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On the Rise, Demise, and Reprise of Chemometric Tools: Some Case Studies

Peter Wentzell


The field of chemometrics can be considered to be relatively mature and its history is reflected in the evolution of its constituent methodologies and their application both within and outside of chemistry.  Some of these have enjoyed continuous widespread popularity, while others have been relegated to the shadows after a brief incandescence, and still others have enjoyed a rebirth for a variety of reasons.  The success or failure of a given methodology is driven by a variety of factors that include academic culture, practical need, active promotion, commercial availability, simplicity, relevance to mainstream or niche applications, demonstrated advantages over established methods, and (conversely) demonstrated redundancy with established methods.

This presentation will attempt to provide a broad view of the evolution of chemometric tools in general, with some specific exemplars relevant to the current state of the art.  In addition to bibliometric trends of various chemometric methodologies that include both those with resilience (e.g. partial least squares, PLS) and those that have been more transient (e.g. Kalman filtering), a more rigorous discussion of some methods will be considered.  These include maximum likelihood principal components analysis (MLPCA), projection pursuit analysis (PP), independent component analysis (ICA) and factor analysis (FA).  It is hoped that this will provoke a discussion on where chemometrics has been and where it is headed.



Peter Wentzell is a Professor in the Department of Chemistry at Dalhousie University in Halifax, Nova Scotia.  He completed his PhD with Dr. Stan Crouch at Michigan State University and carried out post-doctoral work at the University of British Columbia before taking up his current position in 1989.  He has also spent sabbaticals at the University of Washington with Dr. Bruce Kowalski (1996) and in the Biology Department at the University of New Mexico (2003).  He has been involved in Chemometrics research for more than 25 years and served as North American Editor of Chemometrics and Intelligent Laboratory Systems for eight years.  Although he has a wide range of research interests, his principal focus has been on understanding and utilizing measurement errors in multivariate analysis, as well as on the development of new tools for exploratory analysis.  His distinctions include the Eastern Analytical Symposium Award for Outstanding Achievements in Chemometrics (2015), the Journal of Chemometrics Kowalski Prize (2014) and the Dalhousie Faculty of Science Award for Excellence in Teaching (2010).