Bruce,

So would it be useful to have some more automation in the LCF utility.

Automation is always appreciated, not required, but much appreciated. The data set that I was fitting was indeed the result of multiple fast scans performed during an in-situ catalysis experiment, similar to what Anatoly is planning for NSLS. 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. 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. Regards, Dave

-----Original Message----- From: ifeffit-bounces@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Bruce Ravel Sent: Friday, September 02, 2005 6:02 PM To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Ifeffit Wiki

On Friday 02 September 2005 16:12, Barton, David (DG) wrote:

...

...

It makes me kind of sad to think that some of these neat-o features are not widely used.

If it makes you feel any better,  I just used your linear combination module in Athena to fit 165 XANES spectra.

Spectacularly so! Thanks for the big smiley at the end of the week.

So would it be useful to have some more automation in the LCF utility. What occured to me as I read this was to have a way to fit a fixed set of standards to all the marked groups and right a big report at the end. That is, play around with spectrum #1 until you have decided which standards to use and how to do the fit. Then mark spectra 2-165, press the button, and go get a cup of coffee. That seems like a good idea to me.

B

-- Bruce Ravel ----------------------------------- bravel@anl.gov -or-

ravel@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/

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