Some 40 years ago, the first publications appeared on the use of computer-aided mathematics to analyze chemical data. With those publications, the modern field of chemometrics was launched. Both the speed and power of computers and the sophistication of analytical instrumentation have made great leaps in the intervening time. The ready availability of chemometric software, coupled with the increasing need for rigorous, systematic examination of ever-larger and more sophisticated sets of measurements from instrumentation, have generated strong interest in reliable methods for converting the mountains of measurements into more manageable piles of results, and for converting those results into nuggets of useful information. Interest in applications of chemometrics has spread well beyond chemists with a need to understand and interpret their measurements; now chemometrics is helping to make important contributions in process engineering, systems biology, environmental science, and other disciplines that rely on chemical instrumentation.
As applications of chemometrics continue to grow, so too does the methodology of chemometrics itself. At 40, chemometrics is a scientific field with many mature areas, but it is also a field where change continues to occur at a rapid pace, driven both by advances in chemical instrumentation and measurement and by close connection of chemometrics with the machine learning, statistics, and signal processing research communities. The interfacial location of chemometrics, falling between measurements on the one side and statistical and computational theory and methods on the other, poses a challenge to the new practitioner: gaining sufficient breadth and depth to use chemometrics effectively.
The four volumes of Comprehensive Chemometrics are the result of a meeting in Oxford, England, in September 2005, where the editors planned a work that would cover all of the major areas of chemometric research and offer a wide sample of current applications. Our goal was to produce a reference work which would serve both the new and the experienced practitioner. We divided the coverage of methodology into sections. Those sections are Statistical Preliminaries, edited by L. Sarabia; Experimental Design, edited by R. Phan-Tan-Luu; Optimization Methods, edited by R. Leardi; Data Preprocessing, edited by J. Trygg; Soft Modeling, edited by A. de Juan; Data Mining, edited by D. Coomans; Linear Regression, edited by J. Kalivas; Non-linear Regression, edited by L. Buydens; Classification and Feature Selection, edited by B. Lavine; and Robust Approaches, edited by P. Van Espen. The Editors-in-Chief oversaw a section on applications, where several of the newer directions in chemometrics are explored in depth.
The result of this collaboration is a resource that captures the practice of chemometrics in the early 21st century. The four volumes in this work include ca. 90 chapters, making this the most wide-reaching and detailed overview of the field of chemometrics ever published. Comprehensive Chemometrics offers depth and rigor to the new practitioner entering the field, and breadth and varied perspectives on current literature to more experienced practitioners aiming to expand their horizons. Software and datasets, both of which are especially valuable to those learning the methods, are integrated throughout the chapters. The coverage is not only comprehensive, it is authoritative as well; authors contributing to Comprehensive Chemometrics are among the most distinguished practitioners of the field.
Comprehensive Chemometrics would not have been possible without the work of the Section Editors named above, who helped us identify authors and who were tireless in reviewing submissions. We also owe special thanks to Adrian Shell, Senior Acquisitions Editor at Elsevier, for supporting the project and seeing the project off, to Claire Byrne, our Developmental Editor, for her patience and persistence in seeing this project to completion, and to Hazel Harris, our Project Manager, for keeping the production schedule. Finally, we extend special thanks to all of our authors, whose efforts have made the work the valuable reference that it is.
Steven D. Brown
Steven D. Brown—University of Delaware, Newark, USA
Dr. Brown (PhD, University of Washington) has taught and conducted research at the University of California, Berkeley; Lawrence Berkeley Laboratory; Washington State University; and University of Delaware, where he is presently Willis F. Harrington Professor. He has served as a section president of the American Chemical Society, and as President of the North American Chapter of the International Chemometrics Society. One of the three founding editors of The Journal of Chemometrics, he served for 20 years, first as its North American editor, and then for 12 years as its editor-in-chief. In 1986 he was the first recipient of the EAS Award in Chemometrics. A focus of his research has been the development of new instrumental methods through use of multivariate mathematical methods for multi-component analysis, including calibration transfer, and the novel use of data fusion methods.
Romà Tauler—Institute of Environmental Assessment and Water Research (IDÆA), Spanish Council of Scientific Research (CSIC), Barcelona, Spain
Romà Tauler is Professor of the Department of Environmental Chemistry at the Institute of Environmental Assessment and Water Research (IDÆA) in Barcelona, Spain. At present, he is the editor-in-chief of the journal Chemometrics and Intelligent Laboratory Systems. Dr. Tauler has published more than 200 research papers, most of them in the field of chemometrics and its applications, and in particular in the development and applications of new multivariate resolution methods. In recent years he has focused more on the investigation of environmental problems.
Beata Walczak—University of Silesia, Katowice, Poland
Dr. Walczak received her PhD from the Faculty of Mathematics, Physics and Chemistry, University of Silesia, Poland, in 1979. Since then she has worked in the Institute of Chemistry, Silesian University, where now she is the head of the Department of Chemometrics. Her involvement in chemometrics dates from the early 1990s, and her primary interest lies in all aspects of data exploration and modeling (e.g., missing and censored data, outliers, data representativity, enhancement of instrumental signals, signal warping, data compression, and linear and non-linear projections). She has authored or co-authored more than 120 scientific papers and 250 conference papers, and has delivered invited lectures at numerous international chemistry meetings. She acts as Editor of Chemometrics and Intelligent Laboratory Systems and Data Handling in Chemistry and Technology (the Elsevier book series), and also as a member of the editorial boards of Talanta, Analytical Letters, and Acta Chromatographica.
Click here to view the full list of Editors involved with this project.