Chemometrics, analytical chemistry

M. Otto, Chemometrics. Statistics and Computer Application in Analytical Chemistry. Wiley-VCH, Weinheim, 1998. 

M. Otto, Chemometrie Statistik und Computereinsatz in der Analytik, WHey-VCH, Weinheim, 1997 M. Otto, Chemometrics. Statistics and Computer Application in Analytical Chemistry, Wiley-VCH, Weinheim, 1998. 

Jurs P C1990. Chemometrics and Multivariate Analysis in Analytical Chemistry. In Lipkowitz K B and D B Boyd (Editors) Reviews in Computational Chemistry Volume 1. New York, VCH Publishers, pp. 169-212. 

R G Brereton Chemometrics in analytical chemistry, a review, Analyst, 1987, 112, 1635... 

Many in the field of analytical chemistry have found it difficult to apply chemometrics to their work. The mathematics can be intimidating, and many of the techniques use abstract vector spaces which can seem counterintuitive. This has created a "barrier to entry" which has hindered a more rapid and general adoption of chemometric techniques. 

The proliferation of sophisticated instruments which are capable of rapidly producing vast amounts of data, coupled with the virtually universal availability of powerful but inexpensive computers, has caused the field of chemometrics to evolve from an esoteric specialty at the perhiphery of Analytical Chemistry to a required core competency. 

A Brief Review of the QSAR Technique. Most of the 2D QSAR methods employ graph theoretic indices to characterize molecular structures, which have been extensively studied by Radic, Kier, and Hall [see 23]. Although these structural indices represent different aspects of the molecular structures, their physicochemical meaning is unclear. The successful applications of these topological indices combined with MLR analysis have been summarized recently. Similarly, the ADAPT system employs topological indices as well as other structural parameters (e.g., steric and quantum mechanical parameters) coupled with MLR method for QSAR analysis [24]. It has been extensively applied to QSAR/QSPR studies in analytical chemistry, toxicity analysis, and other biological activity prediction. On the other hand, parameters derived from various experiments through chemometric methods have also been used in the study of peptide QSAR, where partial least-squares (PLS) analysis has been employed [25]. 

This list of abbreviations contains both acronyms which are generally used in analytical chemistry and such applied in the book. In addition to terms from analytical methods, essential statistical and chemometrical terms as well as acronyms of institutions and organizations are included. Terms of very particular interest are explained on that spot. 

Otto M (1998) Chemometrics. Statistics and computer application in analytical chemistry. VCH, Weinheim... 

Miller, J. N. and Miller, J. C., Statistics and Chemometrics for Analytical Chemistry, 5th Edition, ISBN 0-131-291920, Pearson Education Ltd, Harlow, UK, 2005. 

Advanced mathematical and statistical techniques used in analytical chemistry are often referred to under the umbrella term of chemometrics. This is a loose definition, and chemometrics are not readily distinguished from the more rudimentary techniques discussed in the earlier parts of this chapter, except in terms of sophistication. The techniques are applied to the development and assessment of analytical methods as well as to the assessment and interpretation of results. Once the province of the mathematician, the computational powers of the personal computer now make such techniques routinely accessible to analysts. Hence, although it would be inappropriate to consider the detail of the methods in a book at this level, it is nevertheless important to introduce some of the salient features to give an indication of their value. Two important applications in analytical chemistry are in method optimization and pattern recognition of results. 

Hayek, E.W.H., Krenmayr, P. Lohninger, H., Jordis, U., Sauter, F. and Moche, W. (1991). GC/MS and chemometrics in archaeometry investigation of glue on copper age arrowheads. Fresenius Journal of Analytical Chemistry 340 153-156. 

Sample Preparation Techniques in Analytical Chemistry. Edited by Somenath Mitra Analysis and Purification Methods in Combination Chemistry. Edited by Bing Yan Chemometrics From Basics to Wavelet Transform. By Foo-tim Chau, Yi-Zeng Liang, Junbin Gao, and Xue-guang Shao... 

Peter C. Jurs, Chemometrics and Multivariate Analysis in Analytical Chemistry. 

Brereton, RG, Chemometrics in Analytical Chemistry—A Review , Analyst, 112, 635, 1987. 

Meloun Milan, Jiri Militky, and Michele Forina. Chemometrics for Analytical Chemistry (Vol I+II). Ellis Horwood 1994... 

Chemometrics A Textbook published in 1988 by D. L. Massart et al. (1988) was for a long time the Bible (Blue Book) for chemometricians working in analytical chemistry. 

Recently, introductory books about chemometrics have been published by R. G. Brereton, Chemometrics—Data Analysis for the Laboratory and Chemical Plant (Brereton 2006) and Applied Chemometrics for Scientists (Brereton 2007), and by M. Otto, Chemometrics—Statistics and Computer Application in Analytical Chemistry (Otto 2007). Dedicated to quantitative chemical analysis, especially using infrared spectroscopy data, are A User-Friendly Guide to Multivariate Calibration and Classification (Naes et al. 2004), Chemometric Techniques for Quantitative Analysis (Kramer 1998), Chemometrics A Practical Guide (Beebe et al. 1998), and Statistics and Chemometrics for Analytical Chemistry (Miller and Miller 2000). 

Morgan, E., Chemometrics Experimental Design, Analytical Chemistry By Open Learning, John Wiley and Sons, Chichester, 1991. 

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