Contents
Winfit!

Help system

General

•	Known problems and general advice

•	Quick guide to a first fit

•	How can I...

Advanced topics:

•	Single line size analysis

•	Multiple line Size and strain analysis

Acknowledgements

This help system is still under construction. Please don't mind if something is going wrong...

Please, report any problems to

Dr. Stefan Krumm

krumm@geol.uni-erlangen.de

Fax: ..499131859295


How can I...

Load a file

   	Get an Output of the raw data

 	Get an Output of the fit

            Zoom and unzoom the display

Reset the data, start over


Print the raw data

There are three ways to get an graphical output of your raw data:

  1)	Print a hardcopy on any printer supported by Windows. Select "Print..." from the file menu.

  2)	Write a Windows Metafile (.wmf) to disk. This can be read by many other Windows programmes. Do this by selecting "Write Metafile of raw data" from the file menu.

   3)	Copy the data to the clipboard (select file menu: "Copy raw data to clipboard). Then change to the other application, e.g. to CorelDraw or Paintbrush and select "Paste".

How can I...

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Load a file

WinFit reads several file formats. The default format is that of the Geology Dept. in Erlangen.

•	So your first action will be to choose "File format options..." from the file menu and select the format of your data.

•	Then select "Load for a complete new fit.." or press the F5 key.

•	If you have already performed a fit and if you are going to load a similiar sample, select "Load a file but retain parameters.. " (<F6>) to use the previously determined peak parameters as starting values for the refinement.

How can I...

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Output of fit data

There are three ways to get an graphical output of your fit:

  1)	Print a hardcopy on any printer supported by Windows. Select "Print..." from the file menu.

  2)	Write a Windows Metafile (.wmf) to disk. This can be read by many other Windows programmes. Do this by selecting "Write Metafile" from the file menu.

   3)	Copy the data to the clipboard (select file menu: "Copy to clipboard). Then change to the other application, e.g. to CorelDraw or Paintbrush and select "Paste".

How can I...

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zoom
To zoom into the pattern, press the left mouse button and drag the mouse. The region in the rectangle will be zoomed.

To unzoom, just press the right mouse button (or <F7>).


reset
Select "Abandon fit" from the "ACTION" pull-down menu, or reload the data from disk!


Quick start to a first fit

You can also get some advice from the status line below the pull down menu where the program makes suggestions what step is to be taken next...

Remember that you can print out this help by selecting "print" from the WinHelp pulldown menu!

1)	choose the file format of the data to be loaded. Click here to see the

       available formats: file formats The format can be choosen from the pulldown  menu File -> Options

2) 	load a disc file by choosing File -> load for a complete new fit or by

       pressing the hotkey <F5>.

3)	It may be necessary to adjust the screen scaling to display the

       diffractogram correctly. Do this by selecting "General Options -> adjust

       scaling" or by pressing <F7>.

4)	select the angular range for the fit: press <F8> and click with the left

       mousebutton at the left side of the desired range. Do the same at the right

       side. Make sure that all peaks you are going to fit are within the range you

       selected. It is important, that enough background is included on both sides

       of the fitting range!

5)	select the peaks you want to fit: press <F9> and click with the left button at

       the position of the peak. If you are going to fit a heavily overlapped

       reflection with no shoulders resolved, click for each peak you are thinking it

       contributes to the reflection.

       When done, click one time with the right button.

6)	choose profile shape function, and decide whether or not the shape should

       be the same for all reflections. This stabilizes the algorithm.

       It generally is a good choice to first keep as many as possible parameters

       fixed and refine them after the first iterations were performed.

7) 	go to "Profile Options -> Edit peaks" and check if the estimated parameters

       are reasonable.

8) 	Start the fit! Hotkey is <F10>

9)	If results are poor, check the starting parameters. Unselect the "Assym. reflections" options and/or select "Same shape for all peaks".

This minimizes parameter correlation effects. See also topic 6...

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ICDD PD3 files

CDD .pd3 files can be read if they contain the data in low to high angle

order.

Essential entries in the file which must always be given are:

   &STEP SIZE=

   &FIRSTX=

   &LASTX=

   &NPOINTS=

   &XYDATA=(X++(Y..Y))

After loading a file it will be necessary to adjust the screen scaling in order to correctly display the data: press <F7>.

More problems

Contents


Single line analysis

Please, read this carefully! Otherwise, there is a good chance that chaos strikes...

Before you can perform a single line analysis, you must have fitted at least one profile to a reflection.

2) WinFit allows you to model one peak by more than a single profile shape functions. This is important in cases where the profile shape is not matched by a single function, eg. if you are dealing with multimodal crystallite size distributions.

Therefore, you must tell WinFit which of the profiles already refined belong to the cluster building up the peak. Activate or deactivate lines by clicking on the appropriate radio button.

3) WinFit also needs to know, what reflection order is represented by the peak under investigation. Fill in the "This is the ... order" edit field.

4) "Data point" spacing and "Interval" depend on the d-value of the reflection and the ratio between peak breadth and standard breadth. You may have to experiment with this settings.

