[Ifeffit] Ifeffit Wiki

Barton, David (DG) DGBarton at dow.com
Tue Sep 6 09:05:38 CDT 2005


> 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.


> -----Original Message-----
> From: ifeffit-bounces at millenia.cars.aps.anl.gov 
> [mailto:ifeffit-bounces at 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 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/
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