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in Analytical
Chapter 3 Chemistry
From the ways that we deal with our finances using software applications such as Quicken to our
modes of communication with friends, relatives, and colleagues using Mozilla Thunderbird, and
Microsoft® Outlook, the personal computer has revolutionized nearly every aspect of our lives.
Physical chemists use applications such as Gaussian, Gamess, and MPQCC to carry out quantum
calculations. Biological chemists and organic chemists use molecular mechanics programs such
as Spartan to build and investigate the properties of molecules, and inorganic chemists exploit
ChemDraw to visualize molecules. Certain software programs transcend specialization and are
used in a broad range of fields. In analytical chemistry and many other areas of science, spread-
sheet programs provide a means for storing, analyzing, and organizing numerical and textual
data. Microsoft® Excel is an example of this type of program.
T he personal computer revolution has produced many useful tools for students, chem-
ists, biologists, and many other scientists and engineers. The spreadsheet is one of
the best examples of these applications. Spreadsheets are versatile, powerful, and easy to
use. They are used for record keeping, mathematical calculations, statistical analysis, curve
Stephen Ausmus/US Department of Agriculture
fitting, data plotting, financial analysis, database management, and a variety of other tasks
limited only by our imaginations. State-of-the-art spreadsheet programs have many built-in
functions to help us accomplish the computational tasks of analytical chemistry. Through-
out this text, we present examples to illustrate some of these tasks and show the actual
spreadsheets for performing them. We use Microsoft® Excel 2010 or 2007 for these examples
and exercises because of the program’s popularity and widespread availability. We assume
throughout that Excel is configured with default options as delivered from the manufacturer
unless we specifically note otherwise. You will find many more examples, more elaborate
explanations of spreadsheet methodology, and expanded treatments of some of the theory
of analytical chemistry in the ancillary text Applications of Microsoft® Excel in Analytical
Chemistry, 2nd ed.1
In this chapter, we present some introductory spreadsheet operations, including entering
text and data, formatting cells, and making several useful calculations. In later chapters, we
explore how to process and display large amounts of data using Excel’s built-in numerical,
statistical, and graphing functions.
1
For more information on the use of spreadsheets in chemistry, see S. R. Crouch and F. J. Holler
Applications of Microsoft® Excel in Analytical Chemistry, 2nd ed., Belmont, CA: Brooks/Cole, 2014.
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3A Keeping Records and Making Calculations 49
3A-1 Getting Started
In this book, we will assume that you are familiar with Windows™ . If you need as-
sistance with Windows, please consult the Windows guide Getting Started or use the
available on-line help facility. To start Excel, double click on the Excel icon, as shown
in the margin, or use the Start button and click on Start/All Programs/Microsoft
Office/Microsoft Office Excel 2010 (or 2007 if you have that version). The window
shown in Figure 3-1 then appears on your computer screen.
Versions of Excel prior to Excel 2007 contained menus such as File, Edit, View,
Insert, Format, and Tools, among others. The menus and toolbars have been
File button
Tabs
Fill handle
Minimize/maximize
ribbon
Mouse pointer
Figure 3-1 The opening window in Microsoft Excel. Note the location of the File button, the Quick Access Toolbar, the active cell,
and the mouse pointer.
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50 Chapter 3 Using Spreadsheets in Analytical Chemistry
completely removed from Excel 2007 and 2010 and replaced by the ribbon, a
two-dimensional layout of icons and words. Each tab, such as Home, Insert, Page
Layout, Formulas, Data, Review, and View, brings up a different ribbon with its
own set of icons and descriptions. Although the ribbon takes up space, it can be
minimized by clicking the minimize ribbon arrow, by entering Ctrl1F1, or by
right clicking anywhere on the ribbon and selecting Minimize the Ribbon from
the list that appears. In order to maximize workspace, we suggest that you operate
with the ribbon minimized. Excel 2007 does not have the File button. Instead com-
mands such as Save, Print, Open, Close, and Send are located in the Office button
to the left of the Home tab.
Below the ribbon in Figure 3-1 is the worksheet consisting of a grid of cells ar-
ranged in rows and columns. The rows are labeled 1, 2, 3, and so on, and the col-
umns are labeled A, B, C, and so on. Each cell has a unique location specified by its
address. For example, the active cell, which is surrounded by a dark outline as shown
in Figure 3-1, has the address A1. The address of the active cell is always displayed
in the box just above the first column of the displayed worksheet in the formula bar.
