Editing Chemometrics (section)

==Origins==
Although one could argue that even the earliest analytical experiments in chemistry involved a form of chemometrics, the field is generally recognized to have emerged in the 1970s as computers became increasingly exploited for scientific investigation. The term 'chemometrics' was coined by [[Svante Wold]] in a 1971 grant application,<ref name="Wold1974">As recounted in {{cite journal |first=S. |last=Wold |title=Chemometrics; what do we mean with it, and what do we want from it? |journal=Chemometrics and Intelligent Laboratory Systems |volume=30 |issue=1 |year=1995 |pages=109–115 |doi=10.1016/0169-7439(95)00042-9 }}</ref> and the International Chemometrics Society was formed shortly thereafter by Svante Wold and [[Bruce R. Kowalski|Bruce Kowalski]], two pioneers in the field. Wold was a professor of organic chemistry at [[Umeå University]], Sweden, and Kowalski was a professor of analytical chemistry at University of Washington, Seattle.<ref name="Kowalski1975">{{cite journal |last1=Kowalski |first1=Bruce R. |title=Chemometrics: Views and Propositions |journal=J. Chem. Inf. Comput. Sci. |date=1975 |volume=15 |issue=4 |pages=201–203 |doi=10.1021/ci60004a002}}</ref>

Many early applications involved multivariate classification, numerous quantitative predictive applications followed, and by the late 1970s and early 1980s a wide variety of data- and computer-driven chemical analyses were occurring.
	
Multivariate analysis was a critical facet even in the earliest applications of chemometrics. Data from infrared and UV/visible spectroscopy are often counted in thousands of measurements per sample. Mass spectrometry, nuclear magnetic resonance, atomic emission/absorption and chromatography experiments are also all by nature highly multivariate. The structure of these data was found to be conducive to using techniques such as [[principal components analysis]] (PCA), [[partial least squares regression|partial least-squares]] (PLS), orthogonal partial least-squares (OPLS), and two-way orthogonal partial least squares (O2PLS).<ref>{{Cite journal |last1=Trygg |first1=J. |last2=Wold|first2=S.|title=O2-PLS, a two-block (X–Y) latent variable regression (LVR) method with an integral OSC filter |url=https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/cem.775 |journal=Journal of Chemometrics |year=2003 |language=en |volume=17 |pages=53–64 |doi=10.1002/cem.775 |s2cid=123071521 |url-access=subscription }}</ref> This is primarily because, while the datasets may be highly multivariate there is strong and often linear low-rank structure present. PCA and PLS have been shown over time very effective at empirically modeling the more chemically interesting low-rank structure, exploiting the interrelationships or 'latent variables' in the data, and providing alternative compact coordinate systems for further numerical analysis such as [[regression analysis|regression]], [[cluster analysis|clustering]], and [[pattern recognition]]. Partial least squares in particular was heavily used in chemometric applications for many years before it began to find regular use in other fields.

Through the 1980s three dedicated journals appeared in the field: ''[[Journal of Chemometrics]]'', ''[[Chemometrics and Intelligent Laboratory Systems]]'', and ''[[Journal of Chemical Information and Modeling]]''. These journals continue to cover both fundamental and methodological research in chemometrics. At present, most routine applications of existing chemometric methods are commonly published in application-oriented journals (e.g., ''Applied Spectroscopy'', ''[[Analytical Chemistry (journal)|Analytical Chemistry]]'', ''Analytica Chimica Acta'', ''[[Talanta]]''). Several important books/monographs on chemometrics were also first published in the 1980s, including the first edition of [[Edmund R. Malinowski|Malinowski]]'s ''Factor Analysis in Chemistry'',<ref name="Malinowski1980">{{cite book |first1=E. R. |last1=Malinowski |first2=D. G. |last2=Howery |title=Factor Analysis in Chemistry |publisher=Wiley |location=New York |year=1980 |isbn=978-0471058816 }} (other editions followed in 1989, 1991 and 2002).</ref> Sharaf, Illman and Kowalski's ''Chemometrics'',<ref name="Sharaf1984">{{cite book |editor1-first=M. A. |editor1-last=Sharaf |editor2-first=D. L. |editor2-last=Illman |editor3-first=B. R. |editor3-last=Kowalski |title=Chemometrics |publisher=Wiley |location=New York |year=1986 |isbn=978-0471831068 }}</ref> Massart et al. ''Chemometrics: a textbook'',<ref name="Massart1988">{{cite book |first1=D. L. |last1=Massart |first2=B. G. M. |last2=Vandeginste |first3=S. M. |last3=Deming |first4=Y. |last4=Michotte |first5=L. |last5=Kaufman |title=Chemometrics: a textbook |publisher=Elsevier |year=1988 |location=Amsterdam |isbn=978-0444426604 }}</ref> and ''Multivariate Calibration'' by Martens and [[Tormod Næs|Naes]].<ref name="Martens1989">{{cite book |first1=H. |last1=Martens |first2=T. |last2=Naes |title=Multivariate Calibration |publisher=Wiley |location=New York |year=1989 |isbn=978-0471909798 }}</ref>

Some large chemometric application areas have gone on to represent new domains, such as molecular modeling and [[Quantitative structure–activity relationship|QSAR]], [[cheminformatics]], the '-omics' fields of [[genomics]], [[proteomics]], [[metabonomics]] and [[metabolomics]], process modeling and [[process analytical technology]].

An account of the early history of chemometrics was published as a series of interviews by Geladi and Esbensen.<ref name="Geladi2005">{{cite journal |first1=P. |last1=Geladi |first2=K. |last2=Esbensen |title=The Start and Early History of Chemometrics: Selected Interviews. Part 1 |journal=[[Journal of Chemometrics|J. Chemometrics]] |volume=4 |year=2005 |issue=5 |pages=337–354 |doi=10.1002/cem.1180040503 |s2cid=120490459 }}</ref><ref name="Esbensen2005">{{cite journal |first1=K. |last1=Esbensen |first2=P. |last2=Geladi |title=The Start and Early History of Chemometrics: Selected Interviews. Part 2 |journal=[[Journal of Chemometrics|J. Chemometrics]] |volume=4 |issue=6 |year=2005 |pages=389–412 |doi=10.1002/cem.1180040604 |s2cid=221546473 }}</ref>