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Principal Component Analysis Approach for Modeling Sulfur K-XANES Spectra of Humic Acids

^a Agriculture and Agri-Food Canada, Soils and Crops Research and Development Centre, 2560 Hochelaga Blvd., Sainte-Foy, QC, Canada G1V 2J3
^b Department of Soil Science, North Carolina State University, Box 7619, 3235 Williams Hall, Raleigh, NC 27695-7619
^c Canada Centre for Remote Sensing, 588 Booth Street, 4th floor, Ottawa, ON, Canada K1A 0Y7

View larger version (22K): [in a new window]   Fig. 1. Flow chart showing the main steps of the PCA approach.

View larger version (17K): [in a new window]   Fig. 2. Examples of S K-XANES spectra of three humic acid samples compared with the reproduced data using three significant abstract components extracted by PCA. The energy scale is relative to S(0) K-edge at 2472 eV.

View larger version (23K): [in a new window]   Fig. 3. Predicted targets obtained through target transformation of the S K-XANES spectra for (A) Na2SO4, (B) cysteic acid, (C) benzyl disulfide, and (D) chitin sulfate compared with the normalized K-XANES spectra for these species. The energy scale is relative to S(0) K-edge at 2472 eV.