You can verify this display of the active cell by clicking on various cells of the work-
sheet. A workbook is a collection of worksheets and can be comprised of multiple
worksheets available by clicking the tabs at the bottom labeled Sheet1, Sheet2, and so
forth. The term spreadsheet is a generic term and usually refers to a worksheet.
=2*B21B314*B4[↵]
Excel formulas always begin
with an equals sign [5]. ❯ This expression is called a formula. In Excel, formulas begin with an equal sign [5]
followed by the desired numerical expression. This formula will calculate the molar
mass of H2SO4 by summing twice the atomic mass of hydrogen (cell B2), the atomic
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3A Keeping Records and Making Calculations 51
mass of sulfur (cell B3), and four times the atomic mass of oxygen (cell B4). The result
should be as shown in Figure 3-2.
Note in Figure 3-2, that Excel presents the molar mass of sulfuric acid to five dig-
its past the decimal point. In Chapter 6, we discuss the significant figure convention,
which indicates that the molar mass should only be expressed to three digits beyond
the decimal point since the atomic mass of sulfur is only known to this number
of digits. Hence, a more appropriate result would be 98.079 for the molar mass of
H2SO4. To change the number of digits, display the Home ribbon, and then click
on cell B6. From the Cells group, select the Format command and Format Cells . . .
from the pull down menu. The Format Cells window shown in Figure 3-3 then ap-
pears on the screen.
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52 Chapter 3 Using Spreadsheets in Analytical Chemistry
Select the Number tab and then Number from the list. In the Decimal places
box select or type 3. Click the OK button. Cell B6 should now contain 98.079.
Note that the effect of changing the number of decimal places can be previewed in
the Sample box in the Format Cells window. You can also increase or decrease the
number of decimal places by clicking the Increase or Decrease Decimal button in the
Number group on the Home ribbon (see the margin).
Cell B652*B21B314*B4[↵]
All formulas in a worksheet
can be revealed by holding the ❯ The spreadsheet should now appear as shown in Figure 3-4. This documentation
indicates the data entered by the user and shows the formula entered in cell B6 to
control key (Ctrl) while pressing
and releasing the grave accent calculate the molar mass of sulfuric acid. In many cases, it is apparent which cells
key ` located to the left of the contain user-entered data. Hence, often the documentation section will contain only
number 1 key on the keyboard. formulas.
Release the Ctrl key. To return to If desired, you can save your file to the hard disk by clicking on the File (Office in
the results, repeat the Ctrl 1 `
Excel 2007) button and choosing Save As. You can save as an Excel Workbook and var-
operation.
ious other formats including a format compatible with Excel 97-2003. Choose Excel
Workbook and enter a location and a file name such as molarmass. Excel will au-
tomatically append the file extension .xlsx to the file name so that it will appear as
molarmass.xlsx. Choosing to save in a format compatible with Excel 97-2003
appends the file extension .xls to the file.
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3B More Complex Examples 53
When you have finished entering the text, the worksheet should appear as shown in
Figure 3-5.
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54 Chapter 3 Using Spreadsheets in Analytical Chemistry
Figure 3-6 Changing the column width. Left: place the mouse pointer on the boundary between column A and column B, and drag
to the right to the position shown on the right.
1[↵]
27.6115[↵]
27.2185[↵]
Note that it does not matter to
Excel whether you use lower or ❯ To find the mass of the sample in cell B5, we need to calculate the difference between
the value in cell B3 and that in cell B4, so we type
upper case letters to refer to cells
in a formula. Excel treats them
all as upper case. 5b32b4[↵]
Continue entering data for samples 2 and 3 so that the worksheet appears as shown
in Figure 3-7.
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3B More Complex Examples 55
5b72b8[↵]
❮ The fill handle permits you to copy
the contents of a cell to other cells
either horizontally or vertically,
but not both. Just click on the fill
handle, and drag from the current
cell to the last cell where you want
the original cell copied.
Figure 3-8 Use of the fill handle to copy formulas into adjacent cells of a spreadsheet. In
this example, we clicked on cell B5, clicked on the fill handle, and dragged the rectangle to
the right to fill cells C5 and D5. The formulas in cells B5, C5, and D5 are identical, but the
cell references in the formulas refer to data in columns B, C, and D, respectively.
