Principal Component Analysis (PCA) for XANES
Hi Everyone, Does anyone know what software I should use to perform a Principal Component Analysis (PCA) on my K-edge XANES spectra (for sulfur)? The reason I need to use this technique is because I have a couple of reference compound spectra but am not sure which of those I should use to fit my unknown sample spectrum. Any help is appreciated. Thanks and kind regards. Teck Kwang Choo PhD Candidate Department of Chemical Engineering Room 225, Building 36 Monash University Mobile No.: 04-11489904
Hallo Teck, To get the Principal Component Analysis (PCA) program you can contact Dr. André Roßberg (rossberg@esrf.fr). Heir some references related to ITFA: Rossberg, A., Reich, T. & Bernhard, G. (2003). Analytical and Bioanalytical Chemistry 376, 631-638. Scheinost, A. C., Rossberg, A., Marcus, M., Pfister, S. & Kretzschmar, R. (2005). Physica Scripta T115, 1038-1040. Ikeda, A., Hennig, C., Rossberg, A., Tsushima, S., Scheinost, A. C. & Bernhard, G. (2008). Analytical Chemistry 80, 1102-1110. Rossberg, A., Ulrich, K. U., Weiss, S., Tsushima, S., Hiemstra, T. & Scheinost, A. C. (2009). Environmental Science & Technology 43, 1400-1406. Breynaert, E., Scheinost, A. C., Dom, D., Rossberg, A., Vancluysen, J., Gobechiya, E., Kirschhock, C. E. A. & Maes, A. (2010). Environmental Science & Technology 44, 6649-6655. With best regards Dr. Samer Amayri From: ifeffit-bounces@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Teck Kwang Choo Sent: Wednesday, July 02, 2014 7:59 AM To: XAFS Analysis using Ifeffit Subject: [Ifeffit] Principal Component Analysis (PCA) for XANES Hi Everyone, Does anyone know what software I should use to perform a Principal Component Analysis (PCA) on my K-edge XANES spectra (for sulfur)? The reason I need to use this technique is because I have a couple of reference compound spectra but am not sure which of those I should use to fit my unknown sample spectrum. Any help is appreciated. Thanks and kind regards. Teck Kwang Choo PhD Candidate Department of Chemical Engineering Room 225, Building 36 Monash University Mobile No.: 04-11489904
Athena (IFEFFIT package) does it. So does the ALS Beamline 10.3.2 software package at https://sites.google.com/a/lbl.gov/microxas-lbl-gov/software . If you can't get at it there, I can send the executable and manual. mam On 7/1/2014 10:59 PM, Teck Kwang Choo wrote:
Hi Everyone,
Does anyone know what software I should use to perform a Principal Component Analysis (PCA) on my K-edge XANES spectra (for sulfur)? The reason I need to use this technique is because I have a couple of reference compound spectra but am not sure which of those I should use to fit my unknown sample spectrum.
Any help is appreciated.
Thanks and kind regards.
Teck Kwang Choo PhD Candidate Department of Chemical Engineering Room 225, Building 36 Monash University Mobile No.: 04-11489904
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participants (3)
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Amayri, Dr. Samer -
Matthew Marcus -
Teck Kwang Choo