file (DEF file, which defines the input mask) normally searches for
the application, so you should use en explicit name. In the case of old definition files, it is a
measurement method file (MM file) that is searched; in this case, the EVM file must have the
same name as the measurement method1, so it can be called automatically during the automatic
evaluation.
If you perform interactive evaluations with EVAL2, you may want to use a different application
than the default one, so in such a case, the name can be different.
1
which is the default if APPLICATION SETUP is called through APPLICATION WIZARD
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Introduction SPECTRA V3 - APPLICATION SETUP
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2. Using APPLICATION SETUP
2.1. Backup Options
You can choose to create or not backup files of the file you work on.
A Click Backup options… in the Options menu to display the Backup Options dialog box.
Figure 3 Defining the Backup options
B Select one option among the following ones:
 Do not create backup files: no backup file of the current file is created;
 Create single backup in same directory as original file: a backup file of the current file is
created. Each time you save the file, the corresponding backup file is also saved. This file is
stored in the same directory as the original file and has the same name but a ~ is added to
the file extension.
 Create multiple backups in same directory as original file: a new backup file of the
current file is created each time you save it. You have thus multiple backup files and can
easily retrieve the file as it was at a given moment. These backup files are stored in the
same directory as the original file.
 Create backups in: multiple backup files are created in a given directory (different from the
original file directory). Click the Browse button on the right to select the directory of your
choice.
 Add to archive: the backup file created is stored in an archive file (zip file) in a given
directory. Click the Browse button on the right to select the directory of your choice.
If you want the backup files to be hidden, check the Set hidden attribute for backup files box.
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Using APPLICATION SETUP SPECTRA V3 - APPLICATION SETUP
2.2. Main window
Figure 4: Main window
APPLICATION SETUP main window is made of several tabs.
A Select a tab to access the related information.
2.3. Info/Save
The Info/Save tab displays warning messages.
Figure 5: Example of warning message that can be displayed in the Info/Save tab
2.4. Methods
The Methods tab is where you can link the different files as described
above. The fields contain the names of the different files. The Exist box is
Browse button
checked if the file already exists. You can either type in directly the name
(with the path) of the files, or use the Browse button.
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SPECTRA V3 - APPLICATION SETUP Using APPLICATION SETUP
If APPLICATION SETUP is launched through APPLICATION WIZARD, the fields are already
filled with the default name.
If a field is empty, the default name (this is to say the name of the measurement method) will be
used when evaluating the sample.
Figure 6: Methods tab
Table 1
Field Description
Calibration method FCL file
Measurement method MM file, useful only if you want to use the model exclusively for the
interactive evaluation with EVAL2 and not for the automatic evalua-
tions
Format method WZM file
Modules set MLB file
User Calculations BAT file or script (e.g. VBS) file
Specification Entry of the Specifications database: this defines limit concentra-
tions which can be used to validate a measurement
When displaying or printing the results, it is possible to change the way the concentrations are
displayed or printed according to their concentration. It is thus possible to highlight when a con-
centration is outside a validity range and to warn the user.
The limits of the range are called a "Specification", and are stored in a dedicated database (usu-
ally called Specification.MDB). To use this feature, it is necessary to link the measurement to a
given Specification. This can be performed by the application, in the Specification text box.
To know more about the Specifications and the display and print format, see the
RESULTSMANAGER user's manual, sections 6.3 "Defining the Limits Highlighting in the Re-
sults”.
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When the Normalize sum(concentrations) = 100 % box is checked, then during the evalua-
tion, all the intensities are multiplied by a given factor so the concentration tend to 100 %. This
box is the same as the Sample smaller than mask radio button in the Preparation tab (it has
the same status).
2.5. Display/Store
The Display/Store tab gives access to options for the display and store of the results.
Figure 7: Display/Store tab
A Check the box you want to select.
Table 2
Option Description
Do not store results The results are not stored once the measurement finished.
Use WZM to display To display the results in EVAL2, you can use either the default
EVAL2 display mode (clear the box) or the display described in the WZM
(order of the compounds, unit and decimals). Clear the box in
case of standardless evaluation, and check in case of calibrated
method.
Show negative concentra- The software normally sets to zero the negative concentrations;
tions this situation can happen if the signal is very low and mainly due
to peaks overlaps and secondary fluorescence, or if you used
non-linear empirical corrections and the concentration is out of
the calibration range (overcorrection). You can choose to show
the negative concentrations to detect a problem, in this case,
check the Show negative concentrations box.
Display undetected com- Select this check box to display the compounds considered as
pounds absent (intensity or concentration too low).
Concentration threshold You may want to eliminate the very low concentrations, in this
case check the Concentration threshold box and type in the
percentage under which the concentration must be set to 0.
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2.6. Preparation
The second tab, Preparation, allows modifying the parameters for the preparation. This is not a
modification of the preparation in the database, the new parameters will only be taken into ac-
count for the sample evaluated with this model.
You first have to choose the basic preparation in the Preparation drop-down list, then you can
modify the parameters in the related fields.
Figure 8: Preparation tab
This tab contains optimization options. The sample preparation might not be exactly the same
between two samples, e.g. if you do not get the same amount of material every time; the best
solution is to measure or calculate the parameters of the sample (thickness, dilution, loss on
ignition...) but if it is not possible for some reasons, you can adjust an unknown parameter au-
tomatically. This parameter can be:
 Matrix = 100%-others: the matrix concentration is not determined by difference to 100 %

but with one of the three methods proposed;
 Unknown thickness: this requires to use the matrix correction by theoretical alphas
(variable or fixed);
 Sample smaller than mask: this simply multiplies all the intensities by the same factor; this
correction is useful if you expect to have samples smaller than the mask or a non-flat sample
(shadowing effect); this option is selected when the Normalize sum(concentrations) = 100
% box is checked in the Methods tab;
 Unknown dilution: in case of a wax or boric acid pressed pellets, solution or fused bead;
 Unknown LOI: in case of fused beads (even if the sample is not a fused bead, it must be
declared so in LOADER for the LOI to be considered).
The selected parameter is adjusted so the sum of the concentrations is equal to 100 %. It is thus
necessary to measure or estimate all the compounds to use this optimization.
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2.7. Elements map
In the third tab called Elements map, you can choose which elements will be used for the eval-
uation, i.e. you can set some elements to zero. The elements which are forced to zero appear
with a gray background, the elements which are treated normally appear in white background.
If APPLICATION SETUP has been launched through APPLICATION WIZARD, the elements
that are not defined in the material will all appear in gray. If it is launched directly, all the ninety-
five elements will appear in green, but you do not have to remove the unmeasured elements,
just remove the measured elements that you want to force to 0.
Figure 9: Elements map tab
Compared to a normal periodic table, there are two additional Rh buttons at the bottom left cor-
ner:
 The top button (bold font) is for the Compton line;

 The bottom button (italic font) is for the Rayleigh line.
To change the status of an element,
A click on the relevant box of the periodic table;

 this displays the Define Chemistry Rule dialog box.
This dialog box is similar to the one at the Chemistry: rules tab, but the parameters that can be
modified are different.
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Figure 10: Define Chemistry Rule dialog box from the Elements map tab
Table 3
Option Description
Not present (fixed = 0) Self-explanatory.
Fixed Set the concentration to a fixed value, expressed in %.
Retrieve from database It is possible to use values that were previously calculated
and stored in the Results database (Measure.MDB). The typ-
ical case is when you use two preparations, e.g. you measure
the major on a fused bead and the minors on a pressed pel-
let, and want to input the concentrations of the major in the
evaluation performed on the pressed pellet.
Click on the Database wizard button to define the sample to
be retrieved (see below).
Matrix The concentration is calculated by balance to 100%
XRF The concentration is calculated using the intensity of the
measured line
The XRF option means that the concentration will be evaluated from the measurement. You can
choose the line used for the evaluation, <Default> meaning the line number 1 as defined in the
Compute Coefficients step in APPLICATION WIZARD; this choice is recommended. But this
feature is useful in the case of peaks overlaps in a semi-quantitative analysis: some elements
are measured with several lines (especially in the MultiRes — formerly HR — methods), so you
can choose another line if the default line is interfered.
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To choose the lines used for the evaluation:
A select the line of interest in the Calibrated Library Lines list and
Include button
B click on the Include button.;
To remove a line:
A select it in the Line(s) selected for evaluation list and

Remove button
B click on the Remove button.
To change the order of the lines:
A select a line in the Line(s) selected for evaluation, and
Move up and Move B click on the Move up or Move down button; the first line will be used
down buttons
for the automatic evaluation.
How to set the sample to be retrieved from the database
The application is aimed to be used in an automatic way. Thus, it is necessary to use a system-
atic naming of the samples.
Let us assume you use two preparations called “prep1” and “prep2”, and your sample is called
“sampleA”. We recommend you to name the measurements respectively “sampleA(prep1)” and
“sampleA” (the preparation is not mentioned for the second measurement); it is important to use
the sample name alone for the second measurement, and the same sample name with a suffix
for the first one. In our example, sampleA(prep1) was measured and evaluated first.
When evaluating sampleA (measured with the prep2), it is possible to use a concentration eval-
uated on the first measurement:
A In the Elements map tab, click on the element;

 this displays the Define Chemistry Rule dialog box;
B In this dialog box, select the Retrieve from database option;
C Click on the Database wizard button;

 this displays the Database Selection dialog box;
D Keep the Spectra plus results database option (this is the default) and
E click on Next;
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Figure 11:
F In the Sample Identification dialog box that appears, type __SampleName__(prep1) —

replace “(prep1)” by the suffix you added to the sample name for the first measurement —,
the line “__” before and after “SampleName” is a double underscore character;
G click on Next;
Figure 12:
H ignore the Additional Information For Data Retrieving dialog box that appears, and click on
Finish.
In the Additional Information for Data Retrieving dialog box, it is possible to define additional
conditions. A “AND” is applied between the condition in this dialog box and the on in the Sample
Identification dialog box.
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Figure 13:
How to set the sample to be retrieved from the database — Advanced users
In our example, the keyword __SampleName__ stands for the last measured sample with the
same name as the current sample. The expression “__SampleName__(prep1)“ gives the
concatenation between the name of the current sample and the “(prep1)” string.
In all query dialog boxes (Sample Identification, Additional Information for Data Retrieving and
Select Query for User Database), it is possible to use the following keywords:
 __SampleName__: see above;

 __PrepName__: preparation name of the current sample;
 __MethodName__: measurement method of the current sample.
The value is a concentration expressed per one (range between 0 and 1, 1 for 100%).
In fact, the string typed in the field is a SQL query. You can thus:
 Use any field of the SSD table of the SPECTRAplus results database;
 Use mathematic operators to modify the value.
For example, to get concentration of the first sample with the same name (instead of the last
one), it is possible to write in the Additional Information for Data Retrieving dialog box:
ORDER BY SampleMeasurementDate ASC
Refer to SQL documentation for further information.
2.8. Chemistry rules
The fourth tab deals with the stoichiometry of the compounds. This is used to calculate the con-
centration of elements which are not measured, usually oxygen in oxides (this has a great influ-
ence on the matrix corrections).
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You can set the default chemistry.
 Calibration compounds means that the evaluation will use the chemistry defined in the
material (pure element, oxide or complex compound depending on the element measured).
This is the default value.
 Elements means that all the measured elements are considered as pure elements, there
are no atoms linked (no oxide, no carbonate, no nitride, no hydroxide, no sulfide etc.).
 Oxides means that all the measured elements are linked with oxygen and with oxygen only,
the form being the most common oxide.
 Halogen replace oxygen in bindings: the hypothesis is that the oxides reacted with
halogens (F, Cl, Br, I), so the number of oxygen atoms is lower than that expected by the
usual stoichiometry calculations; if for example the material was defined with CaO, and if F is
measured, it considers that the sample contains CaO and CaF; so the number of oxygen
atoms is reduced by the number of halogen atoms; this is only for matrix correction
calculation, the result will be displayed as usual;
Figure 14:
To change or delete a compound,
A click on the atomic number Z (first column) corresponding to the compound and
B click on Edit or Delete.
Figure 15: Chemistry: rules tab
It is possible to set the initial value of a concentration (the evaluation is an iterative process, the
concentration starts with an approximate value). The values can be set from a Material:
A click on the Init button, and
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B select the Material (by default, it is the one used to create the calibration).
The values are the ones of the “average standard”, i.e. the average of every standards is made
for each compound, and they are then normalized so the sum is equal to 100%.
This initial value can also be set for every compound:
A Select the compound;
B Click Edit;
 this opens the Define Chemistry Rule dialog box;
C In the Fixed text box , type the value in % — fill in the field but do not check the radio button
unless you want to fix this value and not compute it;
D Click OK.
Figure 16: Editing an existing compound or adding a new one
You can add new compounds; this can be the case if you measure hy-
drated compounds while the calibration was performed on dry sample. For
this,
A click on New,
New button B enter the chemical formula (e.g. H2O) in the Compound field, and
C select the Fixed or the Matrix option.

Fixed means that you have to enter the concentration of the com-
pound in mass percent, it will be the same for all the samples.
Matrix means that the concentration will be calculated as the differ-
ence to 100 % from all the other compounds.
If you add a compound in which an element is measured, this compound will supersede the ex-
isting compound defined in the material for the element.
D Click on OK to validate.
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2.9. Optimization
In this tab, you can set automatic adjustments.
Figure 17 Optimization tab
Filters
 Filter peaks: you can set to 0 the concentrations for which the measured intensity of peak is
too weak (this is like a background filter); the theoretical scattering (standard deviation  in
POISSON's model) is equal to the square root of the background intensity in counts1
  I bkg  t , so you can choose to ignore the peaks which intensity is lower than n· (n is
an integer; 3· corresponds to a confidence level of 99.73 % on a gaussian distribution). To
activate the filter, check the tick box and choose the filter level in the Intensity threshold
drop-down list.
 Use negative intensities: you can get negative intensities if you measure in fixed positions
and the background measurement corresponds to a neighboring peak; this can also happen
if the element is missing and if the background line is concave. If the box is not checked, the
concentration of a negative intensity will be set to 0. With this box checked, the intensity will
be used anyway; the calculated concentration should be good if you defined the right peak
overlap correction in APPLICATION WIZARD (the best solution would be to measure in scan
mode or to move the background position).
 Allow automatic line selection: relevant only for standardless measurement evaluated with
EVAL2; when several lines are measured for a given element, the line is chosen according
to the count rate: trace lines for low count rate, minor lines for average values and major
lines for high values.
1 plus
as the intensity is always indicated in cps in SPECTRA , it must be multiplied by the measuring time
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 Discard line when overlap is above x %: relevant only for standardless measurement
evaluated with EVAL2; when several lines are measured for a given element, the line is
chosen according to the calculated overlap; when the neighboring peaks represent more
than a given fraction of the measured intensity, as indicated in the text box, the line is
discarded and another one is used, except if the line is the only one.
 Ignore missing overlap error (with EVAL2): when the overlap is corrected by measured
intensity and the overlapping line is not measured, then the overlapping line is ignored when
the box is checked; when the box is cleared, this case generates an error, the concentration
is not calculated.
The Iteration control box defines the parameters of the iterative computation algorithm.
 Maximum number of cycles: the evaluation is an iterative process, so if you use

optimizations (see §2.6 ), you can fix the maximum number of calculations performed; if the
number is too high, you will wait a long time if the result does not converge; if it is too low,
the result will not be accurate; the default values usually fit, when there are convergence
problem, try to increase interactively the number of iterations with EVAL2 and then define a
new value in the application; if an increase of the iteration number does not fix the problem,
then the hypotheses for the evaluation might be false (for example, wrong matrix);
 Error threshold to exit iteration loop (in %of calc. Value) (relative accuracy limit): the
calculation stops when the difference between the results of two following iteration is lower
than this limit; the default value is 1/1000 (0.1 %);
Note
There are two max number of cycles fields; the default value for (multilayer or
optimized) is 30, the default value for (normal evaluation) is 10.
2.10. Quality Check
It is possible to use a control sample.

