Standard error of prediction for multilinear PLS2. Practical implementation in fluorescence spectroscopy

Abstract

In Part 1 of this series, a new simplified expression was derived for estimating sample-specific standard error of prediction in inverse multivariate regression. The focus was on the application of this expression in multilinear partial least squares (N-PLS) regression, but its scope is more general. In this paper, the expression is applied to a fluorescence spectroscopic calibration problem where N-PLS regression is appropriate. Guidelines are given for how to cope in practice with the main assumptions underlying the proposed methodology. The sample-specific uncertainty estimates yield coverage probabilities close to the stated nominal value. Similar results were obtained for standard (i.e., linear) PLS regression and principal component regression on data rearranged to ordinary two-way matrices. The two-way results highlight the generality of the proposed expression.