Figure 3-9 Entering the data into the spreadsheet in preparation for calculating the mass of
dry silver chloride in the crucibles.
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56 Chapter 3 Using Spreadsheets in Analytical Chemistry
Again click on cell B9, click on the fill handle, and drag through columns C and D
to copy the formula to cells C9 and D9. The mass of silver chloride should now be
calculated for all three crucibles.
Making Complex Calculations with Excel
As we shall learn in Chapter 12, the equation for finding the %chloride in each of
the samples is
mass AgCl
3 molar mass Cl
molar mass AgCl
%chloride 5 3 100%
mass sample
mass AgCl
3 35.4527 grams/mol
143.321 gram/mol
5 3 100%
mass sample
Our task is now to translate this equation into an Excel formula and type it into cell
B11 as shown below.
5B9*35.4527*100/143.321/B5[↵]
Once you have typed the formula, click on cell B11, and drag on the fill handle to
copy the formula into cells C11 and D11. The %chloride for samples 2 and 3 should
now appear in the worksheet as shown in Figure 3-10.
Figure 3-10 Completing the calculation of percent chloride. Type the formula in cell B11,
click on the fill handle, and drag to the right through cell D11.
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3B More Complex Examples 57
select cell A15, and type Cell B5[↵]. Now select cell B5, and highlight the
formula displayed in the formula bar. Click on the Copy icon in the Clipboard
group on the Home tab as shown in the margin. To prevent Excel from copying
the formula and changing the cell references, hit the Escape key on the keyboard to
cancel the operation. The text copied, however, is still in the Windows clipboard.
Now select cell A15, and position the cursor after the B5 in the formula bar. Click
on the Paste icon as shown in the margin. This operation will copy the formula
for the mass of sample into cell A15 as a text string. In cells C5 and D5, the same
formula is used except that the relative references changed to columns C and D
when we used the fill handle. Because the same formula is used, the documenta-
tion does not need to include these cells. In cell A16, type Cell B9[↵]. Copy
the formula from cell B9 as before. In Cell A17, type Cell B11[↵], and copy
the formula from this cell. When you have finished, the worksheet should appear
as in Figure 3-11.
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58 Chapter 3 Using Spreadsheets in Analytical Chemistry
appear as a subscript as in mppt. Select cell A3. In the formula bar, use the mouse
to highlight (select) the ppt part of mppt. With ppt highlighted, click the right
mouse button, and select Format Cells from the list. The Format Cells window
shown in Figure 3-12 should appear.
Note that since cell A3 contained only text, the Font tab automatically appears in the
window. Recall from the molar mass example that, when there are numbers in the cell
or an entire cell is selected, the Format Cells window contains tabs for Number, Align-
ment, Font, Border, Fill, and Protection. Select Subscript in the Effects box so that a
checkmark appears as shown. Click on the OK button, and note that cell A2 now con-
tains mppt as a label for mass of precipitate. Similarly in cells A4, A5, and A6, type msamp,
MFe, and MO as labels for sample mass, atomic mass of iron, and atomic mass of oxygen.
52*B513*B6[↵]
53*B514*B6[↵]
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3B More Complex Examples 59
The molar masses of Fe2O3 (159.692) and Fe3O4 (231.539) should appear in cells
B8 and B9. If more than three digits beyond the decimal point are displayed, change
the number format to show three digits.
mppt
3 2 MFe
MFe2O3
% Fe 5 3 100%
msamp
5B3/B8*2*B5/B4*100[↵]
The calculation should return the result 33.32 for % Fe. Again adjust the number of
significant figures if too many digits are displayed.
For Fe3O4, the equation for the percentage is
mppt 2
3 3 MFe3O4
MFe2O3 3
% Fe3O4 5 3 100%
msamp
5B3/B8*2/3*B9/B4*100[↵]
This action should return the result 46.04 for % Fe3O4. Note that because these
calculations involve only multiplications and division, it is not necessary to tell
Excel the order in which to do the calculations. This hierarchy of operations is neces-
sary when there is a combination of multiplications or divisions and additions or
subtractions.
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60 Chapter 3 Using Spreadsheets in Analytical Chemistry
in cells B8 and B9 to be relative references when we copy the formulas into cells
C11 and C12. We can make a reference an absolute reference by putting a dollar
sign before the column letter and a second dollar sign before the row number. In
order to change these references, we will use Excel’s Find and Replace functions.