A control sample is a sample that must be chemically stable. It must be measured regularly (the
regularity depends on your quality procedure). There must be a specification which has the
same name as the control sample, and which defines the validity limits.
When the calculated concentrations are beyond the warning limits, the result of the measure-
ment of unknowns are displayed in the warning style (it must thus be defined, see RESULTS
MANAGER documentation section 6.3 “Defining the Limits Highlighting in the Results”). When
the calculated concentration is outside the Alarm limits, then it is not possible to perform the
measurement. The validity date is also checked (see the Properties dialog box in
SPECMANAGER).
This control is made by a program named CHECKQUALITY; this program gives LOADER the
authorization to start the measurement.
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When the control sample is measured, it must be declared to the LOADER with the name de-
fined at this step.
Figure 18: Quality Check tab
To define and use a control sample:
A Type its name in the Control sample text box;
B Click on Add;
C Select the Check for valid control samples before measurement option.
The other options are:
 Do not check the validity of control samples before measurement: the feature is not
used;
 Run specific user task before measuring samples with this application file: to use a
“home made” application instead of CHECKQUALITY.
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3. And Then?
Once all the parameters are set, just
A click on the Save button,

Save button
– or –
use the File | Save As menu option.
You can close the window without saving to discard the changes.
Usually, in the LOADER, the user chooses the application (which contains the measurement
method). With the former DEF files (i.e. input masks of the LOADER), the user had to choose
the measurement method (MM file); in this case, if the EVM file has the same name as the
measurement method file, it will automatically be taken into account for the automatic evaluation
performed by QUANTEVL2 at the end of the measurement.
You can as well use it with EVAL2: after the importation of the SSD file, in the Evaluation Meth-
ods dialog box,
A use the Browse button next to the Application field to
B choose the EVM file.
Figure 19: Using the application in EVAL2
When the application cannot be used, e.g. because an important file is missing (this can occur
when the method is being build), it is not possible to save the EVM file; the Save button is una-
vailable. It is possible to save a draft application (DEVM file), with the File | Save draft as menu.
This draft can then be reworked and saved later as a “real” application.
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And Then? SPECTRA V3 - APPLICATION SETUP
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4. Index
A I
Application ............................................................... 3 Intensity
filter ...................................................................... 19
negative ~ ............................................................ 19
B standard deviation ............................................... 19
threshold .............................................................. 19
Backup options ........................................................ 7
Bead ........................................................................ 11
L
C LOI (loss on ignition) ............................................. 11
CheckQuality .......................................................... 20
Compounds ............................................................ 16 M
Control sample ....................................................... 20
Mask ........................................................................ 11
Matrix ...................................................................... 11
D MLQuantG ................................................................ 4
Model (evaluation ~) ................................................ 3
Diameter
sample smaller than mask ................................... 11
Dilution .................................................................... 11 O
Draft application ..................................................... 23
Overlap ................................................................... 20
Oxides ............................................................... 16, 17
E
Elements ........................................................... 12, 16 P
Eval2 ........................................................................ 23
Evaluation model ..................................................... 3 Preparation ............................................................. 11
F S
Files Saving the .evm file ............................................... 23
.bat ..................................................................... 3, 9 Specification ...................................................... 9, 20
.devm ................................................................... 23 Stoichiometry ......................................................... 17
.evm ................................................................... 3, 9
.fcl ...................................................................... 3, 9
.mlb .................................................................... 3, 9
.mm .................................................................... 3, 9
T
.vbs ........................................................................ 9
.wzm ................................................................... 3, 9 Thickness ............................................................... 11
Files (related ~) ......................................................... 8 Threshold (intensity) ............................................. 19
Filter
low intensities ....................................................... 19
W
H WZM
use to display Eval2 ............................................. 10
Halogens ................................................................. 17
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Index SPECTRA V3 - APPLICATION SETUP
26 DOC-M80-EXX109 V1 — 11-2013
RESULTS MANAGER
Contents
1. Introduction ........................................................................................... 5
2. General................................................................................................... 7
2.1. Screen Layout ................................................................................................ 7
2.1.1. RESULTS MANAGER Kinds of View .............................................. 8
2.1.2. Storing the Screen Layout ............................................................. 10
2.2. Saving View Formatting/Specification ....................................................... 10
2.3. Managing User Rights ................................................................................. 11
2.4. Customizing Tables ..................................................................................... 11
3. How to Define the Parameters to be Shown ..................................... 15

3.1. Defining the Shown Parameters ................................................................. 15
3.2. Defining the Shown Compounds ................................................................ 19
4. Monitoring Mode: Viewing Results ................................................... 21
5. Query Mode: Searching for Results in the Database ...................... 23
5.1. Setting the Search Criteria .......................................................................... 24
5.1.1. General Search Criteria ................................................................ 25
5.1.2. Application Filter ............................................................................ 26
5.1.3. Measurement Method Filter .......................................................... 27
5.1.4. Sample Name Filter ...................................................................... 27
5.1.5. Formatting Method Filter ............................................................... 27
5.1.6. Time Spans Filter .......................................................................... 28
5.1.7. User Filter...................................................................................... 29
5.1.8. Comment Field Filter ..................................................................... 30
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Contents SPECTRA V3 - RESULTS MANAGER
5.1.9. Compound Filter ............................................................................ 31

5.2. Displaying the Search Results .................................................................... 33
6. Edit Mode: Customizing the Results Layout .................................... 35

6.1. Defining the Results Formatting ................................................................. 37
6.1.1. Changing the Display Name.......................................................... 37
6.1.2. Setting the Visibility ....................................................................... 38
6.1.3. Selecting the Unit .......................................................................... 38
6.1.4. Setting the Format ......................................................................... 39
6.1.5. Setting the Number of Digits ......................................................... 40
6.1.6. Changing the Sequence ................................................................ 40
6.1.7. Automatic Ordering ....................................................................... 40
6.1.8. Editing Defaults ............................................................................. 41
6.2. Defining the General Appearance of the Results View ............................. 42
6.2.1. Defining a Detail View ................................................................... 42
6.2.2. Other General Appearance Features ............................................ 50
6.3. Defining the Limits Highlighting in the Results......................................... 51
6.4. Defining the Appearance of Texts in the Results ...................................... 51
7. How to Print Results ........................................................................... 53

7.1. Defining the Type of Printout ...................................................................... 53
7.1.1. Result Rows Report ...................................................................... 54
7.1.2. Result Columns Report ................................................................. 56
7.1.3. RTF Reports Report ...................................................................... 57
7.1.4. Detail View Report ........................................................................ 58
7.2. Defining Another Results Formatting for Printing .................................... 58
7.3. Previewing the Printout and Printing ......................................................... 59
7.3.1. Report Layout Tab ........................................................................ 60
7.3.2. Header/Footer Tab ........................................................................ 61
7.3.3. Parts Tab....................................................................................... 63
7.3.4. Watermark Tab ............................................................................. 64
7.4. Printing Results Automatically ................................................................... 65
8. Appendix.............................................................................................. 67

A Menus............................................................................................................ 67
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SPECTRA V3 - RESULTS MANAGER Contents
A.1 File Menu ...................................................................................... 67

A.2 Edit Menu ...................................................................................... 67
A.3 View Menu .................................................................................... 67
A.4 Tools Menu ................................................................................... 68
A.5 Help Menu ..................................................................................... 68
9. Index..................................................................................................... 69

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Contents SPECTRA V3 - RESULTS MANAGER

iv DOC-M80-EXX109 V1 — 01-2014
1. Introduction
The aim of the RESULTS MANAGER is to format, monitor, find, show, print and export the re-
sults stored in the Measure Database (Measure.MDB). The three main modes available are the:
 Edit mode: defines the filters for searching results and the formatting parameters for
displaying and printing the results.
 Monitor mode: automatically displays on the screen the evaluation results given by the
SPECTRAplus automatic evaluation program (QUANTEVL) at completion of the
measurement of a sample
 Show/Results mode (query): displays the results found in the Measure database using the
filters defined in the Edit mode (date, sample name, measurement method...).
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Introduction SPECTRA V3 - RESULTS MANAGER
6 DOC-M80-EXX109 V1 — 01-2014
2. General
2.1. Screen Layout
The main screen of the RESULTS MANAGER is composed of one or several views that are
arranged in tab pages. All available kinds of view will be described in the following sections.
If the application is closed or if a different user logs in, the views that are currently displayed, will
be stored automatically. These settings are retrieved automatically during the user’s next log-in.
Figure 1: RESULTS MANAGER screen
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General SPECTRA V3 - RESULTS MANAGER
2.1.1. RESULTS MANAGER Kinds of View
LAUNCHER view
Figure 2: LAUNCHER screen
The LAUNCHER view allows easy access to basic functionalities like opening views and moni-
tors. It can be opened from the View menu.
The LAUNCHER view shows all the available views. Buttons on the right can be used to perform
actions on a selected view.
Table 1
Button Description
Opens the results view
Opens the monitoring view
Opens a new view with default settings
Opens the formatting/specification view
Deletes the selected view
Allows searching for results in another database (Archive database)
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SPECTRA V3 - RESULTS MANAGER General
Results view
The Results View displays results gained by a query. The results found and their layout depend
on the settings defined in the Specification/Formatting view. Results are not automatically up-
dated.
Figure 3: Results view
Formatting/Specification view
The Formatting/Specification view offers user to set formatting for results display and filters for
results search.
Users can switch between Results view and Formatting/Specification view via the Results/Edit
button.
Figure 4: Formatting/Specification view
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Archive view
The Archive view is results view for a search in a non-default (archive) da-
tabase.
General view
The General view allows setting global defaults for new views. It is
opened by selecting the Edit defaults command on the View menu.
2.1.2. Storing the Screen Layout
The views this is to say the screen layout with the different tabs can be stored in a file. To do so,
A click the Store Views command on the File menu.

 The views will be stored in a Screen Layout file ‟.RMSL″.
Stored views can then be retrieved by clicking the Load Views command on the File menu and
browsing the desired Screen Layout file.
2.2. Saving View Formatting/Specification
To save any changes made to view settings,
A click the Save button.
If the changes are to be saved to a different specification,
A use the Save As button.

 A new view specification name will be required.
To reset changes and load the last saved version of the view specification,
A click the Reload button
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2.3. Managing User Rights
Views that users can see when they start RESULTS MANAGER can be predefined. To do so,
A click the Setup Shift command on the Tools menu

 The Setup shift dialog box will be opened.
Figure 5:
The current view can be protected from or assigned to a group of users by selecting the appro-
priate checkboxes.
2.4. Customizing Tables
All tables can be customized. Columns can be moved, removed, sorted, etc. They can also be
copied to clipboard.
Customizing columns
To change a column position,
A drag and drop it to another position.

To customize a column
A right-click the column header:

 the related contextual menu will be displayed.
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Figure 6:
Available options are described in the following table:
Table 2:
Command Description
Sort Ascending Self-explanatory
Sort Descending Self-explanatory
Clear Sorting Cancel the Sort Ascending/Descending operation
Remove This Column Remove the column from the display
Column Chooser To choose the columns to be displayed. See below for details
Best Fit (all columns) Click to make all the columns fit the text
Fit to width Fit all columns on the display
Best Fit Click to make the selected column fit the text
Group when sorting Group column information by value when sorting
Fix Fix column position on the table
Columns can also be removed from the display using a drag-and-drop operation.
To use the column chooser:
A Click the Column Chooser command to display the Customization box.
Figure 7:
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To remove a column from the table,
A click the column header and drag it to the Customization box;

― or ―
to add a column to the table, drag it from the Customization box to the column header
where it is to be inserted.
Copying to clipboard
To copy data to the clipboard:
A Select the rows to be copied.
B Right-click to display the Copy value command.

 All visible columns will be copied with header.
C Click the Copy value command.
D Data can then be pasted to a spread sheet for example.
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3. How to Define the Parameters to be
Shown
In the Query section of the left navigation bar, the user will be able to choose which parameters
and compounds will be shown on the display. This step is required only if the user wants to add
columns in addition to the default ones. If the user only wants to display the compounds concen-
trations, this step can be skipped.
Figure 8:
3.1. Defining the Shown Parameters
Clicking Shown Parameters will show all the properties the user can choose to show on the
display.
 The Common Property list lists the properties common to all measurements such as the
sample name, the creation date, the measurement operator, etc.
 The Custom Property list lists all the additional properties found in the Measure database.
These are properties defined in definition files and already used for some measurements
such as the Time scale or the LOI.
 The Module/Calculation list lists the basic calculation properties, such as the Sum or
Compton, and the imported modules.
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How to Define the Parameters to be Shown SPECTRA V3 - RESULTS MANAGER
Figure 9: Selecting shown parameters
To select the parameters to be shown on the display,
A select the corresponding check boxes.
Figure 10:
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SPECTRA V3 - RESULTS MANAGER How to Define the Parameters to be Shown
It is possible to add or to retrieve from other sources properties that are not yet in the results
database. To do so:
A Click the Add button at the bottom of the Shown parameters lists.
 The Add new columns dialog bow will be opened.
Figure 11:
B Select the Parameter Kind in the corresponding drop-down list to define the source:
To define the SAMPLE DEF Files:
C Browse the SAMPLE DEF File (.def file) containing the parameters you want to add
D Select the desired parameters in the list of imported parameters.
Figure 12:
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To define the Modules Libraries:
E Browse the .MLB file containing the modules you want to add.
F Select the desired modules in the list of imported modules.
Figure 13:
To define the Module Name:
G enter the module name.
To define the User Input:
H enter the input name and
I select the Data
J Type in the drop-down list.
To add the selected or entered parameter(s) to the appropriate property list
K Click OK.
 They will be checked automatically.
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SPECTRA V3 - RESULTS MANAGER How to Define the Parameters to be Shown
3.2. Defining the Shown Compounds
Clicking Shown Compounds will allow the user to choose the compounds to be shown on the
display.
Figure 14: Selecting shown compounds
The Compound columns mode determines how the RESULTS MANAGER decides which com-
pound columns should be displayed. Three modes available:
Detect mode
In Detect mode the viewed compounds are automatically retrieved. Automatic retrieval means
that new compound columns will be added to the results table when necessary. As soon as a
result contains a compound it will appear in the table. In that mode users cannot set the se-
quence of compound columns manually. There can be only set one formatting that applies to all
compound columns.
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Preset mode
The Preset mode allows selecting the compounds individually. This mode is the one generally
used.
The periodic table control is used to add or remove the key elements to the list of available
compounds. Only compounds that are marked as red will appear in the Compounds selection
list.
Compounds that are checked in the selection list will appear in the final selection that is shown
at the right side of the editor.
When an element is added to the choice, one item is already selected. This can be either the
pure element or the default oxide. The selection box inside the periodic table determines which
one.
E.g.: Clicking on the Aluminum button when Pure Element is selected, adds Al and Al2O3 to
your choices and selects Al; clicking on the Aluminum button when Std. Oxide is selected, adds
Al and Al2O3 to your choices but selects Al2O3.
Above the list of compound choices users can additionally filter for pure elements, oxide and
special. The latter one lists all compounds that are neither detected as elements or oxides. If the
filter is set to All compounds, all compounds are of the element selection are included in the
available choices. Note that the filter setting does not affect the selection. If some pure elements
are selected, they stay selected when the "Std oxide" filter is activated.
There are two buttons Select All and Deselect All that can be used to select and deselect all
entries that are visible in the choice list. Entries that are not in the choice list are not affected.
E.g.: To deselect all Pure Elements in your formatting method,
A activate the Pure Element filter and then
B click Deselect All.

 The Delete Selection button clears the selection of compounds.
The Create New button allows the creation of any compound that is not available in the selec-
tion.
From Z mode
The From Z mode it is a mixture of both modes. When selecting an element all corresponding
compounds with that key element are added to the results. It can be useful when the reported
compounds are different from the calibrated compounds and for QUANT EXPRESS measure-
ments.
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4. Monitoring Mode: Viewing Results
A view with results can be shown either in monitoring mode or in query mode. In query mode the
view is only updated when the Refresh button is clicked or if users switch to the view settings
and back.
The monitoring mode updates its views automatically. Querying is disa-

