A short history of chemometrics: a personal view

This article traces chemometrics back to its origins in scientific computing in the 1960s. Its development is compared in other computational disciplines such as bioinformatics. The change in geographical origins of papers published in the core chemometrics literature is discussed. It is concluded that the level of core activities in this area has hardly changed over several decades, whilst there has been a significant expansion in non-expert users of packages over this period. It is estimated that around 2% of people encountering chemometrics in their research can be considered real experts. The problems of non-experts using chemometrics methods with limited knowledge of the statistical fundamentals are explored. The contrasting development of chemometrics compared with, for example, computational chemistry and bioinformatics, is interpreted in terms of the changing financial pressures on research over its key developmental phase, as illustrated by the change in academic finance in the UK over the past 50 years. Copyright © 2014 John Wiley & Sons, Ltd.

[1]  N.A.B. Gray,et al.  Dendral and meta-dendral — the myth and the reality , 1988 .

[2]  R. Brereton.  Consequences of sample size, variable selection, and model validation and optimisation, for predicting classification ability from analytical data , 2006 .

[3]  A. Leo,et al.  Substituent constants for correlation analysis in chemistry and biology , 1979 .

[4]  Bruce R. Kowalski,et al.  Investigation of combined patterns from diverse analytical data using computerized learning machines , 1969 .

[5]  Thomas V. Lee,et al.  Expert systems in synthesis planning: A user's view of the LHASA program , 1987 .

[6]  Richard G. Brereton,et al.  Fourier transforms: use, theory and applications to spectroscopic and related data in Chemometrics tutorials , 1986 .

[7]  Richard G. Brereton.  Monitor and tutorial sectionEditorial , 1986 .

[8]  J. Skilling,et al.  Maximum entropy signal processing in practical NMR spectroscopy , 1984, Nature.

[9]  E J Corey,et al.  Computer-assisted design of complex organic syntheses. , 1969, Science.

[10]  J. Miller,et al.  Statistics and chemometrics for analytical chemistry , 2005 .

[11]  David L. Vaux,et al.  Research methods: Know when your numbers are significant , 2012, Nature.

[12]  E. Feigenbaum,et al.  Applications of artificial intelligence for chemical inference. I. Number of possible organic compounds. Acyclic structures containing carbon, hydrogen, oxygen, and nitrogen , 1969 .

[13]  Ana Simões,et al.  Neither Physics nor Chemistry: A History of Quantum Chemistry , 2011 .

[14]  Åsmund Rinnan.  Scandinavian Symposium of Chemometrics 12 in Hotel Legoland, Denmark , 2012 .

[15]  Edmund R. Malinowski,et al.  Factor analysis of solvent shifts in proton magnetic resonance , 1970 .

[16]  Desire L. Massart,et al.  Application of the theory of graphs to the optimization of chromatographic separation schemes for multicomponent samples , 1972 .

[17]  Paul Geladi,et al.  An example of 2-block predictive partial least-squares regression with simulated data , 1986 .

[18]  Abdolhossein Naseri,et al.  A perspective on the growth of chemometrics in Iran: a glance into activities between 2005 and 2012 , 2013 .