Multivariate calibration leverages and spectral f-ratios via the filter factor representation

Abstract

Diagnostics are fundamental to multivariate calibration (MC). Two common diagnostics are leverages and spectral F-ratios and these have been formulated for manyMC methods such as partial least square (PLS), principal component regression (PCR) and classical least squares (CLS). While these are some of the most common methods of calibration in analytical chemistry, ridge regression is also common place and yet spectral F-ratios have not been developed for it. Noting that ridge regression is a form of Tikhonov regularization (TR) and using the unifying filter factor representation for MC, this paper develops the filter factor form of leverages and spectral F-ratios. The approach is applied to a spectral data set to demonstrate computational speed-up advantages and ease of implementation for the filter factor representation. © 2010 John Wiley & Sons, Ltd.