bled in monitoring mode. Views in monitoring mode can be identified by
the icon on the tab header.
Note
Use the monitoring mode when an automatic results display is required.
Use a query view when searching for specific results.
A monitoring view can be opened by
A right clicking on the tab header of a view and selecting the monitoring mode.
Figure 15:
B Figure Right clicking again switches the view back into Query mode.
It can also be opened from the LAUNCHER view by
C clicking on the Monitor button.
Figure 16:
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Monitoring Mode: Viewing Results SPECTRA V3 - RESULTS MANAGER
Figure 17:
The results display is affected by all the settings, layout settings or filter settings, defined in the
Edit mode for the current view.
The Validate, Invalidate and Action buttons are available as in the Query View. See section
5.2 “Displaying the Search Results”, page 33 for their description.
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5. Query Mode: Searching for Results in the
Database
To search for results in the Database, RESULTS MANAGER is usually started from SPEC-
TRAplus LAUNCHER by clicking the Results button.
Figure 18: List of specification views
The user will first have to choose a view in the list and then set search criteria in the Edit mode.
The matching results will be shown in the Results mode.
The user will be able to choose a Detail view to be displayed and to perform action on selected
results.
Note that in Results (Query) mode the contents of the view are not updated automatically. The
view can be refreshed automatically by
A clicking the Refresh button.
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Query Mode: Searching for Results in the Database SPECTRA V3 - RESULTS MANAGER
5.1. Setting the Search Criteria
Figure 19: Setting the search criteria
The Filter section contains represents all settings that restrict the results by some criteria such
as the sample name. The different filters are applied at the same time. The more filter criteria
set, the more restrictive the results will become. A small icon reports whether any filter criteria
have been set on this page.
Filter is set
Neutral settings
Any changes made in the specification view can be reviewed immediately by returning to the
results view. To switch to the results view,
D click the Results button.
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SPECTRA V3 - RESULTS MANAGER Query Mode: Searching for Results in the Database
5.1.1. General Search Criteria
This section allows the user to set general search criteria.
Figure 20: Setting the general search criteria
The general search criteria are described in the following table.
Table 3
Criterion Description
Search space
Decide whether all samples or just unknowns, control samples
Samples
or drift correction samples should be shown.
Decide if only the measured specimens, the specimens whose
Measurements measurements have not been finished (Pending, aborted or
erroneous jobs) or both should be queried.
Decide if only the evaluated specimens or the non-evaluated
Evaluations
samples or both should be queried.
Decide if specimens valid and/or invalid and/or not marked
Not marked, Valid, Invalid
should be queried
Display Multiple measure- If the same sample name was used several times decide if all or
ments of the same sample the most recent result should be displayed.
Display Multiple evaluations If the same sample was evaluated several times decide if all or
of the same sample the most recent result should be displayed.
Select in which order the results should be retrieved from the
database and thus displayed in the table. The order can be as-
cending or descending.
The sorting criteria offered are:
Sorting
◦ Time measurement started
◦ Time measurement finished
◦ Time of creation
◦ Time of evaluation
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5.1.2. Application Filter
Figure 21: Selecting the applications used for filtering
Either all results can be displayed regardless of the Application, or specific applications can be
filtered.
With the second option a free text can be entered. This text will be matched with the application
entry during the database search. This search uses wildcards. Use “*“ to indicate that there
might be optional additional characters, use “?” to indicate one unknown additional character.
E.g.: The string APPLICATION_* delivers all applications named APPLICATION_ but also AP-
PLICATION_2, APPLICATION_CEMENT
Alternatively, one or several applications can be selected from the list of names that have been
detected in the database.
When the Selections Source is “Results” the applications are taken from the measure.mdb.
When the source is Applications the list of applications is taken from the evm files that can be
found in the SPECTRAplus installation.
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5.1.3. Measurement Method Filter
Either all results can be displayed regardless of the measurement method, or specific meas-
urement methods can be filtered.
The same search options are offered as in the Application filter settings. See section 5.1.2
“Application Filter”, page 26.
When the Selections Source is “Results” the method names are taken from the measure.mdb.
When the source is Applications the list of measurement methods is taken from the mm files that
can be found in the SPECTRAplus installation.
5.1.4. Sample Name Filter
Either all results can be displayed regardless of the sample name, or specific sample names can
be filtered.
The same search options are offered as in the Application filter settings. See section 5.1.2
“Application Filter”, page 26.
5.1.5. Formatting Method Filter
Either all results can be displayed regardless of the formatting method (WZM), or specific for-
matting methods can be filtered.
Table 4
Option Description
All view specifications No view specification restriction.
Only show results that should be formatted with the
This view specification
current view specification.
View that matches the following name Wildcard search for view specification.
Restriction to the view specification names selected
Views from the following list
in the list. Multi-selection is available.
Only the “Results” Sources selection is relevant here.
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5.1.6. Time Spans Filter
The results can be filtered by the time the measurement was created, the time the measurement
has finished or the time it was evaluated.
Figure 22: Setting the creation/measurement end/evaluation time criteria
The following options are given for the creation/end time of measurement:
Table 5
Option Description
All No time restriction.
Limit search to the measurements that have been created/measured
Today
today.
Limit the search to the measurements that have been creat-
This week
ed/measured/evaluated this week (starting on Monday).
Limit the search to the measurements that have been creat-
This month
ed/measured/evaluated this week (starting on the first).
The Last… Limit search to a specified number of hours, days, or years.
Search to the period between two dates (given dates are included in
Between… and …
search).
Note
When a measurement is aborted, no finishing time is supplied to the database. To
display these measurements, the filter should be set to the time of measurement
creation.
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5.1.7. User Filter
It is possible to filter the search results by the user who has created, started or evaluated the
measurement.
Figure 23: Setting the user search criterion
The options are:
Table 6
Option Description
Anyone No user restriction.
User logged in at time of
Limit results to the ones of the user who is currently logged
query
Limit the results to the ones of the specific user(s) selected in
Specific user the list. The list contains all names that are registered in the
database.
Depending on current user rights the operator filters may be overridden. Users that are not al-
lowed to see other users will always only see their own results regardless of the settings here.
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5.1.8. Comment Field Filter
Constraints can be put on custom property (comment) fields that are selected in the Shown pa-
rameters section for query and display, see Figure 8, page 15 in section 3 for more details.
These can be defined in the comment field filter editor.
Figure 24: Comment field filter editor
This editor lists the shown custom properties. By default they are ignored. The filter settings are
described in the following table:
Table 7
Setting Description
Ignore No property restriction.
Must be included in RESULTS MANAGER checks whether a result contains the property.
results If not the result is omitted.
Exact match Checks for an exact match of a text. Only available for text properties.
Checks for a similar text using wildcard search. Only available for text
Similar
properties.
Checks whether a value is within certain limits. Only available for nu-
Use range merical properties. Note that checking against a lower and an upper
threshold can be turned on or off individually.
If several filters are set, a choice is available how to combine these criteria.
 All criteria have to apply to the results (Connecting with AND). In this case setting
several filters makes a search more restrictive.
 At least one criteria have to apply to the results (Connecting with OR). In this case
setting several filters makes a search less restrictive.
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5.1.9. Compound Filter
Constraints can be put on compounds that are selected in the Shown compounds section for
query and display, see section 3.2 “Defining the Shown Compounds”, page 19 for more details.
These can be defined in the compound filter editor.
Figure 25: Compound filter editor
This editor lists the shown compounds. By default they must be included in results. The filter
settings can be set for each compound individually. They are described in the following table:
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Table 8
Setting Description
Ignore No property restriction.
RESULTS MANAGER checks whether a result contains the
Must be included in results
compound. If not the result is omitted.
RESULTS MANAGER checks whether a result contains the
compound with the selected state(s) regarding the concentra-
tions limits:
◦ Not checked
Use limits ◦ In Tolerance
◦ Warning Range
◦ Intervention Range
If not the result is omitted.
Checks whether a value is within certain concentration limits.
Use concentration range Note that checking against a lower and an upper threshold can
be turned on or off individually.
Checks whether a value is within certain intensity limits. Note
Use intensity range that checking against a lower and an upper threshold can be
turned on or off individually.
If several compound filters are set, a choice is available how to combine these criteria.
 All criteria have to apply to the results (Connecting with AND). In this case setting
several filters makes a search more restrictive.
 At least one criteria have to apply to the results (Connecting with OR). In this case
setting several filters makes a search less restrictive.
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5.2. Displaying the Search Results
To start the search in the database and display the found results, switch to the Results mode by
clicking the Results button. Only the results matching the search criteria will be displayed. The
results will be displayed with the layout defined in the Display section, see section 6 “Edit Mode:
Customizing the Results Layout”, page 35 for more details.
Figure 26: Displaying the search results
In this results view several features are available as described below.
Detail view
The user can choose a detail view to be displayed in addition to the results table in the details
drop-down list. See section for each detail view description.
The Placement button allows the user choosing where the detail view is
placed in the window.
Validate/Invalidate
The user can validate or invalidate selected results by clicking the Validate or Invalidate button.
Validate is generally used for results for which the user considers the analysis was performed
normally.
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Invalidate is generally used for redundant results (i.e. measurement performed several times to
check), false results (problem with the spectrometer, the preparation...).
Action button
The action button at the top right allows the user performing this action on selected results. The
available actions are described in the following table.
Table 9:
Action Description
Export text file Exports the results to a text file
Export as RTF Exports the results to a RTF file
Calls EVAL2 to allow an interactive quantitative analysis of the se-
Quantitative Analysis
lected measurements
Calls EVAL2 to allow an interactive qualitative analysis of the select-
Qualitative Analysis
ed measurements
Removes the selected results from the database and moves tem to
Archive Data
an archive database
Batch Evaluation Calls an automatic evaluation of the selected measurements
Calls either an automatic or interactive evaluation but allows modify-
Edit and Evaluate
ing user inputs first
Create Group Creates a group containing the selected measurements
Text Size
The size of the font of displayed results can be changed using the Size
slider. Move the slider upwards to increase the font size.
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6. Edit Mode: Customizing the Results
Layout
At completion of the measurement, the sample attributes, concentrations and intensities are
stored in the Measure.MDB database. RESULTS MANAGER makes it possible to select, re-
name and format sample attributes stored in:
 the Measure.MDB database.

 the template file used in LOADER before launching the measurement.
 a module file that contains calculations on the resulting concentrations.
When creating an application step by step, RESULTS MANAGER is normally started from AP-
PLICATION WIZARD (see the APPLICATION WIZARD manual for more details). In the Results
Formatting folder:
A click the Create button to automatically create a results formatting (WZM file) with default
parameters. This formatting can be used directly.
B click the Edit Button to modify the formatting

— or —
click the Select button to select an existing Results format method (WZM file).
Figure 27: Results Formatting folder in APPLICATION WIZARD
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Edit Mode: Customizing the Results Layout SPECTRA V3 - RESULTS MANAGER
When editing the results formatting, RESULTS MANAGER will be started.
Figure 28: RESULTS MANAGER screen
Note
It is also possible to start RESULTS MANAGER in standalone mode, e.g. to create a
formatting for a measurement method without calibration (standardless method),
from SPECTRAplus LAUNCHER by clicking the Results button.
The layout of the results is customized from the Display area on the left navigation bar.
Figure 29:
Note
It is possible to create a default view automatically customized for viewing evalua-
tions of a specified measurement method or application using the Import... button.
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SPECTRA V3 - RESULTS MANAGER Edit Mode: Customizing the Results Layout
6.1. Defining the Results Formatting
The formatting editor can be called by selecting Display → Formatting on the left navigation
bar.
Figure 30: Formatting editor
The editor contains a table that lists the columns that are retrieved from the database and are
going to be displayed in the main results table.
The shown parameters and compounds can be modified from the Query section on the left nav-
igation bar. See section 3 “How to Define the Parameters to be Shown”, page 15 for more de-
tails. When modifying the shown parameters and compounds, the table columns will be modified
accordingly.
6.1.1. Changing the Display Name
The original name is the property/parameter name as retrieved from the database. The user can
use a different name for the results display. To do so, enter the desired name in the Display
Name text box.
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6.1.2. Setting the Visibility
A Click the Visibility text box to display the corresponding drop-down and
B select the desired option.

 Four options are available:
◦ No: Column is not visible in main results table.
◦ Yes: Column is always visible in main results table.
◦ Fixed: Column is always visible and stays in the display when the user scrolls large
tables horizontally.
◦ Auto: Column is only visible when there is a result in the set of results that displays a
value in the corresponding column. If the column is empty for all results it will be
removed from view.
6.1.3. Selecting the Unit
A Click the Unit text box to display the corresponding drop-down and
B select the desired option.

 Four options are available:
◦ Percent: the compound concentration will be given in %.
◦ PPM: the compound concentration will be given in PPM.
◦ None: the compound concentration will be given without unit.
◦ Auto: the unit selected will depend on the parameters set in the Automatic formatting
area below the table.
Figure 31:
The threshold gives the concentration value to determine if a compound can be considered as a
trace or a major compound. Then the units are defined for Trace and Major compounds.
If you want to use another unit than those presented, or if you want to create your own format,
A click Define Types/Units... on the Tools menu.

 The Type formatting dialog bow will be displayed.
B Go to the Units section.
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Figure 32:
Choosing an existing unit
On the desired unit row,
A select the Conc. checkbox and/or Intensity checkbox to add this unit for concentrations or
intensities or both (Other is selected by default). Then
B click OK.
Creating a new unit
A Click the Add button. A new row will be added to the unit table.
B Enter the unit name in the Name column.
C Enter the Unit string.
D Enter the Factor value. The result will be multiplied by this value. For example, the factor is
100 for %, 1,000,000 for PPM.
E Select the Conc. checkbox and/or Intensity checkbox to assign to add this unit for concen-
trations or intensities or both. Other can also be selected.
F Click OK.
6.1.4. Setting the Format
Each kind of result column supports a set of formatting that can be created and modified in the
Formatting Type editor (called from Tools menu). The user does not normally have to modify it.
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6.1.5. Setting the Number of Digits
The digits of the floating point numbers can be set. Depending of the formatting this is either
interpreted as the number of significant digits or the number of decimal places. This column is
greyed out for columns that represent not a floating point number.
If the selected Format is (auto), the number of digits or significants will be taken from the values
defined in the Automatic formatting area for Trace and Major compounds.
Note
Some settings can be changed for several compounds or parameter at once by mul-
ti-selecting them and defining them using the drop-down lists below the table.
6.1.6. Changing the Sequence
The sequence of the columns can be changed using the arrow buttons on the right.
Table 10
Button Description
Move selection to the top
Move selection up
Move selection down
Move selection to the bottom
Sort selection alphabetically or by atomic number
6.1.7. Automatic Ordering
Automatic ordering of detected compounds
If in the Shown compounds section the Compound columns mode is set to Detect (see section
3.2 “Defining the Shown Compounds”, page 19 for more details), the Ordering of detected
compounds drop-down list allows selecting the way the compounds will automatically be or-
dered. Select the desired option in the drop-down list:
 Order of creation
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 Alphabetically
 Atomic Number
Sorting compounds by their concentrations
Compounds can be sorted by their concentration. This order is not known beforehand and has
to be determined on each result individually. Therefore it is only available in the LOADER view
or in individual result views. It is not available in the main result table.
Sorting by concentration can be activated in the Automatic Ordering section by selecting the
Sort by concentration in detail view check box. This by default sorts all compounds by their
concentration. If some compounds should not be sorted the number of compounds on fixed po-
sitions can be raised.
The information whether a compound is on a fixed position or not can be seen in the editor ta-
ble. If no index number is shown at the beginning of the row, the compound is sorted by concen-
tration in detail views.
6.1.8. Editing Defaults
The user can edit defaults used for detected concentrations, detected intensities and default
values. To do so,
A click the Edit default button and
B modify the parameters as desired.
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6.2. Defining the General Appearance of the Results

View
The user can customize the general appearance of the results view. It is mainly about defining
what will be displayed in addition to the results table.
To define the general appearance of the results view,
A go to the Query menu of the left navigation bar
B select Results Display Appearance
Figure 33: Formatting editor
6.2.1. Defining a Detail View
The user can choose a detail view to be automatically displayed in addition to the results table in
the monitoring view or query view.
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By default no detail view is selected: (none) is selected in the Detail View drop-down list. Select
the desired detail view in the drop-down list and then decide whether the results view should be
split horizontally or vertically by selecting the Horizontal or Vertical radio button.
The user can choose between five details views. Each one will be described below.
Compound statistics View
This view is used to display statistics and trends. It can only be displayed if several results or
repeated measurement results are selected.
Figure 34: Compound statistics view
The following table describes the statistics table columns.
Table 11
Column Description
Show Show graphics
Average Average value of the selected results
Deviation Standard deviation of the selected results
Rel.Deviation Relative deviation of the selected results
Min Minimum value of the results
Max Maximum value of the results
Minimum value shown in the graphical view (only visible when view is set
View Min
individually)
Maximum value shown in the graphical view (only visible when view is
View Max
set individually)
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The compound statistics view displays a table with statistics for each compound but it is also
possible to display the values graphically by selecting the Show checkbox as shown on the fig-
ure above.
Note
The table can be copied and pasted to a spread sheet using the Ctrl+C (Copy) key
combinations to copy it to the clipboard.
The graphics can be configured by opening the Edit View menu above the statistics table.
Figure 35:
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Table 12
Command Description
Concentration or Intensity: Select whether concentrations or in-
Parameter
tensities should be taken as results in the statistics and graphics.
Select the kind of graphic displays in the drop-down list:
◦ Curve: Continuous Curve
Drawing Style
◦ Points: Points only
◦ Lines: Vertical lines
Display Limits Check to display the limits

Select whether all graphics should be displayed in one diagram or
in several ones. If Single plots is not checked, a new diagram is
Single Plots
added for each compound which has the Show check box select-
ed.
Select the X axis:
◦ Sequence No: Counts the results and displays the
sequence number of the result. The results are sorted by
evaluation time and are displayed equally spaced.
X Axis
◦ Evaluation Time: The results are sorted by evaluation time
and the X axis is representing the time scale. In this mode
the space between subsequent results reflects the time
passed between the evaluations.
Display Moving Aver-

Check to display the moving average.
age
Arranged values Set the number of subsequent results used for moving average.
Select the Y axis scaling:
◦ [Min-Max]: Based on minimum and maximum result value
◦ [0-Max]: Between 0 and maximum result value
Scaling
◦ 3σ: Based on 3σ deviation.
◦ Individual: Can be set for each value individually using the
view min and view max columns
Display Deviation Check to display the deviation lines.

