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
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.