Howard Mark - Chemometrics in Spectroscopy (Second Edition)

Second Edition

Howard Mark

President, Mark Electronics, Suffern, NY, United States

Jerry Workman, Jr.

Executive Vice President, Research & Development Unity Scientific and Process Sensors Corp., Milford, MA, United States

Adjunct Professor, Health and Human Services, National University, San Diego, CA, United States

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ISBN 978-0-12-805309-6

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Howard Mark dedicates this book to his grandson, Joshua Randman, January 16, 1998 January 29, 2018.

Jerry Workman, Jr. dedicates this book to our readers over the years and to my wife Rebecca.

This large single volume fulfills the need for chemometric-based tutorials on topics of interest to analytical chemists or other scientists performing modern mathematical and statistical operations for use with analytical measurements. The book covers a very broad range of chemometric topics as indicated in the extensive table of contents. This book is a collection of the series of columns first published in Spectroscopy providing detailed mathematical and philosophical discussions on the use of chemometrics and statistical methods for scientific measurements and analytical methods. In addition, the new revolution in biotechnology and the slew of spectroscopic techniques therein provides an opportunity for those scientists to strengthen their use of mathematics and calibration through the use of this book.

Subjects covered include those of interest to many groups of scientists, mathematicians, and practicing analysts for daily problem-solving as well as detailed insights into subjects difficult to thoroughly grasp for the nonspecialists. The coverage relies more on concept delineation than on rigorous mathematics, but the descriptive mathematics and derivations are included for the more rigorously minded.

Sections on matrix algebra, analytic geometry, experimental design, instrument and system calibration, noise, derivatives and their use in data analysis, linearity, and nonlinearity are described. Collaborative laboratory studies, using analysis of variance (ANOVA), testing for systematic error, ranking tests for collaborative studies, and efficient comparison of two analytical methods are included. Discussions on topics such as the limitations in analytical accuracy, and brief introductions to the statistics of spectral searches, and the chemometrics of imaging spectroscopy are included.

The popularity of the Chemometrics in Spectroscopy series (ongoing since the early 1990s) as well as the Statistics in Spectroscopy series and books has been overwhelming and we sincerely thank our readership over the years. We have received emails from many people, one memorable one thanking us that a career change was made due to the renewed and stimulated interest in statistics and chemometrics due largely to our thought-provoking columns. We hope you find this collection useful and will continue to read the columns and write to us with your thoughts, comments, and questions regarding this stimulating topic.

This second edition of Chemometrics in Spectroscopy is an extension of the first edition. At the time the first edition was published, we were already hard at work writing the eponymous columns for Spectroscopy (the magazine), wherein the various columns corresponding to the chapters in this book were originally published. Indeed, due to the vagaries of publishing schedules for books and magazines, some of the later chapters of the first edition of Chemometrics in Spectroscopy were actually published in the book even before the corresponding column was published in the magazine! Nevertheless, the series of magazine columns do form a coherent sequence, as do the chapters in this book.

This second edition of Chemometrics in Spectroscopy , however, contains roughly 40% more chapters than the first edition contained. The first 75 chapters recapitulate those of the first edition, with some reorganization (to be described later). In addition, of course, errors that were found after publication of the first edition are corrected here, and some supplementary material was added when we realized that the discussions in the first edition were incomplete or lacking important details.

Many chapters were reorganized with respect to the original magazine columns, as well as with respect to the first edition. In the first edition, one of our goals was to faithfully reproduce the magazine columns as they initially appeared (except for correcting errors). Our goal here was a modification of that. Most chapters here correspond 1:1 with a given column in the magazine, but do not necessarily appear in the same order. There are two underlying reasons for this.