Toggles between a horizontal and vertical arrangement of the sta-
Flip
tistics table and the graphics display.
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Charts View
This view is used to display the compound concentrations as pie or bar charts. Select the type of
chart to use for the display in the drop-down list.
Figure 36: Chart view
Table 13
Column Description
If the Active checkbox is cleared the compound will be removed from the dis-
Active
play and added to the Other section of the graphics.
Value Concentration value
It is possible to set a threshold for the compound display. Values that fall below this threshold
are automatically no longer listed and go into the Other section. To do so, enter a threshold val-
ue in the Auto Merge text box and click the Auto Merge button.
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Compound List View
The compound list displays the results in the same way as the LOADER does.
Figure 37: Compound list view
The user can switch the display to intensities by right-clicking the table and selecting Intensi-
ties.
Evaluation Report View
The evaluation report combines a view of the evaluated concentrations with a view of the meas-
urement conditions.
Figure 38: Evaluation report view
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The graphical view displays the range containing the peak of the element currently selected in
the compound table.
When clicking the Auto zoom selected button, the zoom will automatically be done on the se-
lected element line as shown in the picture above.
The Join in graphics button allows combining all the ranges to have a global view.
Other elements lines can be displayed by clicking the Browse button and selecting the de-
sired elements in the periodic table that will be displayed.
The Evaluation Report is actually useful to prepare an “automatic” report for printing. This report
will be used for printing if Evaluation report is set as Printout view in the Printing section, see
section “7.1 Defining the Type of Printout”, starting on page 53 for more details. The evaluation
report is mainly used for QUANT EXPRESS results.
The evaluation report can be composed of the following parts:
 Sample information (Measurement properties)

 Measurement conditions
 Compound overview
 List of details for each compound including graphical view of measurement of each
compound
 Graphical views of scans/measurements
The printout can entirely be configured in the Configure Report Properties dialog box opened by
clicking the Report Settings button.
Figure 39: Defining the report settings
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Each area of the dialog box corresponds to a part of the evaluation report. To configure the
evaluation report, proceed as follows:
A Select the parts you want to add to the report in addition to the Measurement Properties part
by selecting the corresponding check box:
◦ Compound Table
◦ Measurement Conditions table
◦ Detailed View
◦ Crystal Views
◦ Global keV View
The parts which are not checked will be greyed.
B For each selected part, select the parameters to be displayed in the report.
C For each selected part, you can modify the parameters display order using the arrow but-
tons.
D If the Detail view is selected, you can choose to display the measurement and the zoomed
measurement for each compound.
E Click OK.
Xrf Measurements View
This view shows the measurement and table containing the measurement conditions.
Figure 40: Xrf measurement view
The Show checkbox allows turning the display of the range on or off.
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It is possible to display other elements lines by clicking the Browse button and selecting the
desired elements in the periodic table that will be displayed.
6.2.2. Other General Appearance Features
Defining the Number of Results Displayed in Monitoring Mode
The user can choose to limit the number of results displayed in monitoring mode. To do so, se-
lect the Limit by max count option and enter the maximum number of results displayed in mon-
itoring mode. The most recent results will be displayed.
Figure 41:
Selecting the Formatting of Results
Select whether this individual formatting or the current formatting (the one that is specified in this
view) should be used in the details views.
Setting the Preferred Action
Select the action button that will be displayed by default in the results view.
Table 14
Action Description
Export text file Exports the results to a text file
Export as RTF Exports the results to a RTF file
Calls EVAL2 to allow an interactive quantitative analysis of the se-
Quantitative Analysis
lected measurements
Calls EVAL 2 to allow an interactive qualitative analysis of the se-
Qualitative Analysis
lected measurements
Removes the selected results from the database and moves tem to
Archive Data
an archive database
Batch Evaluation Calls an automatic evaluation of the selected measurements
Calls either an automatic or interactive evaluation but allows modify-
Edit and Evaluate
ing user inputs first
Create Group Creates a group containing the selected measurements
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6.3. Defining the Limits Highlighting in the Results
If concentration limits were set with the program SPECMANAGER, the user can choose to dis-
play the results out of these limits with specific styles (font, color, etc), e.g. display a concentra-
tion in red when it is out of the concentration range.
To define the limits highlighting in the results,
A go to the Limits Highlighting section via the Display menu of the left navigation bar.
B Select Determine online from preset limits in the drop-down list so that
 RESULTS MANAGER checks if concentrations limits are set and defines if limit states
should be highlighted in the results.
The styles used for highlighting the results are defined in the Global Visualization Settings. See
section 6.4 “Defining the Appearance of Texts in the Results”, page 51 “
6.4. Defining the Appearance of Texts in the Results
The information about the appearance of text is displayed in the results can be configured in the
global visualization settings. This applies both to standard text and highlighted text. Highlighted
text is used to mark errors or limit violations. Note that these settings are global. They are ap-
plied automatically to any view that is displayed in the RESULTS MANAGER. The user can use
different settings for viewing and printing.
To access the global visualization settings,
A go to the Tools menu in the main menu
B select the Global Visualization settings… command.

 The Type Formatting dialog box will be displayed.
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Figure 42: Defining the global visualization settings
The State defines to which kind of value a display setting should be applied. As long as there is
no limit highlighting or error states involved, the Not checked state is the only one that is in use.
The Nominal, Low Warning, Low Error, High Warning, High Error states represent limit check or
limit violations.
There are two additional states, Undefined and Error, to mark certain error states.
The following describes the configuration options that can be applied to each individual state:
Table 15
Option Description
Text Color Color of the text
Background color Color of the background.
Font used to write text. That includes font name, size and bold and
Text Font
italic styles.
Prefix Text A text that is written before the value.
Postfix text A text that is written after the value.
Suppress value If this is checked the value is hidden
Test Preview of the text formatting
Icon Icon to be shown additionally to the text.
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7. How to Print Results
7.1. Defining the Type of Printout
Before printing results the user has to set the type of printout. Else an error message will prompt
him/her to set one.
Figure 43:
To define the type of printout switch to the Edit mode.
A Select Report Settings in the Printing section of the left navigation bar.
 The Report Settings editor will be displayed.
Figure 44: Selecting the type of printout
Select the desired Type of printout in the drop-down list. The following types of reports are
supported:
 Result Rows
 Result Columns
 RTF Report
 Detail View
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How to Print Results SPECTRA V3 - RESULTS MANAGER
7.1.1. Result Rows Report
Results Rows Reports print out the contents of the results as rows. This kind of report is very
convenient when printing out large sets of results with only a few parameters.
Figure 45: Setting the Result Rows printout
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SPECTRA V3 - RESULTS MANAGER How to Print Results
Table 16
Setting Description
Maximum number of re- When printing out automatically the maximum number of
sults used on automatic results is the number of results that are printed in one
printout printout.
Vertical lines Sets which vertical lines of the table should be printed.
Horizontal lines Sets which horizontal lines of the table should be printed.
Appearance
Shaded headers Sets whether headers are shaded or not

Header font Sets the font of the header.
Cell font Sets the font of the cells.
Word wrapping Sets the maximum number of word wraps in a cell.
Fit columns in one row Fits each results in one row
Distribute columns on
several rows When several rows should be used there is the option to
display the columns in several rows, or to use several ta-
Distribute columns on
Layout
bles to cover all columns.

several tables
If tables are right bound they span the complete width of
Right-bound tables
the page.
If this option is active the column sizes are enlarged to fit
Auto-size columns
the contents of the text.
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7.1.2. Result Columns Report
Result Columns Report print out the contents of the results as a column. This report is very con-
venient when printing out few results on one page with a large number of parameters.
Figure 46: Setting the Result Columns printout
The configuration options are the same as in the result rows. The Column layout options allow
configuration of the column widths. The first column is the parameter name column which can
be configured separately from the rest. Sizing can be based on % or on mm.
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7.1.3. RTF Reports Report
Two options are available for RTF reports.
RTF report from RTF file
In this case the report is configured from a RTF template file. This file is specified using the
Browse button.
RTF report
Selecting the RTF report option shows an embedded editor. All properties that are used in the
current view specification can be put into the report as macros. They appear in the macro list.
Clicking one macro entry includes it at the current position of the editor cursor.
Figure 47: RTF editor
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7.1.4. Detail View Report
Some of the detail view support printing out: Compound statistics, Charts and Evaluation report
views.
A Select the detail view in the Printout view drop-down list.
Figure 48: Setting the detail view printout
7.2. Defining Another Results Formatting for Printing
Usually the choice and formatting of printed columns for display and printout are the same. If
both should be different this can be configured in the Printed Parameters section.
If the option Use different layout for printing and exporting is checked, individual formatting
is allowed. The formatting editor is opened and the results formatting can be set as described in
section 6.1 “Defining the Results Formatting”, page 37.
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7.3. Previewing the Printout and Printing
Once the type of printout defined, selected results can be printed by clicking the Print Preview
Selection command on the File menu. The print preview window will be opened.
Figure 49: Print preview
The window displays a preview of the printed pages. The print settings can be configured in a
set of tabs on the right of the preview: Page Setup, Header/footer, Parts and Watermark.
A Select the desired settings and
B click the Apply button to apply them to the current document.

 A report layout corresponding to the selected settings can be saved and be applied to an-
other document:
C Click the Save button to display the New Report Layout dialog box.
D Enter a name for the New Report layout.
E Click OK.
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Figure 50:
To reuse a layout in future previews the name can be selected in the selection box.
7.3.1. Report Layout Tab
Figure 51: Setting the report layout
In the report layout tab the following properties can be set:
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Table 17
Property Description
Paper Type of paper
Orientation Default orientation of all report parts: portrait or landscape
Margins [mm] Margins for the top, bottom, left and right in mm
Title Font Font to be used for displaying part titles.
Header Font Font to be used for displaying headers.
Standard Font Font to be used for displaying all text that is not configured otherwise.
7.3.2. Header/Footer Tab
The Header/Footer tab allows setting formatted text as header and footer.
Figure 52: Defining a header/footer
To define a header/footer:
A Select one the following options:

◦ Never: No header/footer will be printed in the document.
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◦ First Page: The header/footer will be added only to the first page of the document.
◦ Always: The header/footer will be added to all the pages of the document.
Three list boxes appear below these options. Each list box is associated with a part of the page
header/footer. For example, the list box on the left corresponds to the left part of the page head-
er/footer.
To create or modify items in the lists
B Click the Edit button.

 The Edit dialog box will be displayed.
Figure 53:
A wide range of formatted elements are supported in header and footer including various font
sizes, images, tables.
In the right area of the text editor some macros are available. These macros are replaced during
printing time. Available macros include Page Number and Current Date.
C Click OK.
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7.3.3. Parts Tab
A report can be composed of several parts. In the Parts tab the printout of these parts can be
changed.
Figure 54: Selecting the parts to be printed
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The parts overview table contains the following settings:
 Caption: Title of the part. This can be changed.

 Orientation: This is usually the default orientation of the report that has been set in the
Report Layout Tab. It can be overridden for an individual part.
 Visible: Parts can be made invisible and thus included from the printout.
 Type: The type displays information whether the part is a table or image.
Depending on the type of part additional layout properties might be changed. These properties
can be set in the type of printout as well. See section “7.1 Defining the Type of Printout” for more
details.
7.3.4. Watermark Tab
The Watermark tab allows selection of an image and printing it out in the background of the
report.
Figure 55: Adding a watermark
To add a watermark:
A Click the Load Image button to load the image to be used as a watermark.
B Select the Size mode in the drop-down list.
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C Select the Horizontal and Vertical alignment.
D Adjust the transparency by entering the desired value or by using the slider.
E To remove the watermark, click the Clear button.
7.4. Printing Results Automatically
The Automatic printing dialog box allows printing the results automatically. It is opened by se-
lecting the Automatic printing command on the Tools menu.
Figure 56: Setting the automatic printing
On the right all the available views are listed as tabs. Each tab shows a table with the results
waiting to be printed.
To activate the automatic printing,
A select the Enable automatic printing checkbox.
 Additionally the Automatic printing dialog box must remain open. It can be minimized.
 The Pause checkbox allows suspending the automatic printing.

The maximum results per page can be modified in the Report Settings by modifying the Maxi-
mum number of results used on automatic printout.
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Figure 57:
The printer name can be changed in the print preview.

Two additional buttons are available:
 Omit Selection: removes selected results from the results waiting to be printed.
 Print now: forces printing selected results.
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8. Appendix
A Menus
A.1 File Menu
Table 18
Command Description
Store Views Save screen layout to a file
Load Views Open previously stored views i.e. screen layout file
Print Preview Selection Open print preview for selected results
A.2 Edit Menu
Table 19
Command Description
Copy Copy selected results to clipboard
A.3 View Menu
Table 20
Command Description
Open View Open an existing view
New View Create a new view from scratch
LAUNCHER Open LAUNCHER view
Edit Defaults Open General view for editing defaults for new views
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Appendix SPECTRA V3 - RESULTS MANAGER
A.4 Tools Menu
Table 21
Command Description
Predefine the views that users see when they start the RE-
Setup Shift
SULTS MANAGER
Define Types/Units… Create and modify formatting types
Define the appearance of texts and in particular the way
Global visualization settings…
checked results are highlighted
Reset the view to the state it was when the user started
Reset all
RESULTS MANAGER
Automatic Printing Print results automatically
Choose to be warned or not about unsaved changes when
Preferences
closing or switching a modified view
A.5 Help Menu
Table 22
Command Description
About Display information about RESULTS MANAGER program
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SPECTRA V3 - RESULTS MANAGER Index
9. Index
A L
Action 34, 50
Automatic ordering 40 Limits highlighting 51
Automatic printing 65
Average 43
M
C Menu
Edit 67
Charts view 46 File 67
Column chooser 12 Help 68
Columns Tools 68
copying 13 View 67
customizing 11 Module/Calculation 15
Common property 15 Monitoring mode 21
Compound list view 47 number of results 50
Compound statistics view 43
Compounds
sequence 40 N
Custom property 15
Number of digits 40
D
P
Defaults 41
Detail view 33, 42, 58 Parts 63
Detect mode 19 Preset mode 20
Print
automatically 65
E preview 59
Printout 53
Evaluation report view 47
R
F
Refresh 23
Filter 24 Report layout 60
application 24, 26 Result columns 56
comment field 30 Result rows 54
compound 31 Results
formatting method 27 invalidate 33
measurement method 27 print 53
time spans 28 validate 33
user 29 Results formatting 37
Format 39 Results layout 35
From Z mode 20 RTF reports 57
G S
Global visualization settings… 51 Screen layout

storing 10
Search criteria 24
Search results 33
H Sequence 40
Shown compounds 19
Header/Footer 61 Shown parameters 15
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Index SPECTRA V3 - RESULTS MANAGER
archive 10
T formatting/specification 9
General 10
Tables LAUNCHER 8
customizing 11 results 9
Text apperance 51 View formatting/specification 10
Text size 34 Visibility 38
U W
Unit 38 Watermark 64
V X
View Xrf measurements view 49
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MODULES
Contents
1. Introducing Module ............................................................................... 3
2. Starting MODULES ............................................................................... 5
3. Managing MLB Files ............................................................................. 7
4. Using MODULES ................................................................................... 9

4.1. Creating a New Module.................................................................................. 9
4.1.1. Step 1: Define the module ............................................................... 9
4.1.2. Step 2: Decide whether the module shall be printed out or not ..... 11
4.2. Editing Existing Modules ............................................................................ 12
5. Printout of Modules ............................................................................ 13
6. Modules in Multilayer Applications (MLQUANT).............................. 15
7. Index..................................................................................................... 17
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Contents SPECTRA V3 - MODULES
ii DOC-M80-EXX109 V1 — 11-2013
1. Introducing Module
Glossary
A module is a value that is computed from the concentration of measured com-
pounds or from other modules.
The computation uses one of the following formula
K    i  Ci
  
Mod  i
or Mod   K    i  C i  K '   j  C j 
K '   j  C j  i  j 
j
in which:
◦ Mod is the module
◦ i, j, K and K’ are constants
◦ Ci and Cj represent the concentration of measured compounds or other modules.
The MODULES program is aimed at defining modules and storing them in a MLB file. When
performing an automatic evaluation after the measurement (with the program QUANTEVL), the
evaluation program computes the modules only if one of the following conditions is fulfilled:
 the name of the MLB file in which the modules to be calculated are stored is the same as the
measurement method (MM file), and the MLB file is located in the directory default directory,
usually
C:\SPECPlus\Libraries\MeasMethods\, or
 the MLB file was declared in an evaluation model (EVM file generated by
APPLICATIONSETUP or EVAL) that has the same name as the measurement method (MM
file).
As the results is printed through a mapping (WZM file created by RESULTS MANAGER), you
have to indicate in the mapping to print out modules. It is done by:
A selecting the MLB file: in the Modules/Input/Database tab,
B click on the Import Module button, and
C browse to the MLB file in the Choose a Modules Library dialog box;
To include the modules in the formatting:
D select the module in the Modules text box and
E click on the Add to output button.
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Introducing Module SPECTRA V3 - MODULES
Figure 1:
When performing an interactive evaluation with EVAL, the evaluation program computes the
modules only if one of the following conditions is fulfilled:
 the MLB file was declared to EVAL, or

 the MLB file was declared in the evaluation model (EVM file generated by
APPLICATIONSETUP or EVAL) that was defined while importing the data.
4 DOC-M80-EXX109 V1 — 11-2013
2. Starting MODULES
You can start MODULES from:
The Start button on the taskbar.
A Click the Start button, and then point to Programs.
B Point to SPECTRAplus, and then
C click User Modules
The Windows Explorer or My Computer:
A by double-clicking the MODULES.EXE icon.
You find MODULES.EXE in the drive and folder that you entered during
Modules.exe icon installation. If you used the default setup, MODULES.EXE is in
C:\ProgramFiles\SPECPlus\
The Windows Explorer or My Computer:
A by clicking on a MLB file icon;

 this file is then automatically opened in MODULES.
MLB file icon
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Starting MODULES SPECTRA V3 - MODULES
6 DOC-M80-EXX109 V1 — 11-2013
3. Managing MLB Files
In MODULES, you can:
Create a new file
A On the toolbar, click on the New button:

 MODULES displays an empty file.
New button
Open an existing MLB file
A On the toolbar, click on the Open button,

 MODULES displays the folder containing the MLB files, and then
Open button
B double-click the MLB file of your choice to open it.
Save a MLB file
A On the toolbar, click on the Save button.
Save button
 If you're saving for the first time, MODULES prompts you to name the
document.
Note
Keep in mind that MLB files must be saved in the directory corresponding to the
value of the User Calculation Methods Path subkey of the
HKEY_CURRENT_USER\Software\Socabim\Spectra Plus\ key in the Windows registry
(by default: C:\SPECPlus\Libraries\MeasMethods\).
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Managing MLB Files SPECTRA V3 - MODULES
8 DOC-M80-EXX109 V1 — 11-2013
4. Using MODULES
4.1. Creating a New Module
To create a new module,
A type in the name of the new module in the Current module for edition text box,
B click on the Insert button, and then
C follow the following guidelines for defining it.
4.1.1. Step 1: Define the module
Note
When specifying the compounds from which the modules must be computed, use
the same mode (Compounds or Elements) as the one used for the evaluation. For
instance, if you display the evaluation results as oxides in EVAL, you must specify
the compounds during definition of the modules as oxides too.
Example of definition: if the module A1 is defined as follows:
10%  C Al2O3  A0
A1 
5%  2  C MgO
the corresponding settings are in MODULES:
Figure 2: Example of operation
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Using MODULES SPECTRA V3 - MODULES
For that, do the following:
A In the Component text box, type in 10, and then click Add to expression1.
B In the Component text box, type in Al2O3 and then click Add to expression1.
C In the Component text box, type in A0 and then click Add to expression1.
D In the list of operations, select “/”.
E In the Component text box, type in 5 and then click Add to expression2.
F In the Component text box, type in MgO,type in 2 in the *factor text box, and then click Add
to expression2.
To delete a component in either the Numerator or the Denominator list,
G click it, and then
H click Delete selection.
Reserved names
The names corresponding to calculated concentrations are called "reserved name", which
means that they cannot be calculated by a module, their value is picked from the database
Measure.MDB. In the example above, Al2O3 and MgO are reserved names.
In fact, it is also possible to use other values like the sum or the loss on ignition (when relevant);
these are reserved names too.
You can type the reserved names in the Component text box, with the exact spelling, but you
can also retrieve them from the files to avoid any error.
Three options are available:
 retrieve the chemical formula of the compounds from the calibration

file (FCL file):
Insert Formulas button A use the menu Edit | Insert Formulas from calibration... or
the Insert Formulas button;
 retrieve the compound name of the compounds from the calibration

file (FCL file):
Insert Names button
A use the menu Edit | Insert Names from calibration... or
the Insert Names button;
 retrieve the fields of the database that are defined in an Sample

