Anal Bioanal Chem DOI 10.1007/s00216-017-0503-7
BOOKS AND SOFTWARE IN REVIEW
Matthias Otto: Chemometrics: statistics and computer application in analytical chemistry, 3rd ed. Gerald Steiner 1
# Springer-Verlag GmbH Germany 2017 Bibliography Chemometrics: statistics and computer application in analytical chemistry, 3rd ed. Matthias Otto Wiley-VCH ISBN: 978-3-527-34097-2 Softcover, 383 pages November 2016, €89.00
Book’s topic Chemometrics is undoubtedly of great importance in analytical chemistry. However, chemometrics is also one of those words which sound impressive but at the same time it also evokes doubts about the ‘calculated’ results. The reasons may be related to the multidisciplinary character of chemometrics, which involves higher mathematics, chemistry, signal theory and information technology. Expressed in simpler words, chemometrics is the use of mathematical methods for chemical data analysis with the aim to extract information from a complex or big data set. Therefore, chemometrics is not only a helpful tool for the chemist but is also essential for data analysis. As chemometrics is not magic, the chemist should
* Gerald Steiner
[email protected] 1
Klinisches Sensoring und Monitoring, Medizinische Fakultät Carl Gustav Carus, Technische Universität Dresden, Fetscher Str.74, 01307 Dresden, Germany
always be aware that Bbad data in^ means Bbad results out^. With regard to these points, which are still too often ignored or neglected, Otto’s book provides a good basis for the successful and correct application of chemometrics in modern analytical chemistry. Content The book is divided into nine chapters, which cover the whole field of chemometrics. All chapters include examples and at the end a summary as well as a discussion of selected questions and problems. I found that this structure helps to understand the mathematical background, and it shows how concrete practical problems can be solved with the right chemometric method. Also very helpful are the lists of abbreviations and symbols as well as the tables and annotation in the appendix. The first chapter deals with the question what chemometrics is. These few pages are strongly recommended to all readers who are not familiar with and not experienced in the discipline. The right choice of a chemometric method is the first and maybe the most critical step. In the next chapter, entitled BBasic statistics^, statistical tests and fundamental aspects of statistics are described. This chapter refreshes knowledge of statistics but also covers the correct use of statistical tests. The description and the example of the use of standard statistical hypothesis tests are extremely welcome in a book about chemometrics. The third chapter, BSignal processing and time series analysis^, deals with elementary methods of analysing signals. Elementary methods (smoothing, curve fitting, etc.) are discussed. It then goes into descriptions of more sophisticated techniques such as wavelet analysis, autocorrelation and autocovariance, transformation methods and spline functions. The fourth chapter, BOptimization and experimental design^, describes procedures for optimization and planning of experimental designs. It follows the overall architecture of the book with an introduction and a description of elementary methods, and provides an
G. Steiner
extensive examination of approaches for optimization of experimental designs and response surface methods. The fifth chapter, BPattern recognition and classification^, deals with the large field of supervised and unsupervised methods. The chapter starts with a brief introduction to common methods of preprocessing, followed by a description of the most important methods for unsupervised and supervised classification. For example, principal component analysis, factor analysis and different methods of cluster analysis are discussed extensively. The section on supervised methods discusses the methods of discriminant analysis, support vector machines and other supervised methods. A number of selected examples give good insight into the potential of the methods. In the sixth chapter, BModeling^, the author describes first the concepts of univariate linear regression and then expands this to the use of multiple regression. The brief seventh chapter, BAnalytical databases^, deals with the application of library search and is specialized on the simulation of spectra. Examples of the applications examined include the use of substructure search and simulation of NMR spectra. In the eight chapter, BKnowledge processing and soft computing^, new methods and aspects of chemometrics are discussed. This chapter provides an overview of several methods of artificial intelligence, neural networks, fuzzy theory and genetic algorithms. Although these extensions require mathematical knowledge, far beyond what chemists are used to needing, the chapter is very welcome because many of the methods are essential in the analysis of big data. The final, ninth chapter gives useful information on quality assurance and good laboratory practice, which are also related to chemometrics.
Comparison with the existing literature Of course, there are several similar books available. All these monographs and other scientific publications have their strengths and weaknesses. Otto’s book is, however, one of the few publications which gives a fundamental and comprehensive overview of chemometrics focused on the practical work of a chemist. Critical assessment This is an excellent book to understand what chemometrics is and how the methods have to be applied. The book is somewhat mathematically condensed, and all figures are in black and white. This probably makes the discussion too compressed for a reader to learn from the book. As the book is organized according to methods rather than applications, it is not primarily addressed to a reader who is looking for a quick answer to an analytical question. Readership recommendation The book can be highly recommended to all of those who work with analytical data and who would like to broaden their knowledge of chemometrics. Summary Chemometrics is an excellent basic textbook on the fundamental principles of classical methods of chemometrics in analytical chemistry. It is also an up-todate overview of new techniques and new applications of chemometrics as an interdisciplinary and continuing-togrow area. Chemometrics can be highly recommended to anyone working in this field.
