[Ifeffit] Fit XANES spectra using Athena

Frenkel, Anatoly frenkel at bnl.gov
Sun Oct 26 12:16:34 CDT 2008

PCA works only if there are series of spectra with change in the makeup of S species, not for a single spectrum. 


----- Original Message -----
From: ifeffit-bounces at millenia.cars.aps.anl.gov <ifeffit-bounces at millenia.cars.aps.anl.gov>
To: ifeffit at millenia.cars.aps.anl.gov <ifeffit at millenia.cars.aps.anl.gov>
Sent: Sun Oct 26 13:05:32 2008
Subject: Re: [Ifeffit] Fit XANES spectra using Athena


I'm relatively new to the community XAFS, and have not done any sulfur work thus far... but have you considered doing a principal component analysis on the XANES of your samples?

This method should help you identify how many phases are present (assuming that all of your samples aren't exactly identical; however the maximum number of independent phases it will return is the number of samples you tested), and with your standards you might be able to eliminate some of the phases (from the standards) as well as identify some of the phases that are in your sample.

(There is software that will do this in the IFFEFIT package under Sixpack --> 'pc analysis')

Andrew Campos

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