Database definitions
Edition Table of the LOADER (DEF file):
button A use the menu Edit | Insert Database definitions... or
the Database definitions button;
The names are then available in the Component drop-down list.
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SPECTRA V3 - MODULES Using MODULES
Figure 3: Choice of the reserved names in the drop-down list
Note
If you do not specify a denominator or numerator they are automatically set to 1.
For instance, formula
1
A1 
5%  2 * C MgO
corresponds to the following:
Figure 4: Example of operation with the numerator equal to 1
4.1.2. Step 2: Decide whether the module shall be printed out or

not
 Click the Printable result option to indicate that the current module shall be printed out.
 Click the Intermediate step of calculation to indicate that the current module shall not be
printed.
 Set a condition for printing the concentration.
 You can set conditions on the concentration of the current module or/and other compounds
and modules for printing out the module.
Note
When setting conditions on the concentration of measured compounds, keep in
mind that the measured compounds must be specified in the same mode (Calibra-
tion compounds, Compounds or Elements) as the one used for the evaluation. For
instance, if you display the evaluation results as oxides in EVAL, you must specify
the compounds during definition of the modules as oxides too.
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Using MODULES SPECTRA V3 - MODULES
Example of condition:
Print current module (A1) if A1 concentration is greater or equal to 5
AND the concentration of Na2O is lower than 15%.
This condition is specified the following way in MODULES (keep in mind to select the Condition
check box before defining the condition):
Figure 5: Setting a condition
4.2. Editing Existing Modules
Figure 6: Editing existing modules
You can edit existing modules:
A select the module of interest in the list of existing modules, and then
B perform changes.
To delete an existing module,
C select it in the list of existing modules, and then
D click Delete.
 Make sure that the module to be deleted is not taken as a reference in other modules.
12 DOC-M80-EXX109 V1 — 11-2013
5. Printout of Modules
List of
modules
Figure 7: RESULTMANAGER: Modules/Input/Database tab
At measurement completion, the concentrations of the measured sample as well as the modules
are computed and stored in the measure.mdb database. These results can be printed by means
of the RESULT MANAGER program by using a given formatting. RESULT MANAGER makes it
possible to include the modules in the printout. For that, do as follows:
A While editing the formatting by means of the RESULTMANAGER program (launched by

clicking on the RESULTS MANAGER icon), click on the Modules/Input/Database tab.
B Click on the Import button located upon the Modules list, select the MLB file containing the
modules that you want to insert, and then click on Open.
C If you want to rename this module, enter the new name in the New name text box.
D If you want to change the format of selected module, click on the button located underneath
the New name text box. Notice that if you use a format based on a real or integer, RESULT
MANAGER lets you customize the unit name and the number of decimals.
E Click on the Add to Output button to insert the selected column into the list of columns. No-
tice that the corresponding field disappears from the Modules list.
F To clear this list, click on the Clear button.

Note
Modules are computed only if following conditions are both fulfilled:
The name of the MLB file is the same as the measurement method name.
The MLB file is located in a specific directory that is by default the
C:\SPECPlus\Libraries\MeasMethods\ directory.
Figure 8
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Printout of Modules SPECTRA V3 - MODULES
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6. Modules in Multilayer Applications
(MLQUANT)
Note
This section is only for the users of the MLQUANT multilayer application.
A module in a multilayer application works in the same way as in a bulk application. But as a
compound can be found in several layers, the name of the layer must be indicated. A compo-
nent that is a compound concentration is thus written:
LayerName:CompoundFormula
e.g. if you want to use the concentration of nickel in the layer called NiCr, you have to
A type NiCr:Ni in the Component text box.
It is necessary to type the layers and compounds names, it is not possible to retrieve them au-
tomatically.
Additionally, you can use the following variables:
 LayerName:AreaDensity (AreaDensity must be written as it is): area density of the layer

LayerName in g/cm2;
 LayerName:Density (Density must be written as it is) density of the layer LayerName in
g/cm3 (only when the density is computed);
 LayerName:Thickness (Thickness must be written as it is): thickness of the layer
LayerName in cm (only when the density is computed).
Figure 9: Use of the thickness of a layer in a module
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Modules in Multilayer Applications (MLQUANT) SPECTRA V3 - MODULES
When a module is defined and linked to a measurement through the evaluation model (EVM
file), it can be printed along with the results. The components are displayed in a specific line as if
it was an additional layer, it is thus necessary to specify to display an additional layer. For this, in
RESULTMANAGER /Results Monitor:
A go to the Settings tab;
B in the Layers spin box of the Groups zone, define one more layer than there are defined in
the evaluation model (EVM file).
Figure 10: RESULTMANAGER, Settings tab: when two layers are defined in the evaluation model (EVM file), 3 lay-
ers must be defined in the formatting (WZM file)
For more information, see:
 the MLQUANT manual;

 the RESULTMANAGER manual, section 2.2.8 "Settings tab".
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7. Index
managing 7
MLQUANT 15
A Module
creating a 9
area density 15 definition of 3
deleting an existing 12
editing an existing 12
C printing out a 13
multilayer 15
Creating
a new module 9
R
D RESULT MANAGER
used for printing modules 13
Deleting RESULTMANAGER
modules 12 used for printing modules 16
density 15
S
E
Saving
Editing Modules documents 7
modules 12 Starting Modules 5
M T
Managing Thickness 15
MLB files 7
MLB file
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Index SPECTRA V3 - MODULES
18 DOC-M80-EXX109 V1 — 11-2013
SAMPLEDEF
Contents
1. Getting Started ...................................................................................... 3

1.1. Why Using SAMPLEDEF? ............................................................................. 3
1.1.1. LOADER and the DEF Files ............................................................ 3
1.1.2. The Use of Several DEF Files ......................................................... 4
1.1.3. Interaction of the Sample Definition Table with the SPECTRAplus
Data ................................................................................................ 4
1.2. Starting SAMPLEDEF .................................................................................... 6
2. Using SAMPLEDEF ............................................................................... 7

2.1. Managing Columns ........................................................................................ 7
2.1.1. Creating a New Column .................................................................. 7
2.1.2. Working with the Columns List ........................................................ 7
2.1.3. Setting Column Options .................................................................. 8
2.2. Defining the Column Type ............................................................................. 9
2.3. Selecting the Data Type ............................................................................... 11
2.3.1. Specifying the Data Type of the Column’s Content ....................... 11
2.3.2. Options That You Can Set When Using the Numeric Data Type .. 12
2.3.3. Options That You Can Set When Using the Character Data Type 13
2.3.4. Options That you Can Set When Using the Combo Data Type..... 15
2.3.5. Options That You Can Set When Using the String Data Type ...... 19
3. Tutorial: Using SAMPLEDEF for Setting Up the Standard Sample

Definition Table ................................................................................. 23
4. Automatic naming of the sample....................................................... 37

4.1. Automatic increment of the sample number ............................................. 37
4.2. Name generated from the date and time .................................................... 38
5. Index..................................................................................................... 41
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Contents SPECTRA V3 - SAMPLEDEF
ii DOC-M80-EXX109 V1 — 11-2013
1. Getting Started
1.1. Why Using SAMPLEDEF?
1.1.1. LOADER and the DEF Files
In the LOADER program, you submit samples to the measuring process. For that, you have to
associate a sample to a position of the spectrometer loader, to a measuring method, and to a
sample name for further retrieval of the data. SPECTRAplus automatically adds other information
such as a unique ID, the date and the name of the operator logged on; you can add other pa-
rameters (specific characteristic of the sample such as dilution, workflow number etc.). All this is
stored in the database Measure.MDB at the end of the measurement.
In SPECTRAplus these associations are made by means of the Sample Definition table through
the LOADER program.
Note
The Short Edition table that can also be used in LOADER will not be discussed
here, as its format is fixed.
Figure 1: Sample Definition Table in the LOADER program
The input mask, i.e. the columns available in this table, and the way to fill in the fields — drop
down list (combo), direct edition, and forced value— are defined in a file with the extension DEF.
These DEF files are created with SAMPLEDEF.
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Getting Started SPECTRA V3 - SAMPLEDEF
1.1.2. The Use of Several DEF Files
As can be easily understood, theses associations can be performed in many different ways, the
best being the closest to the way the laboratory actually works. Let us consider two very different
examples:
 Samples are coming from different plants and must all be fully identified, there are several
analytical methods and the right one has to be selected among the available methods, etc.
 Most analyses are performed on the same product with the same analytical method by
shifted workers; they just have to let the system know that there is a sample at a given
position to be measured.
Of course, the same laboratory may have the 2 above requirements, or even more require-
ments. This is why several Sample Definition tables can be used in a laboratory.
Specific Sample Definition tables (DEF files) can be used to restrain the choice and thus avoid-
ing input errors. If for example the sample type is forced to Liquid, this will prevent from an acci-
dental measurement under vacuum.
A standard Sample Definition table is delivered with SPECTRAplus (Routine.def in Librar-
ies\MeasMethods\). This table was designed to meet the most common needs of users, but it
can be customized by means of SAMPLEDEF.
It is also possible to design new Sample Definition tables from scratch with SAMPLEDEF. How-
ever, the attractive graphic user interface shall not mask that programming logic is behind SAM-
PLEDEF, with the inherent problem of programming logic: errors are likely.
1.1.3. Interaction of the Sample Definition Table with the

SPECTRAplus Data
The data in SPECTRAplus are managed by databases; this structure allows flexibility, the possi-
bility to retrieve the data easily, and to share the same data amongst all users in the laboratory.
But it also means constraints.
The parameters of a measured sample are stored in a database called Measure.MDB, that is by
default stored in C:\SPECplus\Databases\ (if C:\SPECplus\ is the installation directory).
Thus, the fields defined in a DEF file are related to fields in the database. Some of them are
mandatory, and their structure (name of the field, type of data, possible values) is fixed. If this
structure is not respected, the LOADER will refuse to use the table.
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SPECTRA V3 - SAMPLEDEF Getting Started
Figure 2: Error message displayed by LOADER when importing an invalid DEF file
Some feature, such as the computation of the loss on ignition (LOI), also use pre-defined field; if
the structure of these fields were not correct, this would disable the feature.
The user can define its own data, such as the number in a workflow, the reference of the sam-
ple, the origin of the sample etc. In this case, a new field is created in the Measure.MDB data-
base; these fields can be exploited in the display of the results with RESULTS MANAGER (see
RESULTS MANAGER handbook, section 2.2.7 "Modules/Input/Database Tab"). In this case,
there is no restriction on the format, except that it should never be changed, and thus be well
defined from the beginning.
The user should not change the definition of the fields once a DEF file has been used; but it is
possible to add new fields.
SAMPLEDEF is the only component of SPECTRAplus that requires skills in programming logic.
Fortunately, there is no need to use it frequently. In fact, most users will probably never have to
use it at all. However, if you have to, mind that
 you can always ask for the assistance from Bruker AXS;
 it is much simpler to start from a working table: you may, for instance, make a copy from
Routine.def and start improving it your own way.
Note
Mind also that you should never use a freshly made DEF file without having tested
in depth.
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Getting Started SPECTRA V3 - SAMPLEDEF
Figure 3: Using the Sample Definition table
1.2. Starting SAMPLEDEF
A Double-click the SAMPLEDEF.EXE icon in the Windows Explorer or in

My Computer.
SAMPLEDEF.EXE is in the installation directory:

C:\Program files\SPECPlus\ by default.
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2. Using SAMPLEDEF
2.1. Managing Columns
2.1.1. Creating a New Column
The aim of SAMPLEDEF is to design the Sample Definition table (input mask for the LOADER)
of your choice. In it, you set up the columns that make up this table.
To create a new column:
A Click New column button:

 SAMPLEDEF creates a new field and places it in an editable box.
New column
button B In this box, type the name of the column that you want to create, and
then
C press RETURN.
Figure 4: Typing the name of a new column in the Columns list
2.1.2. Working with the Columns List
The Columns list regroups all columns included in the sample Definition table. In this list, you
can:
 Delete a column:
A Click the column that you want to delete, and then
Delete column button B click on the Delete column button.
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Using SAMPLEDEF SPECTRA V3 - SAMPLEDEF
 Change the column’s order in the Sample Definition table.
LOADER displays the columns by following the order defined in the Col-
umns list. To change the order of a column in the Columns list:
Up button
A Click the column that you want to move.
B Depending on whether you want to move it up or down in the Col-

Down button umns list, click on the Up or Down buttons.
2.1.3. Setting Column Options
Figure 5: Setting column options
After you have created a new column, you can set a variety of options which are related to the
new column:
Table 1
Option Description
Facultative Select this check box to indicate that the user can leave the current column
value blank.
Unique key Feature not implemented.
(It will be used to check that the value in this field is unique for every sample)
Hidden from Select this check box if you want the current column to be hidden from the
user user during edition of the Sample Definition Table.
Example: a column containing the result of computations performed on pre-
vious columns, or a forced value.
Copy from Select this check box if you want SAMPLEDEF to use the previous sample
previous for this column as default for the new one.
Printable col- Select the Printable Column check box if you want the current column to be
umn part of the LOADER printout and of pop-up window that comes up when the
user points to a sample on the virtual display of the loader (see user’s guide
of the LOADER program).
Notice that you can set a hidden column (Hidden from user check box se-
lected) as Printable. In this case, the content of this column can only be
viewed in the LOADER printout and in the pop-up window of the sample.
Read-Only Select this check box to make this column read-only for the users — that is,
value the value cannot be modified.
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SPECTRA V3 - SAMPLEDEF Using SAMPLEDEF
2.2. Defining the Column Type
Figure 6: Setting the Column type
Most of the attributes of a sample are stored in specific fields of the Measurement database
(Measure.MDB). Example: Sample position, sample-ID, etc.
In SAMPLEDEF, you specify in which field of the Measurement database the content of the cur-
rent column will be stored by defining the type of the current column. Notice that columns which
content is not necessary for the system have a dedicated column type, which is called Local
Definition.
The following table summarizes available column types in SAMPLEDEF:
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Table 2
Column Type Description
Database Defini- Corresponds to a field of the Measurement database (Measure.MDB). If
tion this field does not already exist in the Measurement database, SAM-
PLEDEF creates it.
Local Definition Corresponds to a column that is not part of the Measurement database.
Loader Position Stores the position of the sample on the loader.
Sample Color Stores the color of the sample on the loader display. In order to prove
useful, the different colors have to be associated with different kinds of
samples according to the lab own rules.
1=Black, 2=Red, 3=Green, 4=Yellow, 5=Blue, 6=Magenta, 7=Cyan,
8=White
Sample Type Stores the type of the sample to be measured.
1=Ring, 2=Bead, 3=Liquid, 4=Bulk, 5=Powder
Sample Size Stores the size of the sample to be measured.
1=30 mm, 2=40 mm, 3=51 mm
(Only for the graphical display of the loader)
Analytical method Corresponds to an analytical method stored in a MM file and created by
using the measurement Method program.
SSD File Name Stores the name of the SSD file in which the measured data will be
saved.
Compound Stores the name of a Compound to be simulated (not measured) and
stored in the Measurement database.
SSD Reference Stores the sample ID in SSD file.
Preparation name Stores the name of the preparation used for creating the sample to be
measured.
Calibration Method Stores the Calibration file (given as FCL file) used for evaluating the
measured data.
To define a column type:
A In the Column Type list, click the column type of your choice.
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2.3. Selecting the Data Type
2.3.1. Specifying the Data Type of the Column’s Content
Figure 7: Selecting the Data Type
In SAMPLEDEF, you can specify the type of the data stored in the current column as follows:
Table 3
Data Type How a column for which this data type is selected looks like in the
Sample Definition table
Numeric A text box in which the user can only enter numeric values
Character A text box in which the user can enter anything she/he wants
Combo A drop-down list in which the user selects an entry
String A text box that the user cannot edit and which content is automatically
computed from other columns or from the value of a given registry key.
To specify the data type stored in the current column:
A in the Data Type list, click a data type
B Depending on the selected data type, you can set a variety of options that are described in
the following sections.
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2.3.2. Options That You Can Set When Using the Numeric Data
Type
Figure 8: Options that you can set when using the Numeric data type
 The numeric value that the user enters during edition of the Sample Definition table can be
either integer, float or double:
click the corresponding option under Allowed values.
 You can define a minimum value, a maximum value or, by extension, a range for the values
that the user must enter.
A To define a minimum value: select the From check box, and then, type the minimum val-
ue in the dedicated box.
B To define a maximum value: select the To check box, and then type the maximum value
that the user can enter in the dedicated box.
C To define a range of allowed values: select the both From and To check boxes, and then
enter the limits of the range in the dedicated boxes.
 If you define a range of allowed values, it is possible to let LOADER automatically set the
numeric values, following a series. In this case, you have to define the initial value and the
increment step values. You can also decide whether this iterative process counts up or
down. In addition, you can force LOADER to loop at the end of the range:
A Under Iterative value, select both Initial and Step check boxes, and type the corre-
sponding values in the corresponding boxes.
B Click Increment to have the process counting up
— or —
click Decrement to have the process counting down
C Select the Roll when limit is reached check box if you want LOADER to loop at the end
of the range.
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2.3.3. Options That You Can Set When Using the Character Data
Type
Figure 9: Options that you can set when using the Character data type
 You can set a minimum and/or a maximum length for the chain of character that the user has
to enter. It can prove useful, for example when defining the position of the sample on the
sample loader (Loader Position option in the Data Type list).
To set both the minimum and maximum lengths of a character column:
A Under Allowed values, select both Minimum number of char and Maximum number of
char check boxes, and then type the minimum and maximum values in the correspond-
ing boxes.
 You can restrict the type of characters that the user is allowed to enter from following
predefined sets:
Table 4
Character Set Description
Full ASCII Set The user can enter any type of character, even special ones, such as é,
ß, etc.
Alphabetic The user can only enter alphabetic characters from a to z in lower or up-
per case.
Numeric The user can only enter numbers.
Alpha-Numeric In this case, the user can enter both alphabetic characters (from a to z)
and numbers
File Name The alphanumeric characters are restricted to the ones valid for file
names.
Directory The alphanumeric characters are restricted to the ones valid for directory
names.
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— or —
you can customize the character set that you want the user to enter. The syntax used is as
follows:
Table 5
Syntax Meaning
A-E Characters from A to E
~B All characters except B
A-E;1-9;~B All characters from A to E and 1 to 9 but B is forbidden
 If the length of the string entered by the user is not equal to the specified maximum number
of characters, you can let SAMPLEDEF add spaces or zeros at either the right or left of the
entered string of characters so that the length of the obtained string corresponds to the
maximum length set in the Maximum number of char check box:
Table 6
Option Description
Left Fill with Spaces Adds spaces at the left of the entered string of characters.
Right Fill with Spaces Adds spaces at the right of the entered string of characters.
Left Fill with 0 Adds zeros at the left of the entered string of characters.
Right Fill with 0 Adds zeros at the right of the entered string of characters.
Force UpperCase Displays entered text in uppercase letters.
Force LowerCase Displays entered text in lowercase letters.
For sample loader position only: you can let SAMPLEDEF propose automatically a value corre-
sponding to the next available position on the sample loader: type XXX in the Initial box.
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2.3.4. Options That you Can Set When Using the Combo Data
Type
Figure 10: Options that you can set when using the Combo data type
A "combo" is a drop-down list.
Table 7
To See
Set the contents of the combo box directly Rule # 1
Choose whether the reference value is the content of the line or its number Rule # 2
Use the content of the previous column to let LOADER automatically choose Rule # 3
the value in the list
Create a combo box which entries are issued from a string operation Rule # 4
To set a default string for a mapped column Rule # 5
To let the combo box map a list stored in a given text file Rule # 6
Create a combo box which entries are automatically set, and are automatical- Rule # 7
ly chosen from the content of the previous column
Rule # 1: Create a combo box manually
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Figure 11:
The first possibility is to define one by one all the values that are proposed by the drop-down list:
 Make sure that none of the following options are checked:

