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Chemometrics‐based XAS characterization of titanium on titanium‐oxide‐modified chromatographic silica
Author(s) -
Goraieb Karen,
Collins Kenneth E.,
Bueno Maria Izabel M. S.
Publication year - 2007
Publication title -
x‐ray spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.447
H-Index - 45
eISSN - 1097-4539
pISSN - 0049-8246
DOI - 10.1002/xrs.966
Subject(s) - x ray absorption spectroscopy , titanium , titanium oxide , coordination number , silica gel , materials science , bond length , absorption spectroscopy , characterization (materials science) , oxide , spectral line , analytical chemistry (journal) , chemistry , chromatography , crystallography , nanotechnology , composite material , metallurgy , crystal structure , organic chemistry , ion , physics , optics , astronomy
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 TiO attached to silica. PCA applied to the XAS spectra allows unsupervised classifications with respect to silica type, shapes of the titanium oxide layer, TiO bond length and Ti coordination numbers. PLS applied to XAS spectra allows the calibration of Ti coordination numbers and the TiO bond lengths. Copyright © 2007 John Wiley & Sons, Ltd.