Jørgensen, K., Mevik, B.-H., Næs, T. (2007); Combining Designed Experiments with Several Blocks of Spectroscopic Data; Chemometrics and Intelligent Laboratory Systems 88(2), 154—166.
Abstract:
Two varieties of a new method of analysis are introduced and tested against a standard PLS method. The method is developed for situations where experimental design is combined with spectroscopic measurements at several points in an industrial process. The method is a combination of Ordinary Least Squares (OLS) and PLS and called LS-PLS. The purpose of the methodology is to extract relevant information from spectroscopic measurements without having to calibrate the instrument against external reference measurements first. We compare the LS-PLS variants with a straight forward PLS modeling of all the available variables and demonstrate that the LS-PLS method give results that are easier to interprete. The methods are compared by computer simulations based on real data from a cheese making experiment.