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