The Field of Chemometrics
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Chemometrics:  Who Are Those Guys?


There are probably as many definitions of the word chemometrics as there are people who use chemometrics.  Even the prononciation varies from "chemmo-metrics" to "cheemo-metrics." There is even a page with results of a detailed study of the differences in pronounciation of this word - using chemometrics to perform the analysis, of course!

Below are some of the most commonly used definitions.
 

    "Chemometrics is the use of mathematical and statistical methods for handling, interpreting, and predicting chemical data."
            Malinowski, E.R..  (1991)  Factor Analysis in Chemistry, Second Edition,   page 1.
 

    "The entire process whereby data (e.g., numbers in a table) are transformed into information used for decision making."
             Beebe, K. R., Pell, R. J., and M. B. Seasholtz.  (1998) Chemometrics: A Practical Guide,   page 1.
 

    "Chemometrics is a chemical discipline that uses mathematics, statistics and formal logic
            (a) to design or select optimal experimental procedures;
            (b) to provide maximum relevant chemical information by analyzing chemical data; and
            (c) to obtain knowledge about chemical systems."

             Massart, D.L., et al..  (1997)  Data Handling in Science and Technology 20A: Handbook of Chemometrics and Qualimetrics Part A,   page 1.



                 Some Views of Chemometrics

Chemometrics can be regarded as a key part of the new scientific method. It also plays a significant part in chemoinformatics - the discovery of information in chemical data.

Jerry Workman's 2002 presentation on chemometrics, and the field's connection to the reinterpretation of the traditional scientific method and to process analytical technology can be found here (ppt file) or here (PDF file).


The history of chemometrics and its role in data analysis has been the subject of several papers. Wold, a major figure in the early days, offers his perspective of the field here (PDF file). Another view of the history and future of the field (from Steven Brown) from the same conference is here (PDF file).

Chemometrics is closely associated with process analytical chemistry (PAC) and process analytical technology (PAT).


Chemometrics is  also closely connected to chemical measurement and analysis - for reasons of history and convenience, and also because of the focus of the methodology is on explaining and evalauating numerical quantities. One representation of the relationship is shown in the figure here. This figure is adapted from  B. G. M. Vandeginste, Analytica Chimica Acta, 150 (1983) 199-206.



Chemometrics scheme

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Last revision: 28 August 2007