◦ Fill with wildcards,
◦ Fill with ASCII file,
◦ Fill with "Database | Table | Field | Sort".
A Under Allowed values, click the New value button to create a new
entry in the combo box:
New value button  SAMPLEDEF places this new entry in an editable box.
B In this editable box, enter the first entry that you want to define, and
then press RETURN.
C Repeat steps A through B as often as you want to define a new entry.
Rule # 2: Choose whether the reference value is the content of the line or its number
The value that will be chosen in this list in the LOADER might be used in another column (name-
ly the next column):
 Click the Value is Alphanumeric option if you want that the related column uses the content
of the current column (i.e. the value that is displayed in the field) as reference.
 Click the Value is Line Number option if you want that the related column uses the rank
order of the selected item in the list as reference (i.e. the value is not used itself).
Rule # 3: Use the content of the previous column to let LOADER automatically choose the
value in the list
Figure 12:
If the current column consists of a combo box which values have been set manually, you can let
LOADER select a value in the combo box accordingly to the content of the previous column. For
that
 select the initialize from previous column check box;

 select the Read only value option.
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Example:
To select the size diameter of the sample, you want a drop-down list that displays "small", "aver-
age" or "big" instead of the numeric values1, but the LOADER needs the numerical value in fine.
For this:
A create a column called "size", Column Type Local definition, Data Type Combo, and define
manually the three values "small", "average", and "big";
 make sure that the Automatic sort option is cleared, and that the Value is line number
option is checked;
B place this column just before the existing "Size" column;
C modify the existing Size column to set the following options:

◦ Column Type is Sample Size (this should already be the case);
◦ Data Type is Combo;
◦ Manual values are "1", "2" and "3";
◦ check the Initialize from previous column, Read Only and Hidden from user options.
In addition, you can set a value in the combo box that is used as default if the content of the pre-
vious column does not correspond to any entry of the combo box. For that,
A click the entry that you want to set as default in the combo box, and then select the Default
Line check box.
Rule # 4: Create a combo box which entries are issued from a string operation
Figure 13:
You can create a list which entries are automatically generated; the values are issued from a
string operation performed on either the content of a previous column or on a specific registry
key.
To create a combo box which entries are issued from a string operation:
A Under Automatic value, select the Fill with wildcards check box.
B Enter the string operation.
The string is a regular expression that contains wildcards of two types:
 "?" or "*": the question mark is replaced by any character, and the asterisk is replaced by
any character string (included the empty string); these are the usual DOS wildcards;
1
the size of the sample is just used for the graphical display in LOADER
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 "%registry_key%": the string is replaced by the value of the key registry_key in

Windows' registry2.
Section 2.3.5 “Options That You Can Set When Using the String Data Type”, page 19 gives
several examples of string operations that can be used.
Rule # 5: Create a combo box from an existing text file
Figure 14:
You can create a list which values corresponds to a list of entries stored in a text file (ASCII for-
mat, usually with the extension TXT):
A Under Automatic value, select the Fill with ASCII File check box, and then click the
Browse button .
B In the Select the ASCII File dialog box, browse to the folder containing the text file that you
want to use, select it, and then click Open.
Rule # 6: Create a combo box from an existing field of a database
Figure 15:
You can create a list which values are retrieved from a database — which must be stored in the
Microsoft Access (MDB) format — e.g. the Calibration database (Fluo.MDB) or the Measure-
ment database (Measure.MDB).
A Select the Database |Table | Field check box.
B In the String text box, type in field name of the database by using the Database | Table |
Field syntax; the | symbol — called pipeline or pipe — corresponds to the key combination
I
ALT GR + 6, represented by the symbol on the keyboard.
I
Note
in this syntax, Database corresponds to the file and path name of the database that
you want to use. However, the SPECTRAplus databases Fluo.MDB and Meas-
ure.MDB are abbreviated in respectively FLUO and MEASURE.
2 plus
the registry is where Windows stores the environment variables, especially SPECTRA environment parameters; e.g. the
installation directory, the name of the databases and of the line library, the size of the windows...
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Rule # 7: Create a combo box which entries are automatically set, and are automatically
chosen from the content of the previous column
Figure 16:
You can create a drop-down list which entries are issued from either a string operation, an exist-
ing text file or a database as described in rules # 4, 5 and 6. You can in addition let LOADER
select a value between those given in the combo box accordingly to the content of the previous
column (e.g. convert the data of one column to another type):
A Create the combo box, conforming to either rule # 4, 5 or 6.
B Select the initialize from previous column and the Read-Only value check boxes.
In addition, you can set a string — which does not need to be included in the combo box —
which is used as default by LOADER if the content of the previous column does not correspond
to any entry of the combo box. For that,
A type in the default string in the Default String text box.
2.3.5. Options That You Can Set When Using the String Data Type
Figure 17: Options that you can set when using the String data type
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The text field Allowed Values describes the syntax that must be used. As this is a scroll text,
the full text is reproduced hereafter:
#1, #2, #3... or #Column Name, or %Registry Key% to get the registry
value (Registry in ...\Socabim\Spectra Plus)
Add [first character, last character] to extract a part of the string
Add [!] to get a number instead of a character string (# line for a

Combo)
Add [drive], [dir], [name], [ext], [path], [file] to extract a part of

a path name
Add [cb1], [cb2], [cb3]... to extract line 1, 2, 3 from a Combo.
Follow these guidelines to create a column storing data of type String:
Step 1: Define the string
You can create a new string by using SAMPLEDEF specific string operations. The general syn-
tax is the following:
 #column_name: this expression is replaced by the value in the column_name column;

 %registry_key%: this expression is replaced by the value in the key registry_key of
Windows' registry3.
The following table lists examples of expressions that you can use.
3
the registry is where the Windows' environment variables are stored, and SPECTRAplus environment varia-
bles in particular; e.g. installation directories, name of the databases, name of the line library, size of the windows...
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Table 8
Expression Description
#Size Displays the record stored in the Size column.
#1 Displays the record stored in the first column.
REF#1 Returns “REF” followed by the record stored in the first column
#Size[1,6] Returns a copy of the record stored in the Size column, beginning
at the 1st character position and ending at the 6th one.
%Database% Returns the file name stored in the Database registry key.
#1[!] Returns the numeric value of the record stored in column 1. For
example, if column consists of a combo box, #1[!] displays the
rank within the combo box of the entry selected in column 1.
%Database Path%[drive] Returns the drive of the file stored in the Database Path registry
key.
%Database Path%[dir] Returns the subdirectory of the file stored in the Database Path
registry key.
%Database%[name] Returns the name (without its extension) of the file stored in the
Database registry key.
%Database%[ext] Returns the file extension of the file stored in the Database regis-
try key.
%Database Path%[path] Returns the full path of the file stored in the Database Path regis-
try key.
%Database%[file] Returns the full path + file name of the file stored in the Database
registry key.
Step 2: Specify the nature of the string
When defining a column as string, you must decide whether:
 The string to create is simply a character string: click the Use As Character String option.
 The string to create corresponds to a file name. Here’s how:
Table 9
To Do this
Let SAMPLEDEF overwrite the existing file if the Click the Overwrite existing filenames
new string corresponds to an existing file name. option
Let SAMPLEDEF change the file name by using Click the Automatic increment for ex-
one of the two rules given later if the new string isting files option (see the note below).
corresponds to an existing file name.
Force the user to enter the full path. Select the Force path Creation check
box.
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Note
Rules that SAMPLEDEF conforms with when the new string corresponds to an ex-
isting file name and the Automatic increment for existing files option has been
selected:
Rule1: If the string already contains a number in it, like iron02.ssd, then LOAD-
ER replaces this number with the next available number; in our example, and if
iron02.ssd and iron03.ssd already exist, then iron02 becomes
iron04.ssd.
Rule2: If the string does not contain any number in it, like iron.ssd, LOADER
adds a number to it. For example, LOADER replaces iron.ssd with
iron002.ssd.
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3. Tutorial: Using SAMPLEDEF for Setting
Up the Standard Sample Definition Table
The goal of this tutorial is to give you a first working experience with SAMPLEDEF. If you go
through it, you will create another Sample Definition table, fully similar to the one that is distrib-
uted with the SPECTRAplus package (Routine.def).
Routine.def is located in the \Libraries\MeasMethods\ subfolder of the SPECTRAplus
folder. If you used the default setup, the SPECTRAplus folder is C:\SPECplus\.
This first experience should prove helpful if you have to modify Routine.def in order to make
it more adequate with the way your lab works.
Routine.def consists of following columns:
Table 10
Column Description
Position Position of the sample on the loader
Sample Sample name
Method Name of the MM file that contains the method used for measuring the select-
ed sample.
SSD-file (Hidden from user)
Name of the SSD file in which Meas3P will store the measured data. Here, it
is the sample name that is given in the Sample column.
Color (Read-only)
Color of the sample on the loader display. This color changes with the method
used for measuring the selected sample. This method is stored in the MM file
given in the Method column.
Size Size of the sample. Available choices: 30, 40 and 51 mm.
Sample-ID (Hidden from user)
Sample-ID, as stored in the Measurement database (stored as Meas-
ure.MDB). Here, it is the sample name that is given in the Sample column.
Type Type of sample, between ring, bead, liquid, bulk and powder.
Preparation Preparation in use. The possible preparations are the ones set in the Calibra-
tion database (stored as Fluo.MDB).
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Tutorial: Using SAMPLEDEF for Setting Up the Standard Sample Definition Table SPECTRA V3 - SAMPLEDEF
Figure 18: Definition of the Routine.def file in SampleDef
Step 1 — Start SAMPLEDEF
In the Windows Explorer or in My Computer,
A double-click the SAMPLEDEF.EXE icon.
You find SAMPLEDEF.EXE in the drive and folder that you entered during
installation. If you used the default setup, SAMPLEDEF.EXE is in
C:\Program Files\SPECplus\.
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SPECTRA V3 - SAMPLEDEF Tutorial: Using SAMPLEDEF for Setting Up the Standard Sample Definition Table
Step 2 — Create the Position Column
The Position column contains the description of the position of the samples to measure on the
sample loader. Each position has a reference indicating its row and column location on the load-
er table.
To create the Position column in the Columns list:
A Click New column button:

 SAMPLEDEF creates a new field and places it in an editable box.
B In this box, type Position (which is the name of the column) and
New column
button then
C press RETURN.
D Enter the settings as shown in Figure 19.
Figure 19: Definition of the Position column
Note
in the Character Set drop-down list, choose Alpha-Numeric; SAMPLEDEF will
automatically convert this option to the string printed above.
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Step 3 — Create the Sample Column
The Sample column stores the sample name. This name is also the name of the SSD file in
which the measured data will be saved.
The settings that we have used for creating the Sample column of the Routine.def file are
given in Figure 20:
Figure 20: Definition of the Sample column
Note
in the Character Set drop-down list, choose the File Name option, SAMPLEDEF
will automatically convert it to the string printed above.
See also the section 4 “Automatic naming of the sample”, page 37.
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Step 4 — Create the Method Column
The Method column stores the method used for measuring the sample. We want LOADER to
propose the list of existing measurement methods, saved as MM files and located on the folder
given by the Measurement Methods Path registry key.
The settings that we have used for creating the Method column of the Routine.def file are
given in Figure 21:
Figure 21: Definition of the Method column
The full content of the String field is:

%Measurement└─┘Methods└─┘Path%\*.mm
where "└─┘" represents a space. This means "for the values, use the file names of the MM files
placed in the measurement method directory (the path is in the registry)".
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Step 5 — Create the SSD-file Column
The SSD-File column writes the SSD file name, which has been set in the Sample column, in
the Measurement database (Measure.MDB). This column is set as read-only.
The settings that we have used for creating the SSD-File column of the Routine.def file are
given in Figure 22:
Figure 22: Definition of the SSD-File column
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Step 6 — Create the Color Column
The Color column stores the sample color. Eight colors are available in SAMPLEDEF and each
of them is associated to a number, as described in the following table:
Color Number Color Number

Black 1 Blue 5
Red 2 Violet 6
Green 3 Cyan 7
Yellow 4 White 8
In Routine.def, the sample color reflects the measurement method selected in the Method
column. In practice the displayed color corresponds to the entry order of the selected measure-
ment method in the combo that LOADER displays when entering the Method column. If the entry
order is greater than 8, LOADER assigns the method of order 9 to Black, then the method of
order 10 to Red, and so on.
The settings that we have used for creating the Color column of the Routine.def file are given
in Figure 23.
Figure 23: Definition of the Color column
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Step 7 — Create the Size Column
The Size column stores the size of the representation of the sample on the virtual display of the
loader. This value is handled by the LOADER program but is not taken into account by the
measurement program. Three sizes are available and each of them is associated with a number:
Sample Size Number

30 mm 1
40 mm 2
51 mm 3
With Routine.def, LOADER displays a drop-down list in which the user selects the size of the
sample currently edited. The settings that we have used for creating the Size column of the
Routine.def file are given in Figure 24:
Figure 24: Definition of the Size column
Note
The values "1", "2" and "3" that will be proposed in the drop-down list must be cre-
ated manually.
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Step 8 — Create the Sample-ID Column
The Sample-ID column stores the identification key of the sample in the measurement database
(Measure.MDB). This ID corresponds to the sample name specified in the Sample column. The
Sample-ID column is hidden from the user.
The settings that we have used for creating the Sample-ID column of the Routine.def file are
given in Figure 25:
Figure 25: Definition of the Sample-ID column
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Step 9 — Create the Preparation Column
The Preparation column stores the preparation of the sample. In practice, it displays a drop-
down list showing all the preparations stored in the Calibration database (Fluo.MDB).
The settings that we have used for creating the Preparation column of the Routine.def file are
given in Figure 26:
Figure 26: Definition of the Preparation column
The value of the String text box is:

%Database Path%%Database|Preparation|Name
which means "pick up the values in the Name field of the Preparation table of the database
which path and name are in the registry".
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Step 10 — Create the Type Column
The Type column stores the type of the sample. Five types are available and each of them is
associated with a number:
Sample Type Number

