CCP14
Tutorials and Examples
Peak Fitting using Xfit-Koalariet (Coelho and Cheary) for Win95/NT
Including individual peak profiles for Publication Quality Output
The CCP14 Homepage is at http://www.ccp14.ac.uk
[The reference to use for XFIT or FOURYA in any resulting publications is:
Cheary, R. W. & Coelho, A. A. (1996). Programs XFIT and FOURYA, deposited in CCP14 Powder Diffraction Library,
Engineering and Physical Sciences Research Council, Daresbury Laboratory, Warrington, England.
(http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm)]
- To get a publication quality output that includes each peak profile;
- From the Options Box, select File Details, General Display
Options, Peak Display Options. Highlight the Pk Calcs
for each peak you wish to see in the output and click on the
Set to Use in the Options box
- Because of the lack of overlap and low backgrounds in this example,
the separate peak profiles at the bottom are not obvious but
we have zoomed up to show this effect.
- Zoom up to the area you wish to get the pulication quality
output data for. In this case the data will go from
~29.839 to ~125.2.
- From the top menu bar, use the Edit, Create xy Report. And
save the file when prompted.
- Then import the files into your favourate spreadsheet
graphing program (the difference can be calculated in the
spreadsheet) for graphing.
The file would look something like the following, an extra two columns
for each peak:
00003.dat 00003.dat 00003.dat 00003.dat 00003.dat 00003.dat
x Yobs x Ycalc x Peak x Peak x Peak x Peak
29.8156 14.0000 29.8156 14.9063 29.8156 13.0583 29.8156 0.0055 45.4145 0.0000 92.3138 0.0002
29.8499 18.0000 29.8499 14.9267 29.8499 13.0782 29.8499 0.0055 45.4487 0.0000 92.3481 0.0002
29.8841 17.0000 29.8841 14.9471 29.8841 13.0980 29.8841 0.0056 45.4830 0.0000 92.3823 0.0002
29.9183 16.0000 29.9183 14.9673 29.9183 13.1177 29.9183 0.0056 45.5172 0.0000 92.4165 0.0002
29.9525 14.0000 29.9525 14.9875 29.9525 13.1374 29.9525 0.0056 45.5514 0.0000 92.4507 0.0002
29.9867 18.0000 29.9867 15.0076 29.9867 13.1570 29.9867 0.0056 45.5856 0.0000 92.4849 0.0002
30.0209 16.0000 30.0209 15.0276 30.0209 13.1765 30.0209 0.0056 45.6198 0.0000 92.5191 0.0002
30.0551 12.0000 30.0551 15.0476 30.0551 13.1960 30.0551 0.0056 45.6540 0.0000 92.5533 0.0002
.
.
.
.
125.1194 1.0000 125.1194 1.0043 125.1194 0.0000
125.1536 1.0000 125.1536 1.0042 125.1536 0.0000
125.1878 1.0000 125.1878 1.0042 125.1878 0.0000
125.2220 1.0000 125.2220 1.0041 125.2220 0.0000