With the cursor on cell A1, click on Find & Select on the Home ribbon. Choose
Replace… from the drop-down menu. Enter B5 in the Find box and $B$5 in
the Replace box as shown in Figure 3-14. Repeat for references B8 and B9. As a
result, these cells become
We can then copy these results into cells C11 and C12 to calculate the percent-
ages for sample 2. Click on cell C11 after copying, and note that only the relative
references without the dollar signs have changed to column C values. The final work-
sheet after adding Documentation is shown in Figure 3-15. Save your worksheet to
the disk with a file name such as grav_analysis.xls.
In this chapter, we have begun to explore the use of spreadsheets in analytical
chemistry. We have examined many of the basic operations of spreadsheet use in-
cluding data and text entry and formatting, basic calculations, and the use of relative
and absolute cell references. In other spreadsheets in this book and in our ancillary,
Applications of Microsoft® Excel in Analytical Chemistry,2 we build on the techniques
that we have acquired and learn much more about Excel.
2
S. R. Crouch and F. J. Holler, Applications of Microsoft® Excel in Analytical Chemistry, 2nd ed.,
elmont, CA: Brooks/Cole, 2014.
B
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deemed that any suppressed content does not materially affect the overall learning experience. Cengage Learning reserves the right to remove additional content at any time if subsequent rights restrictions require it.
Questions and Problems 61
WEB Use a search engine to locate Excel 2010 supported file formats. Describe files with
WORKS extensions .csv, .dbf, and .ods. Which of these file formats can Excel open and which
can it save? Find file formats that are not supported in Excel 2010. What is a .wks file
format? What is a .xlc format? Are there any file converters that will translate a Lotus
1-2-3 file into an Excel compatible file?
*Answers are provided at the end of the book for questions and problems marked with an asterisk.
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Calculations Used
in Analytical
CHAPTER 4 Chemistry
Avogadro’s number is one of the most important of all physical constants and is central to the
study of chemistry. A worldwide effort is under way to determine this important number to 1 part
in 100 million. Several spheres like the one shown in the photo have been fabricated specifically
for this task, and it is claimed they are the most perfect spheres in the world. The diameter of
the 10-cm sphere is uniform to within 40 nm. By measuring the diameter, the mass, the molar
mass of silicon, and the spacing between silicon atoms, it is possible to calculate Avogadro’s
number. Once determined, this number may be used to provide a new standard mass—the silicon
kilogram. For more information, see Problem 4-41 and Web Works.
CSIRO Australia I n this chapter, we describe several methods used to compute the results of a quantitative
analysis. We begin by presenting the SI system of units and the distinction between mass
and weight. We then discuss the mole, a measure of the amount of a chemical substance.
Next, we consider the various ways that concentrations of solutions are expressed. Finally, we
treat chemical stoichiometry. You may have studied much of the material in this chapter in
your general chemistry courses.
4A-1 SI Units
Scientists throughout the world have adopted a standardized system of units known
SI is the acronym for the French
“Système International d’Unités.” ❯ as the International System of Units (SI). This system is based on the seven funda-
mental base units shown in Table 4-1. Numerous other useful units, such as volts,
hertz, coulombs, and joules, are derived from these base units.
To express small or large measured quantities in terms of a few simple digits, pre-
The ångstrom unit Å is a non-SI unit of fixes are used with these base units and other derived units. As shown in Table 4-2,
length that is widely used to express the
wavelength of very short radiation such these prefixes multiply the unit by various powers of 10. For example, the wavelength
as X-rays (1 Å 5 0.1 nm 5 10210 m). of yellow radiation used for determining sodium by flame photometry is about
Thus, typical X-radiation lies in the range 5.9 3 1027 m, which can be expressed more compactly as 590 nm (nanometers);
of 0.1 to 10 Å. the volume of a liquid injected onto a chromatographic column is often roughly
50 3 1026 L, or 50 µL (microliters); or the amount of memory on some computer
hard disks is about 20 3 109 bytes, or 20 Gbytes (gigabytes).
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deemed that any suppressed content does not materially affect the overall learning experience. Cengage Learning reserves the right to remove additional content at any time if subsequent rights restrictions require it.