[Ifeffit] Ifeffit Wiki

Bruce Ravel bravel at anl.gov
Tue Sep 6 10:56:27 CDT 2005

Ning said:

> This would be an excellent feature. It will be even better(more helpful) if
> in the big final report the same fitted parameters( like percentage of a
> component) are in the same column without space line so it can be easily
> input and plotted as a function of the spectra (time,temp....) using excel
> or any other tools.

Oops.  I thought I had things lined up correctly.  I was using a
spreadsheet (gnumeric, not excel, but the two are usually highly
interoperable) to test it.  I'll take another look at it.

Then Dave said:

> My biggest challenge with the current Athena code. 0.8.041 in
> fitting many XANES spectra was not having a single report where all
> fitting results could be exported to.  I would imagine if you
> automated the fitting routine you would produce some report that
> lists all fitting results including fitting statistics in a single
> file.  In addition, in the current fitting utility there was a few
> wasted clicks and edits because the fitting range kept reverting
> back to -15 to 45 eV... My fitting range was different than the
> default and every time I choose another data set to fit the fitting
> range reverted back to the default which meant I had to choose each
> box and make the appropriate changes for each new data set.

My notion is that you would do combinatorial fitting on one spectrum
or automated fitting on many spectra using the same fitting model for
each spectrum.  In either case you would get a spreadsheet-able

Or, to say that another way, the automation I suggested in my previous
post would be the equivalent of finding a set of standards that you
like then clicking on an unknown, clicking on the fit button, and
writing the down the result.  Then repeat until you have fit all the
unkown spectra.

As for the fitting range issue -- you're right.  That's bad behavior.
I'll put that on the to do list for the next release.

Then Dave went on to say:

> Regardless of these issues, the LCF module is fantastic.  I truly
> appreciate the ease of use, the ability to view the fit along with
> components of the fit, and the ability to plot the residual.  Thanks
> for another useful tool to make my life easier.

Thanks for the kind feedback.  I get a lot of email from people who
demand a lot and offer little in return.  A compliment like this
really helps to keep me focussed on continuing work on the software.


 Bruce Ravel  ----------------------------------- bravel at anl.gov  -or-
						  ravel at phys.washington.edu
 Environmental Research Division, Building 203, Room E-165
 Argonne National Laboratory         phone and voice mail: (1) 630 252 5033
 Argonne IL 60439, USA                                fax: (1) 630 252 9793

 My homepage:    http://feff.phys.washington.edu/~ravel 
 EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

More information about the Ifeffit mailing list