Residual EXAFS spectra
Hi all, I am doing an EXAFS spectra analysis of Eu(III) sorbed on mineral oxides. In course of this, I came across a lierature article(Geochimica et cosmochimica Acta 64(16),2737,2000.) where a residual spectra (denoting a particular shell) was generated after subtracting four other different paths contribution from the EXAFS spectra(k3.chi(k)). This procedure was adopted to identify and isolate different paths/shells informations available in the EXAFS spectra. As the paper doesnot explain about the procedure, I am little confused whether the author has adopted just the linear subtraction methodology(i.e, sum of few selected paths minus the original spectra) in creating the residual spectra or some other mathematical approach. Any one having experience in this analysis will please repond to my problem. I would also like to know the best way to identify different shells contribution in the EXAFs spectra. Thanking in advance Sumit Kumar Scientific officer Radiochemistry Division Bhabha Atomic Research Centre Mumbai India-400 085. Phone: +91-22-2559 0640.
On Monday 30 August 2010 09:27:09 am sumitk@barc.gov.in wrote:
Hi all, I am doing an EXAFS spectra analysis of Eu(III) sorbed on mineral oxides. In course of this, I came across a lierature article(Geochimica et cosmochimica Acta 64(16),2737,2000.) where a residual spectra (denoting a particular shell) was generated after subtracting four other different paths contribution from the EXAFS spectra(k3.chi(k)). This procedure was adopted to identify and isolate different paths/shells informations available in the EXAFS spectra. As the paper doesnot explain about the procedure, I am little confused whether the author has adopted just the linear subtraction methodology(i.e, sum of few selected paths minus the original spectra) in creating the residual spectra or some other mathematical approach.
The caption to figure 5 in the article you cite says: "Residual EXAFS (produced by subtraction of U=Oax, U-Oeq, U-C, and U-U shells) ..." Seems pretty clear to me that what they show is the Fourier transform of data_chi(k) - sum_of_specified_paths(k) B
Any one having experience in this analysis will please repond to my problem. I would also like to know the best way to identify different shells contribution in the EXAFs spectra. Thanking in advance Sumit Kumar
-- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
On Monday 30 August 2010 09:57:09 am Bruce Ravel wrote:
Hi all, I am doing an EXAFS spectra analysis of Eu(III) sorbed on mineral oxides. In course of this, I came across a lierature article(Geochimica et cosmochimica Acta 64(16),2737,2000.) where a residual spectra (denoting a particular shell) was generated after subtracting four other different paths contribution from the EXAFS spectra(k3.chi(k)). This procedure was adopted to identify and isolate different paths/shells informations available in the EXAFS spectra. As the paper doesnot explain about the procedure, I am little confused whether the author has adopted just the linear subtraction methodology(i.e, sum of few selected paths minus the original spectra) in creating the residual spectra or some other mathematical approach.
The caption to figure 5 in the article you cite says:
"Residual EXAFS (produced by subtraction of U=Oax, U-Oeq, U-C, and U-U shells) ..."
Seems pretty clear to me that what they show is the Fourier transform of
data_chi(k) - sum_of_specified_paths(k)
B
Ummm... of course, I meant to say that the subtraction is done after performing some kind of a fit to determine values of the parameters affecting the paths included in the sum. Now I'll editorialize a bit ... the advantage of analyzing a difference spectrum of this sort is that a small part of the data that might get "lost" in the full fit gets emphasized. The disadvantage -- and a big one at that -- is that you loose the ability to evaluate correlations between the parameters of the fit to the residual and the parameters that were used to determine the sum of paths used to make the residual. Consequently, doing an analysis of the residual spectrum requires a high level of confidence in the parameters used for the subtracted paths. In my experience, that level of confidence is rarely defensible. B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
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Bruce Ravel -
sumitk＠barc.gov.in