Regression models with process variables and parallel blocks of raw material measurements

Summary

The topic of this paper is regression models based on designed experiments, where additional spectroscopic measurements are also available. This particular case describes a situation with two spectral blocks with no natural order: The blocks are parallel. Three methods are described, which combine least squares regression of the design variables with PCA or PLS on the spectra. The methods properties are explored in two simulation studies based on real experiments. The results show that the methods are equal when it comes to prediction, but interpretability varies. One of the methods, LS-ParPLS, is especially interesting when it comes to interpretability because it splits the spectral information into two parts; information that is common in both blocks and information that is unique for each block. Copyright (C) 2008 John Wiley & Sons, Ltd.