Ring 1
Bead 2
Liquid 3
Bulk 4
Powder 5
With Routine.def, LOADER displays a drop-down list in which the user selects the type of the
sample currently edited. The settings that we have used for creating the Type column of the
Routine.def file are given in Figure 27:
Figure 27: Definition of the Type column
Note
The values "1", "2" and "3" were already created for the previous combo, but you
have to create manually the values "4" and "5".
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Step 11 — Save and Test the Sample Definition Table
Now that you have defined the structure of the Sample Definition table, save it in a DEF File
(different from the existing Routine.def):
A In SAMPLEDEF, click Save to display the Save Sample Definition dialog box.
B In this dialog box, browse to the folder in which the file to save is included.
C In the File Name box, type in the name of the file in which you want to save the configuration
of the Sample Definition table.
D Click Save.
Figure 28: Saving the DEF file
You can run the Sample Definition table independently from the LOADER program. For that, in
SAMPLEDEF,
A click Test, and
B edit the Sample Definition table.
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Step 12 — Run the Sample Definition Table from LOADER
A Start LOADER.
B On the Samples menu, click Definition File:

 the program displays the Load Sample Definition dialog box.
C Browse to the folder containing the file that you have created in
step 12, select it, and then click Open.
D If the Sample Edition table is not open, check the Sample Edit option
in the View menu.
E Create and edit new sample in the Sample Definition table.
F Click OK:
 the samples that you have created are displayed on the loader with
the attributes that you have defined during edition of the sample Defi-
nition table.
Figure 29: Created DEF file used in LOADER
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4. Automatic naming of the sample
4.1. Automatic increment of the sample number
It is possible to create a sample name with a number that automatically increases. For this:
A Create a column for the number, e.g. named number; the Column Type is Local definition,
the Data Type is Numeric;
B Define the Allowed values From and To with adequate values (the To value must be big
enough);
C Check the Initial and Step boxes in the Automatic Value area; type in adequate values
(usually 1 and 1);
D Check the Hidden from user and Read-Only value boxes;
E Create a Sample column (see chapter 3 step 3);
F In the Data type drop-down list, choose String;
G In the related text field, type the sample name and the name of the column defined previous-
ly with a sharp sign (e.g. #number)
Figure 30: Creation of a column with an automatic increment, and use of this column for a sample name
See also the section 2.3.2 “Options That You Can Set When Using the Numeric Data Type”,
page 12
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Automatic naming of the sample SPECTRA V3 - SAMPLEDEF
4.2. Name generated from the date and time

It is possible to generate an automatic name for the sample from the date and time. The content
of the Sample column (see chapter 3 step 3) must be designed as follow:
A In the Data type drop-down list, choose String;
B In the related text field, type _date_ (the word “date” with an underscore character before
and after).
The name is then made of two groups separated by a full stop:
 The date group (6 numbers): year without century, month and day of the month, e.g.
“060508” for the 8th of May 2006;
 The hour group (6 numbers also): hour in 24-hour format, minutes and second, e.g. 165831
for 16:58:31;
 In the example above, the sample name will thus be “060508:165831”.
Figure 31: Automatic naming with the date and time
It is possible to add a word before or after the date and time groups:
C in the field, type _date_[word1 %y%m%d.%H%M%S word2].
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SPECTRA V3 - SAMPLEDEF Automatic naming of the sample
Note
Any part that is added to the name must be in the brackets.
The date and time can have different formats. The format can be indicated in the brackets. Each
group of characters is generated from the date and time using a keyword made of a percent sign
and a letter, as described in the tables below.
The percent sign can be displayed by typing %%.
Date
Table 11
Keyword Result
Year
%y Year without century (two numbers, 00–99)
%#y Same as above, but remove the leading zero
%Y Year with century (four numbers)
%#Y Same as above, but remove the leading zero
Month
%m Month number (two numbers, 01–12)
%#m Same as above, but remove the leading zero
%b Abbreviated month name (three letters, Jan–Dec)
%B Full name of the month (January–December
Week
%U Week of the year (two numbers, 00–53, with Sunday as the first day of
the week; week #1 begins with the first Sunday)
%#U Same as above, but remove the leading zero
%W Same as %U, but with Monday as the first day of the week
%#W Same as above, but remove the leading zero
Day
%d Day of month (two numbers, 01–31)
%#d Same as above, but remove the leading zero
%j Day of the year (three numbers, 001–366)
%#j Same as above, but remove the leading zero
%a Abbreviated weekday name (three letters, Mon–Sun)
%A Full weekday name (Monday–Sunday)
%w Weekday number (one number, 0–6, 0 is Sunday)
%#w Same as above, but remove the leading zero
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Automatic naming of the sample SPECTRA V3 - SAMPLEDEF
Time
Table 12
Keyword Result
Hour
%H Hour, in 24-hour format (00–23)
%#H Same as above, but remove the leading zero
%I Hour, in 12-hour format (01–12)
%#I Same as above, but remove the leading zero
%P A.M. or P.M. indicator (as defined in Microsoft Windows’ local settings)
for the 12-hour format
Minute
%M Minutes (00–59)
%#M Same as above, but remove the leading zero
Second
%S Seconds (00–59)
%#S Same as above, but remove the leading zero
%X Time presentation according to Microsoft Windows’ local settings
%z Abbreviated time-zone name (empty when not defined)
%Z Full time-zone name (empty when not defined)
Global
Table 13
Keyword Result
%x Date presentation according to Microsoft Windows’ local settings
%#x Long date presentation, according to Microsoft Windows’ local settings
%c Date and time presentation, according to Microsoft Windows’ local
settings
%#c Long date and time presentation, according to Microsoft Windows’
local settings
Examples
_date_[sample-%y%m%d.%H%M%S] → sample-060508:165831
_Date_[Sample(%d %b %H:%M] → Sample(08 may 16:58)
40 DOC-M80-EXX109 V1 — 11-2013
5. Index
A H
Analytical Method 9, 27
Automatic increment for existing files 21 Hidden from user 8
C I
Calibration Method 9 Increment 12

Character 11 initialize from previous column 16
options for Character data type 13 Integer (1 to 4 bytes) 12
Character Set
Alpa-Numeric 13
Alphabetic 13 L
customizing your own 14
Directory 13 Left Fill with 0 14
File Name 13 Left Fill with Spaces 14
Full ASCII Set 13 Loader Position 9, 25
Numeric 13 Local Definition 9, 26
Column Type 9
Columns list 7
Combo 11 M
options for Combo data types 15
Compound 9
Manual values
Copy from previous 8
in a combo box 16
Maximum number of char 13
Measure.mdb 4, 10, 18
D Minimum number of char 13
Data Type
list of available 11 N
Database
Fluo.mdb 18
New column button 7
Measure.mdb 4, 10, 18
New value button 16
reading values from a ~ 18
Numeric 11
Database Definition 9
options for Numeric data type 12
Decrement 12
Default Line 16
Default String 19
Delete column button 7 O
Double (8 bytes) 12
Down button 7 Overwrite existing filenames 21
Drop-down list 11
options for the data type 15
P
F Preparation Name 9, 32
Printable column 8
Facultative value 8
Fill with ASCII 18
Fill with Database|Table|Field 18 R
Fill with wildcards 17
Float (4 bytes) 12
Read-Only value 8, 16
Fluo.mdb 18
Right Fill with 0 14
Force Lower Case 14
Right Fill with Spaces 14
Force path Creation 21
Roll when limit is reached 12
Force Upper Case 14
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Index SPECTRA V3 - SAMPLEDEF
S U
Sample Color 9, 29 Unique key 8
Sample Definition table 3 Up button 7
Sample Size 9, 30 Use As Character String 21
Sample Type 9, 33
SSD File Name 9, 28
SSD Reference 9, 31 V
String 11
options for String data type 20
Value is Alphanumeric 16
Value is Line Number 16
T
Tutorial 23–40
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SYSTEMCONFIGURATION
Contents
1. Introduction ........................................................................................... 3

1.1. Aim of the Program ........................................................................................ 3
1.2. Starting SYSTEMCONFIGURATION.............................................................. 3
1.3. User Access Privileges.................................................................................. 4
1.4. Exploring SYSTEMCONFIGURATION........................................................... 5
2. Configuring your Instrument ............................................................... 7

2.1. General View .................................................................................................. 7
2.2. Users and Passwords View ........................................................................... 8
2.3. Spectrometer Options View ........................................................................ 10
2.4. X-Ray Tube View .......................................................................................... 13
2.5. Default Parameters View ............................................................................. 15
2.6. Scan Parameters view ................................................................................. 16
2.7. Filters View ................................................................................................... 17
2.8. Collimators View .......................................................................................... 19
2.9. Masks View ................................................................................................... 20
2.10. Crystals View ................................................................................................ 21
2.11. Detectors View ............................................................................................. 23
2.12. Loader View .................................................................................................. 25
2.13. Axis references View ................................................................................... 29
2.14. Instrument Connection View ....................................................................... 30
3. Index..................................................................................................... 33
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Contents SPECTRA V3 - SYSTEMCONFIGURATION
ii DOC-M80-EXX109 V1 — 11-2013
1. Introduction
1.1. Aim of the Program
This manual describes the spectrometer configuration program of the SPECTRAplus package.
This program defines the hardware and software setup of the spectrometer equipment. The con-
figuration parameters are automatically stored in a specific file on the hard disk; the file is
named:
 S8-Configuration.cnf for the S8 TIGER
Therefore the parameters defined in SYSTEMCONFIGURATION must exactly reflect the current
state of the instrument.
In practice, the configuration is completely set up at delivery of the instrument by the Bruker AXS
service engineer. Afterwards, an adjusting routine (SPECTROMETERALIGNMENT) is launched
in order to optimize automatically some of the configuration parameters. That is why the com-
mon use of SYSTEMCONFIGURATION only consists of viewing configuration parameters.
1.2. Starting SYSTEMCONFIGURATION
Like for any other Windows application, you can start SYSTEMCONFIGURATION from:
 The SPECTRAplus LAUNCHER:
A click on the Tools button, and
B choose System configuration.
Figure 1: Starting SYSTEMCONFIGURATION from SPECTRAplus LAUNCHER
 The Windows Explorer or My Computer.
C double-click the SYSTEMCONFIGURATION.EXE icon.
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Introduction SPECTRA V3 - SYSTEMCONFIGURATION
You will find SYSTEMCONFIGURATION.EXE in the drive and folder that

you entered during installation. If you used the default setup, SYSTEM-
CONFIGURATION is in C:\Program Files\SPECPlus\.
SYSTEM CONFIG-
URATION icon
1.3. User Access Privileges
The access privileges differ according to the group (Administrators, Lab managers, Interactive
users or Users) to which belongs the user logged on to SpectraPlus (in the Launcher):
 if you are logged on as an Administrator, you have full access privileges.

 if you are logged on as an Interactive user or a Lab manager, the Users View is not
accessible. The other ones can only be displayed; no changes made can be stored.
 if you are logged on as a User, you have no access privilege. SYSTEM CONFIGURATION
cannot be started at all.
In the latter cases, when you try to launch SYSTEM CONFIGURATION, a warning message is
displayed to inform you about your limited access privileges:
Figure 2:
A Click OK to display the Spectra plus Login dialog box and
B open another session.
Figure 3: Spectra plus Login dialog box
C Click Cancel (in the SystemConfiguration message box) to continue with the access privi-
leges assigned to the current username.
If SYSTEM CONFIGURATION can be started (you are not connected as a User), you are able
to change account in the Spectra Plus view.
For this,
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SPECTRA V3 - SYSTEMCONFIGURATION Introduction
A click on the Change account… button to open the SPECTRA plus Log-
in dialog box.
Change account
button B Enter a User name,
C enter the corresponding Password and
D click OK.
1.4. Exploring SYSTEMCONFIGURATION
When you start SYSTEMCONFIGURATION, a window displays the current user. If you are not
logged as an administrator, you can change account (see section 1.3 User Access Privileges
page 4).
Figure 4: SYSTEMCONFIGURATION window
The navigation through the different sections of the Folder pane is based on the tree-like hierar-
chical list, similar to the one of Windows Explorer. The right side of SYSTEM CONFIGURATION
shows the contents of the section you click on the left.
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Introduction SPECTRA V3 - SYSTEMCONFIGURATION
Figure 5: Exploring SYSTEMCONFIGURATION
6 DOC-M80-EXX109 V1 — 11-2013
2. Configuring your Instrument
2.1. General View
Figure 6: General view
Table 1
Item Description
Site Self-explanatory
Type Click an instrument type in the Type list.
Fixed channels (Not editable) Displays the number of fixed channels
Sequential channels (Not editable) Displays the number of sequential channels.
Serial number Serial number of the spectrometer
Maintenance number When a major maintenance is performed, the maintenance number
must be incremented, by clicking on the Increment... button. This
operation prevents SPECTRAplus from testing the consistency of the
drift correction intensities (which changed a lot due to the mainte-
nance), but all the drift correction measurements must be per-
formed thereafter1.
Increment... Increments the maintenance number, see above
View history When the maintenance number is incremented, the user must write
a short report. Clicking on the View history button displays all the
reports.
1
when a drift correction is performed, SPECTRAplus normally controls that the variation of the intensities is
less than ±30 %; a bigger variation would mean that the wrong reference sample was used, or that the spectrometer
endures a problem;
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Configuring your Instrument SPECTRA V3 - SYSTEMCONFIGURATION
2.2. Users and Passwords View
Figure 7: Users and Passwords view
It is possible, in SPECTRAplus, to define user names and passwords. The user name is written in
the results database (Measure.MDB), to keep track of the data. The user belongs to a group; the
group defines which programs can be used and the options available.
Table 2
Group Description and rights
Administrators The users belonging to the Administrators group can perform any op-
eration.
Lab managers The users belonging to the Lab Managers group can create and modi-
fy methods (measurement methods, calibrations, applications, etc.) but
cannot modify the configuration (Line Library, SYSEM-
CONFIGURATION)
Interactive users The users belonging to the Interactive Users group can perform inter-
active evaluations
Users The users belonging to the Users group can only launch a measure-
ment and display the result of the automatic evaluation
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SPECTRA V3 - SYSTEMCONFIGURATION Configuring your Instrument
To create a new user
A Click on Add new user…;

 the Add New User dialog box shows up;
B Type the name in the User name text field;
C Type the password in the Password text box, and type it again in the Verification text box;
D Choose the group in the Group drop-down list;
E Set the expiration rules:

◦ Account valid until: date at which the account is deactivated, the user will not be able to
logon thereafter (e.g. useful for trainees and temporary workers);
◦ Session time limit: the user is automatically logged out when the delay is over (e.g.
useful to avoid identity errors when someone leaves the computer without logging out).
F Click on OK.
Figure 8: Add new user Definition dialog box
To modify an existing user
A select the user in the list and
B click on Modify selected user(s).

 The Add New User dialog box is displayed the again.
To remove a user
C select the user in the list and
D click on Remove selected user(s).
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Other options
Three other options are available:
 Trusted groups for CheckQuality: only the users in the selected group and in the group(s)
with higher rights can perform the measurement of a control sample which validates the
methods;
 Mode override password: this password is only active if in a Region of the LOADER (see
section 2.12 LOADER View page 25), one of the options Allow helium measurements
only or Allow vacuum measurements only is selected. If a password is defined, you will
be able to override the protected measurement mode. If you launch a measurement with
LOADER in a region with a different measurement mode than the one allowed for this
region, you will be asked this password. If you enter the right password, the measurement
will be performed whatever the measurement mode chosen. For instance, you select Allow
helium measurement only for Region 1 and you define a Mode override password. Then, in
the LOADER, you launch a measurement in the Region 1 with a vacuum measurement
mode. Therefore, you will be asked this password to override the regional allowed only
measurement mode.
 Vacuum password: If a password is defined, this prevents from accidental measurement
under vacuum with LOADER; the samples must then be validated with the VACUUMCHECK
program, which will ask the password.
2.3. Spectrometer Options View
Figure 9: Spectrometer Options view
The following options cannot be changed for the S8:
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Table 3
Item Description
Mask Changer Installed Select this check box if a primary collimator mask changer is
available.
To set up each mask of the mask changer, read section 2.9
“Masks View”, page 20.
Filter Changer Installed Select this check box if a primary beam filter changer is available.
To set up each position of the filter changer, read section 2.7
“Filters View”, page 17
Vacuum system installed Select this check box if an automatic vacuum system for sample
and spectrometer chamber is available on the selected instrument.
Vacuum seal installed Select this check box if the sample chamber and the spectrometer
chamber can be sealed by an anti-contamination valve.
Dual vacuum pump sys- Select this check box if a second vacuum pump is available for the
tem selected instrument.
Helium/nitrogen subsys- Select this check box if a Helium/nitrogen flushing system is avail-
tem able for the selected instrument.
Anticontamination valve Select this check box if an anti-contamination valve is mounted on
the selected instrument.
Scintillation counter Select this check box if a scintillation counter is installed on the
instrument.
To set up this scintillation counter, read section 2.11 “Detectors
View”, page 23
Water cooled climatisa- Select this check box if a closed cooling water system with de-
tion device ionized water is installed on the selected instrument.
The following options can be modified:
Table 4
Item Description
Measurement with seal Under the Vacuum seal installed option:
When this box is checked, the anti-contamination window is al-
ways in place.
Atmospheric helium only Under the Helium/nitrogen subsystem option
Select this option to forbid the measurement under low pressure
helium.
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Setting the 2-theta limits
Figure 10: Setting the 2-theta limits

