Chemometrics-based XAS characterization of titanium on titanium-oxide-modified chromatographic silica

摘要

Chemometric procedures (PCA and PLS) were applied to x-ray absorption spectrometry (XAS) to characterize chromatographic silica modified with titanium oxide. The XAS spectra were obtained using 3-Win DCM software and were analyzed with the traditional WinXAS 2.3 software to obtain Ti coordination numbers and bond lengths of Ti-O attached to silica. PCA applied to the XAS spectra allows unsupervised classifications with respect to silica type, shapes of the titanium oxide layer, Ti-O bond length and Ti coordination numbers. PLS applied to XAS spectra allows the calibration of Ti coordination numbers and the Ti-O bond lengths. Copyright (C) 2007 John Wiley & Sons, Ltd.