Re: [Ifeffit] Fit XANES spectra using Athena

I haven't been following this discussion closely, but actually it is possible to use PCA to help with a single spectrum of a single sample. The "trick" is to use linear combinations of the spectra of the standards to create spectra which look like mixtures with various amounts of different phases in them. Try to include all the phases that you think might be in the sample, except one. Then run the sample and the mixtures of standards together through PCA. Finally try a target transform to the "missing" phase. If it's in the sample, it should work pretty well. As a control, you have to also try PCA with the mixtures of standards but with the sample left out, and try the same target transform--it should work poorly. I've used similar tricks before to confirm the presence of certain substances in a sample...it can be a very useful technique when you can't pin down one of the substances in the sample, but suspect what some of the other contributors are. --Scott Calvin Sarah Lawrence College On Oct 26, 2008, at 1:16 PM, Frenkel, Anatoly wrote:

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

Anatoly

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Sent: Sun Oct 26 13:05:32 2008 Subject: Re: [Ifeffit] Fit XANES spectra using Athena

Jenny,

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