Reduction of model complexity by orthogonalization with respect to non-relevant spectral changes

Citation
J. Ferre et Sd. Brown, Reduction of model complexity by orthogonalization with respect to non-relevant spectral changes, APPL SPECTR, 55(6), 2001, pp. 708-714
Citations number
10
Categorie Soggetti
Spectroscopy /Instrumentation/Analytical Sciences
Journal title
APPLIED SPECTROSCOPY
ISSN journal
00037028 → ACNP
Volume
55
Issue
6
Year of publication
2001
Pages
708 - 714
Database
ISI
SICI code
0003-7028(200106)55:6<708:ROMCBO>2.0.ZU;2-D
Abstract
A method is presented to remove changes in the calibration spectra that are known to be not related to the property of interest. This can lead to mult ivariate calibration models that require fewer latent variables and are eas ier to interpret. This method requires the spectra of a sample to be measur ed under the different conditions that modify the spectra (for example, at different temperatures). These variations-are not related to the concentrat ion of the analyte and can therefore be removed before modeling with an ort hogonalization step. The method has been used to remove the effect of tempe rature in the determination of NaOH in aqueous solutions by using near-infr ared (NIR) spectra and partial least-squares (PLS) regression. This approac h reduced the number of latent variables of the final model and made the in terpretation of the PLS scores simpler.