Calculating Error Histograms from Binary Composition Input Files
CalcZAF can also calculate error histograms from appropriate input files containing binary compositions and experimentally measured k-ratios. See the Analytical | Calculate Binary Intensities menu.
The user may select an input file of binary compositions for the calculation of error histograms. The calculations are based on the current ZAF and MAC selections. The output is filtered using the options in the Binary Calculation Options dialog.
Note that all input files for binary calculations have a .DAT extension and must conform to the format specified below. Do not confuse these files with CalcZAF input files or other files with the extension .DAT. Use a text editor to examine the input file if necessary.
Some sample input files of binary compositions are supplied,
e.g., AUAGCU2.DAT, NISTBIN.DAT and POUCHOU.DAT. An example of the file format is
seen here:
79 29
2 5 15. 52.5
.8015 .1983 .7400 .0
79 29 2 5
15. 52.5 .6036 .3964
.5110 .0
79
29 2 5 15.
52.5 .4010 .5992 .3120
.0
79 29
2 5 15. 52.5
.2012 .7985 .1450 .0
The data file
format assumes one line for each binary. The first two columns are the atomic
numbers of the two binary components to be calculated. The second two columns
are the x-ray lines to use ( 1 = ka, 2 = kb, 3 = la, 4 = lb, 5 = ma, 6 = mb, 7 =
Ln, 8 = Lg, 9 = Lv 10 = Ll, 11 = Mg, 12 = Mz, 13 = specified, that is, do not
calculate the intensity). The next two columns are the operating voltage and
take-off angle. The next two columns are the weight fractions of the binary
components. The last two columns contains the k-exp values for calculation of
k-calc/k-exp. If the second element x-ray line is "specified" (iray = "13"),
then no experimental k-ratio value is required.
Note that although the
k-ratio file format example above has two emitting elements (so that two k-ratio
error sets will be calculated), only one emitting element per line is actually
required, as in the following example (where the x-ray line of "13" in the
fourth column indicates an "absorber only", specifically an element by
difference from 1.0):
13 26
1 13 20
52.5 0.241 .0 0.124
.0
13 26
1 13 25 52.5
0.241 .0 0.098 .0
13 26 1
13 30 52.5 0.241
.0 0.083 .0
26 13 1 13
20 52.5 0.759 .0
0.736 .0
26
13 1 13 25
52.5 0.759 .0 0.742
.0
26 13
1 13 30 52.5
0.759 .0 0.748 .0