CCP14
Tutorials and Examples
Peak Fitting using Xfit-Koalariet (Coelho and Cheary) for Win95/NT
Supported Data Formats
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)]
XFIT Supports The following data formats
RIET7/LHPM/CSRIET DAT (*.dat) constant count time XRD format
Description
- Please note that while the Riet7 format is strictly defined,
XFIT reads the start, step, stop and counts as free format.
Thus, the counts can be in column or any format as long as
there is a spacer between each count.
- 4 Lines Header,
- Start, step and stop in 10F8 format
- Counts in 10F8 format
Example:
Header Line 1
Header Line 2
Header Line 3
Header Line 4
15.000 0.020 120.000
168 177 166 163 159 145 174 156 161 171
164 164 159 145 151 173 179 145 147 160
161 153 156 153 165 157 159 149 165 147
173 177 165 164 148 145 158 167 152 143
etc,
etc,
XFIT XDD (*.xdd) format
Description
- Header data can be free format - counts in column, etc
- Header within the following header markers /* */
- Start angle
- Step Angle
- Stop/Finish Angle
- Counting time spend on each step
- A number (unused by XFIT)
- Wavlength (unused by XFIT)
- Counts in free format - must have spacer between them.
Example:
/*
SampleIdent Y2O3 heated 1200c DataFileName YO960829
DiffrType PW3710 GeneratorVoltage 40 TubeCurrent 40
Anode Cu Alpha1 1.54060 Alpha2 1.54439 Ratio 0.50000
MonochromatorUsed YES DivergenceSlit 1 ReceivingSlit 0.3
*/
15.000 0.020 110.000 1 5.00 1
376 364 408 357 392 368 364 353 368 368
349 368 364 380 349 380 353 400 364 372
361 372 345 372 353 306 384 334 345 357
338 372 331 361 338 368 376 353 331 376
338 338 338 331 342 345 338 353 306 338
342 320 376 327 342 345 338 313 357 353
320 327 353 331 357 364 345 353 313 338
etc,
etc,
XFIT XY (*.xy) format
Description
- Can only be used to display data. XFIT cannot profile peaks
in xy format as it assumes non-constant steps.
- Can be non constant steps.
- two columns of numbers corresponding to the x (2-theta) and
y (counts) values.
Example:
10.0 475
10.02 456
10.04 482
10.06 476
10.08 825
etc,
etc,
Sietronics like CPI (*.cpi) format
Description
- File description/header
- Start angle
- Step Angle
- Stop/Finish Angle
- One line of anything
- SCANDATA - announcing following is the count data.
- Counts in column format
- Following example is taken from a real Sietronics file - has the
extra lines describing the Wavelength and date, etc.
Example:
Xrd SCAN
9.000
164.000
0.05
Cu
1.54056
14-2-1998
1
SampleIdent Silicon Again
SCANDATA
3
25
22
24
27
28
etc,
etc,