5) The size-distribution is determined from the second derivative of the Fourier-coeficient plots. To evaluate the derivative, a Savitzky-Golay polynomial is used. Increasing the value of "order" and "points" smooths ripples in the derivative that are due to round-off errors but may hide short-term changes in the size-distribution.

Contents


Multiple line size and strain analysis

1) Before you can perform a multiple line analysis, you must carry out a "single line analysis" for each reflection order. If you haven't done so, press the "Cancel" button in the dialog field and read the "Help on single line analysis".

2) If you didn't load data or if no files with Fourier coefficients determined by the single line method are found, the drop down lists are empty or show the sample files named test.f*. The number in the file name extension gives the reflection order; eg. "test.f1" contains the Fourier coefficients of the 001 peak of a muscovite.

) You can exclude/include certain orders by activating/deactivating the button in front of the filenames.

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File formats

Some of the file formats are implemented as "crippled" versions. You should not have any problem to import files into WinFit. However, if you save data from WinFit into another format, they may not be read in correctly by the software of your equipment manufacturer. This is because we didnt want to type in pages and pages of headers for the file formats. If you ever encounter a problem with one of the formats, please inform us.

Whenever possible, WinFit checks the file format from the data on the disk. In some instances, it can not determine what format the data are in. Loading a wrong format may make the program crash. In general, WinFit allows only one range in a file!!!!

The following formats can be read in:

*dfa

Format of the Geology Dept. Erlangen. ASCII file with an header of 8 lines followed by intensities (one per line) spaced 0.01° 2theta.

*.raw

Binary files of SIEMENS Diffrac software. See SIEMENS documentation.

Binary files of STOE  software. WinFit is able to distinguish the both formats.

*.*

ASCII file with a pair of angle and intensity per line (e.g. 12.45  1204) with one or more spaces as separator. As no default extension is given, any file is displayed in the file select box. Be careful to select the proper files! Any wrong file choosen may crash the computer!

*.pd3

ICCD ASCII file with header and data listing. Information on the format is available from: International Centre for Diffraction Data; 1601 Park Lane; Swarthmore; PA 19081

*.rd

binary file format of PHILIPS. Any revision should be read in by WinFit. If tere are problems, e.g. with the VAX format -> please mail me.

*.udf

ASCII files of PHILIPS

*.zds

this is the format of the ZDS powder diffraction software package of Petr Ondrus, Prague

*.dif

format of the MacDiff software of Rainer Petschick. Not to be confused with the peak data files of SIEMENS


Known problems
Known problems and limitations

"crippled" file formats

Siemens raw-data

ICCD PD3 files

Novell Netware

Wavelengths other than Cu

Contents


Siemens raw-data

Siemens files can be read if they contain not more than one "range" entry and if the scan was from lower to higher 2theta..

After loading a file it will be necessary to adjust the screen scaling in order to correctly display the data: press <F7>.

More problems

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Novell Netware

If you are using a Novell network, it may sometimes be impossible to change a directory on the network drive.

Solution: Make sure that there is a file "net.cfg" or "shell.cfg" on the local drive of your workstation and that a path is set to the directory containing it. This file must include a line

               set dots = on

Reboot and that´s it!

More problems

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Other than Cu
This is a prerelase version of WinFit!. Currently Cu is the only radiation supported.

However, the wavlength information in some of the fileformats are already used by WinFit. We are working on that. Dont rely on it yet!


crippled file format
Some of the file formats are implemented as "crippled" versions. You should not have any problem to import files into WinFit. However, if you save data from WinFit into another format, they may not be read in correctly by the software of your equipment manufacturer. This is because we didnt want to type in pages and pages of headers for the file formats. If you ever encounter a problem with one of the formats, please inform us.


Acknowledgements

There are many people who contributed to WinFit in different ways! I propably forget somebody, but I will try anyway:

D.D. Eberl:  the most patient man in the world whom I asked over and over to send me calculated crystallite size standards when I was in doubt about  the WinFit results. Denny didnt hesitate a single second to mail me the data, even it was the 25th time...

S. Shata:  we had a lot of correspondence on the JADE format! Furthermore, he may have been the first person struggeling with the errors of WinFit!

R. Petschick:  1000 and 1000 of things and ideas, among them improved handling of ranges, the zoom-function, the peak marks and another 1000 things to build in in the next releases (if time permits). Rainer sent me some docu on the PHILIPS and the MacDiff format and example files.

E. Eslinger:  thanks for the really prompt reply on my "geolsoft" e-mail list query and for the help with the PHILIPS format.

L. Cranswick:  for his help on the PHILIPS format and for FTP-ing and testing files.

Some people at a major German x-ray equipment producer:  thanks for keeping my blood pressure high by still selling software that produces crystallite sizes twices as high as those calculated by WinFit and various others. We'll keep in touch about the "Faktor 2", don't we?

Some gentle people at SIEMENS  for letting me look inside of thet raw-format.

The people at STOE X-ray diffraction systems for sending me the ample documentation of their file format and the sample files.

And all the people who wrote or mailed me,  but whose letters I can't find due to the chaos on my desk and in my e-mail directories... (Sorry!)