The minimum and maximum values are used to prevent the instrument from collision. It is then
important to specify values not beyond the hardware limitations.
Table 5
Item Description
2-theta low Specify the minimum 2-theta value.
Values lower than this one will not be allowed for measurements.
2-theta high (SC) Specify the maximum 2-theta value when working with the scintil-
lation counter. This value must be included between the 2-theta
low and 2-theta high (FC) values. Values over this one will be
forbidden for measurement with the scintillation counter.
2-theta high (FC) Specify the maximum 2-theta value when working with the flow
counter. Values over this one will be forbidden for measurement
with the flow counter.
2-theta low(SC) Specify the minimum 2-theta value when working with the scintilla-
tion counter.
2-theta low (FC) Specify the minimum 2-theta value when working with the sealed
proportional counter.
theta high Maximum theta value
theta – 2-theta max Maximum (theta – 2theta max) value
Setting the detector high voltage limits
Figure 11: Setting the detector high voltage limits
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Table 6
Item Description
Flow Counter Enter the maximum high voltage value to be applied to the flow
counter.
Enter the maximum high voltage value to be applied to the scintilla-
Scintillation Counter
tion counter.
Sealed Proportional Enter the maximum high voltage value to be applied to the sealed
Counter proportional counter.
2.4. X-Ray Tube View
Figure 12: X Ray Tube view
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Table 7
Item Description
Model Model of the tube in use (for reference only)
Type Type of tube in use between Front Window and Side Window.
Anode Element used as anode between those proposed. This element is
used by EVAL2 to compute and display the Compton lines.
Window Window thickness.
Maximum voltage Maximum voltage (in kV) to be entered for measurement. This
value must be lower or equal to the highest possible voltage ad-
mitted for the X-ray generator in use
Minimum voltage Minimum voltage (in kV) to be entered for measurement. This val-
ue must be greater or equal to the lowest possible voltage admit-
ted for the X-ray generator in use
Switch off permitted Some x-ray tube models can be switched off. If the current tube
model that is installed on your spectrometer permits it, select that
check box to let the software switch off your x-ray tube.
Maximum current Maximum current (in mA) to be used for measurement. This value
must be lower or equal to the highest possible current admitted
with the X-ray generator in use
Minimum current Minimum current (in mA) to be used for measurement. This value
must be greater or equal to the lowest possible current admitted
for the X-ray generator in use
Maximum Power This is the maximum input power for the electric supply of the
tube; in order to protect the tube, this value limits the current.
Default Power This is the default input power for the electric supply of the tube;
this value sets the current of the tube when the default current is
used.
X rays incidence at sam- Incidence angle at sample.
ple
X rays take off angle at Take off angle at sample.
sample
Figure 13: Incidence and takeoff angles at sample
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2.5. Default Parameters View
Figure 14: Default Parameters view
Standby parameters
Table 8
Item Description
Delay (before switching Enter the time in seconds after which the generator enters stand-
to standby) by mode if no measurement is active.
Tube Voltage Enter the voltage in kV used in stand-by mode.
Tube Current Enter the current in mA used in stand-by mode.
Airlock mode = spec- When this option is checked, the window between the airlock and
trometer mode the measuring chamber is opened when the spectrometer is in
standby mode.
(Standby) Mode You can select in which mode the spectrometer should be set
when being in standby. When measuring only liquids, you may be
interested to have the standby in helium mode.
Flow Counter High tension of the flow counter or of the sealed proportional
counter when the spectrometer is not measuring.
Scintillation counter Idem but for the scintillation counter.
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Default parameters
Table 9
Item Description
Mode Mode which is proposed by default when creating a new measure-
ment method.
Timeout
Table 10
Item Description
Instrument setup Maximum time between the order of measurement sent by the
computer, and the effective beginning of measurement by the
spectrometer.
Typical value : 300s
Data ready Maximum time between two transmissions of data (the data are
sent by packet). This time is expressed as a linear function of the
counting time.
Typical value : 30s + 3  Counting time
Helium measurement: Maximum time of measurement with the Helium mode.
maximum duration
If the duration exceeds the timeout values, the measurement stops and an error is generated. If
the values are set to zero, then the timeout is not tested.
2.6. Scan Parameters view
Figure 15: Scan parameters view
The Scan parameters view defines the way the goniometer moves.
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Table 11
Item Description
2-Theta drive resolution The step sizes are multiples of this value
Minimum counting Self explanatory
time/step
Counting time resolution The counting times are multiples of this value
Maximum scanning speed Self explanatory
2.7. Filters View
When you click on Filters in the tree, you are asked to select one of the existing filter positions.
Figure 16:
To select a position,
A open the Filters folder by clicking on the +

or
double-clicking on Filters.
Figure 17: Filters view
This section describes the filters installed on the filter changer (or the single filter itself if there is
no filter changer), in the following way:
A In the Spectrometer Options view, make sure that the Filter Changer installed check box
is selected.
B Click Filters.
C Click the position (for e.g.: Position 1) that you want to define.
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D In the Filter Label text box, type in a name for the filter (for reference only).
E In the Material field box, type the chemical symbol of the element of the filter
— or —
leave it empty if there is no filter at that position.
F In the Thickness text box, enter the filter thickness.
G In the Aperture text box, enter the aperture diameter.
H Repeat steps D through H to set up additional filters.
Defining an empty position on the filter changer:
If you want to define a position as “no filter”, do the following:
A Click Filters.
B Click the subsection corresponding to the position that you want to define.
C In the Material field box, remove any chemical symbol.

Note
The number of available positions changes with the selected instrument.
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2.8. Collimators View
When you click on Collimators in the tree, you are asked to select one of the existing collimator.
Figure 18: Collimators view
A Select one of the collimator.
Figure 19: Displaying the parameters of a collimator
If the corresponding feature is available, you can install a bidimensional collimator changer
which can manage up to four Soller collimators.
To define each collimator:
B Enter the label of the first collimator in the Label text box.
C In the Aperture text box, enter the divergence of the Soller collimator in degrees.
D Repeat steps B through C to define additional collimators in the corresponding group boxes.
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2.9. Masks View
When you click on Masks in the tree, you are asked to select one of the existing masks. Three
masks are originally available but you can add some typing a number in the Number of sup-
plementary (manual) masks field box.
Figure 20: Masks view in the case of a spectrometer with a mask changer
A Select a Mask to display its parameters.
Figure 21: Displaying the parameters of a mask
B Enter the label of the first mask in the Label text box.
C In the Aperture text box, enter the diameter of the sample cup for which the mask is opti-
mized.
D If you want the current mask to be the default one, check the Select current mask as de-
fault box.
 For the supplementary masks this box becomes:
Defining a position of the changer as open
In order to define a position as open, enter the aperture of irradiation without mask in the Aper-
ture text box.
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2.10. Crystals View
When you click on Crystals in the tree, you are asked to select one of the existing crystals.
Figure 22: Crystals view
E Select a crystal.
Figure 23: Displaying he parameters of a crystal
A Under Type and d-spacing, click the crystal type in the Type list.
B Change the settings as needed. See descriptions below.
Note
The number of available crystal tabs depends on the selected instrument.
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Table 12
Setting Description
2d Nominal 2d-value corresponding to the selected crystal. For some of the
listed crystals, this value can be adjusted. For these crystals, the
program selects automatically the Adjustable check box and
places the 2d Nominal value in an editable box.
Higher orders visibility It is possible to specify which orders of reflection are practically
visible for the crystal under the normal adjustment conditions. This
provision is designed to help the qualitative software to identify the
peaks; e.g. 2nd order has to be disabled for Ge.
2-Theta calibration coef- You can view (and change) the calibration coefficients that were
ficients computed during execution of the automatic calibration routine
SPECTROMETERALIGNMENT:
Common Coefficients: when this button is selected (its default
state), SPECTROMETERALIGNMENT performs one 2-
calibration per crystal and the same calibration coefficients are
applied to all collimators. On the contrary, when this button is not
pressed, the calibration coefficients for one given crystal are com-
puted for each collimator.
View/edit calibration for collimator: when this button is selected,
you can choose a collimator in the drop-down list and display or
edit the calibration coefficients for it.
Multilayer When the crystal is a multilayer composite, you can correct for the
refraction due to the multilayer by using the following formula:
2delta
2  2 0 
sin  0
Broad Peaks When performing a quantitative evaluation of measured step-
scans, the evaluation program runs a peak search in order to iden-
tify the actual lines. The search is based on a second derivative
peak search algorithm which main parameter is the expected
peak-width (Pw).
When the Broad Peaks check-box is cleared, Pw is set equal to
the collimator aperture (Lc).
When the Broad Peaks check-box is selected, Pw is given by the
following formula:
PW  LC  LB    sin  
2 2 2
where LB is a constant line broadening term and  the coefficient

giving the broadening with sin.
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2.11. Detectors View
When you click on Detectors in the tree, you are asked to select one of the existing detectors.
Figure 24: Detectors view
A Select a detector to display the parameters.
Figure 25: Displaying the settings for a detector
Table 13
Setting Description
Detector type To select a detector type: Flow Counter,
Scintillation Counter, Sealed Proportional
Counter or Solid State Counter.
Active area Corresponds to the entrance window aper-
ture.
Window material Formula of the material which the window is
made of.
Active Material Identification of the gas (Material).
Detection active mass Equivalent mass of the identification gas.
Window thickness Self explanatory.

Window density Self explanatory.
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The following table gives the list of other parameters that can be set up (see Figure 25). Notice
that some instruments can have 2-channel detectors. The second channel is activated as soon
as the maximum pulse rate of the first one is reached. You must then set up two detection win-
dows. If the detector installed on your instrument is a single-channel detector, SYSTEM-
CONFIGURATION does not take the second detection window setup into account.
Table 14
Setting Description
Crystal Select the crystal for which you want to set up the selected detec-
tor.
High Voltage High voltage value for the selected crystal
Gain Amplifier gain for the selected crystal at a given 2-theta angle
Maximum rate Expected saturation point (for information only)
Average dead time Used for the dead-time correction, unless the Automatic optimi-
zation option is chosen in METHODWIZARD
Line Shift Correction Must be selected for the gas detector, must be cleared for the
scintillation counter; it compensates the screening generated by
the charge effect around the wire in the gas at high count rates.
LLD Default - i.e., before adjustment - value of the lower limit of detec-
tion for the selected detector type
ULD Default - i.e., before adjustment - value of the upper limit of detec-
tion for the selected detector type
Shaping Shape factor (time constant, the highest, the less the background
but the higher the dead time)
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2.12. LOADER View
Figure 26: LOADER view
Note
In the case of the S30X, SRS and MRS spectrometers, Cups is the only region
available.
Automation
 If the samples are brought through a conveyor belt, select the Tape transport installed
check box.
 The samples on the conveyor belt must always be analyzed with the face up. If the samples
need to be returned, select the Analyzed face up check box.
Below is a list of the LOADER items with their attributes and coordinates.
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Setting the regions parameters
A Select a region to display its parameters:
Figure 27: Setting the parameters for a region
Properties
Table 15
Setting Description
Sample diameter Size of the samples currently handled.
Region is active Select this check box to indicate that this region exists on the
LOADER.
Display columns letters Select this check box to display the column letters.
Display rows numbers Select this check box to display the row numbers.
Allow helium measure- Samples defined in this region zone can only be measured under
ment only helium.
Allow vacuum measure- Samples defined in this region can only be measured under vacu-
ment only um.
Z coordinate Coordinate of the loader plate.
Grabber and Cup drop-
down lists
If necessary select a grabber or a cup in the drop down lists.
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Sample positions and spacing
Table 16
Setting Description
First column, first row Self explanatory
Last column, last row
X, Y coordinates (in mm)
x and y spacing Spacing between positions in x and y (in mm)
Non physically availa- Positions that are not available.
ble positions To add a non available position
A Click on Add to display the Loader Position dialog box.
B Type a position or a group of positions in the field box and

C Click OK.
To remove a position,
D Select a position in the list and
E Click on Remove.
Reserved positions Positions that are reserved (for instance for the input position). Pro-
ceed as for the Non physically available positions to add or remove
reserved positions.
There are four text fields to define the not available positions, and four to define the reserved
ones. In each field, you can type:
 a single position, e.g. "A,1";

 a zone, the first and the last column are separated by ":", the first and the last line as well;
there can be up to 4 columns and 8 lines in a region, e.g. "A:D,1:8".
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Image of the S8 Loader
Figure 28: Image of the S8 Loader
Renaming a region
You can rename a region
A Click on the Rename loader region… button.

 It displays the Rename Loader Region dialog box.
Rename region button
B Type the region name in the text box and click OK
Figure 29: Rename Loader Region dialog box
Setting the Auto Buffer
The buffer positions are defined in the Auto Buffer subsection.
28 DOC-M80-EXX109 V1 — 11-2013
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Figure 30: Definition of the buffer positions
They should be reserved. To reserve them,
A Click on Mark buffer as reserved.

 They will appear in the Reserved positions list of the corresponding region subsection.
2.13. Axis references View
Figure 31: Axis References view
This view makes it possible to view the values of the reference points (or ZI) for the crys-
tal/collimator/detector combination. You can edit them for a selected crystal in a dialog box dou-
ble clicking on it.
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However, these positions are calculated by the SPECTROMETERALIGNMENT calibration rou-

tine (Goniometer check box) and there is no need for changing them.
Figure 32: Axis References dialog box
2.14. Instrument Connection View
Figure 33:
Setting the Networking parameters
The S8 can be connected to a network as a computer. The connection parameters are defined
in the Networking parameters area.
A Enter the Instrument MAC Address, the IP Address and the Port number.
B You can search for an Instrument MAC Address clicking on the Browse… button.
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C Click then on Validate and store.
Transferring a configuration file
To transfer a configuration file:
A Search for the parameters configuration file (*.ini) clicking on the

browse button.
Browse button
B Load the file clicking on the Download button.
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32 DOC-M80-EXX109 V1 — 11-2013
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SPECTRA V3 - SYSTEMCONFIGURATION Index
3. Index
2 M
2d ............................................................................. 21 Mask (collimator)
2-Theta defining as Open .................................................. 20
limits ..................................................................... 12 setting as default .................................................. 20
Material
of filter .................................................................. 17
A
Access Privileges..................................................... 4 P
Analyzed face up .................................................... 25
Aperture Password .................................................................. 5
of collimator .......................................................... 19 Mode override ...................................................... 10
of filter .................................................................. 17 Passwords
Auto Buffer ............................................................. 28 at delivery time ....................................................... 8
Axis References view ............................................ 29 changing the .......................................................... 8
C R
CheckQuality .......................................................... 10 Renaming
Collimators view ..................................................... 19 Region ................................................................. 28
Crystals view .......................................................... 21
S
D
Scan Parameters view ........................................... 16
detector Standby mode ........................................................ 15
high voltage limits................................................. 12
Detectors
high voltage limits................................................. 13
T
Tape transport installed ........................................ 25
F Thickness
of filter .................................................................. 17
Filter Timeout error ......................................................... 16
defining a position as no filter ............................... 18 Type
Filters view ............................................................. 17 of crystal .............................................................. 21
H U
Helium User name ................................................................ 5
loader region ........................................................ 26 Users ......................................................................... 8
Users and Passwords view ..................................... 8
L
V
Label
of collimator .......................................................... 19 Vacuum
of filter .................................................................. 17 loader region ........................................................ 26
Limits password ............................................................. 10
2-Theta ................................................................. 12 VacuumCheck ........................................................ 10
detector high voltage ............................................ 13
X-ray tube current ................................................ 14
X-ray tube high voltage ........................................ 14
X-ray tube power .................................................. 14
Z
ZI 29
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Index SPECTRA V3 - SYSTEMCONFIGURATION
34 DOC-M80-EXX109 V1 — 11-2013

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SPECTRAplus for S8 TIGER

Bruker AXS GmbH

(intentionally left blank)

1 Installing SPECTRAplus ......................................................................... 3

2 Starting with SPECTRAplus ................................................................... 5

3 SPECTRAplus LAUNCHER ..................................................................... 7

(intentionally left blank)

1 environment variables and parameters that are linked to a specific account

(intentionally left blank)

Figure 1: Error message prompting to log on

The first time:

B Type “Admin” (with an uppercase A) in the User name text box

C Type “admin” (with a lowercase A) in the Password dialog box.

Figure 2: SPECTRAplus Login dialog box

A Select Program in the Start menu

B Select Spectraplus LAUNCHER in this list

3.1. Aim of SPECTRAplus LAUNCHER

A go to the Modules/Input/Database tab, and

B include the SampleEvaluationOperator and SampleMeasureOperator fields in the

3.2. Managing Operators

The management of operators is made in SYSTEM CONFIGURATION, in the Users view.

Figure 3: Users management in SYSTEM CONFIGURATION

See the related documentation for more information.

3.3. Logging On and Logging Off

Figure 4: SPECTRAplus Login dialog box

Figure 5: Change User dialog box

3.4. Logging under Different Windows Accounts

3.5. Using SPECTRAplus LAUNCHER

3.5.1. SPECTRAplus LAUNCHER toolbar

Figure 6: SPECTRAplus LAUNCHER toolbar

 The Measurement gives access to the LOADER program to measure samples;

3.5.2. SPECTRAplus LAUNCHER menu

Figure 7: SPECTRAplus LAUNCHER menu

Language Selection Option

SPECTRAplus software is available in several languages.

A Display the SPECTRAplus LAUNCHER menu

C Select the language of your choice in the drop-down list.

1. Introduction ........................................................................................... 3

2. How to Create Routine Specimens on the LOADER.......................... 5

3. How to Create Reference Specimens on the LOADER.................... 15

4. How to Send Specimens to the Measurement Process .................. 24

5. Measurement Functionalities ............................................................ 33

5.4. How to Schedule Measurements ................................................................ 37

6. Protection Functionalities .................................................................. 41

7. How to Print Online Specimens and Results ................................... 45

8. Appendix.............................................................................................. 53

9. Index..................................................................................................... 63

Figure 1: LOADER screen

LOADER is started from SPECTRA LAUNCHER by clicking the Measure button.

Figure 2: SPECTRAplus LAUNCHER

Figure 3: Starting LOADER from APPLICATION WIZARD

 Using the Flexi-Grid: table style definition

2.1. How to Create New Specimens Using the

A Start with selecting an empty position on the virtual loader.

Figure 4: ANALYSIS WIZARD tab

 The ANALYSIS WIZARD window will be displayed as shown below.

D Click the Next button to go to the first step.

E Enter the sample name in the Specimen ID field. Then

F Click the Next button.

 In this example, no more information is required, there is only one step.

To complete the sample creation, you can either:

G Click the Finish button.