Reliable and relevant modelling of real world data: a personal account of the development of PLS Regression

Why and how the Partial Least Squares Regression (PLSR) was developed, is here described from the author's perspective. The paper outlines my frustrating experiences in the 70'ies with two conflicting and equally over-ambitious and oversimplified modelling cultures - in traditional chemistry and in traditional statistics. It describes my mental progress of first learning to combine them into least squares unmixing of known chemical mixtures, and later extending this into the unscrambling of partially unknown structures as well. The bi-linear regression framework is summarised in terms of the development from Principal Component Regression into the PLSR. Finally, the versatility of the PLSR is discussed in light of the urgent need for better eduacation in scientific data analysis. (C) 2001 Elsevier Science B.V. All rights reserved.