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BOOK REVIEWS
J . Chem. In$ Comput. Sci., Vol. 26, No. 1 , 1986
BOOK REVIEWS Chemometrics. Mathematics and Statistics in Chemistry. By Bruce R. Kowalski (Ed.) (University of Washington at Seattle). D. Reidel, Dordrecht, Holland, 1984. xvi + 485 pp. $69.00. This rather impressive volume constitutes the proceedings of the Nato Advanced Study Institute on Chemometrics, held in Cosenza, Italy, in September 1983. The book consists of 19 chapters, prepared by the invited speakers at the conference. For the 100 meeting participants, I am sure that this book will serve as a welcome reminder to what must have been both a productive and enjoyable conference. For the rest of us, this volume can be used as a solid overview of the rapidly developing field of chemometrics. As explained by Kowalski in the preface, there were two formal themes for the meeting that are reflected in the content of this book: first, to survey the topics of statistics, mathematics, and engineering that have been found useful in chemistry; second, to critically examine applications of chemometrics that have been particularly productive. These two goals were largely met with the result that while this volume should not be considered to be a textbook, it certainly does function as a detailed survey of contemporary chemometrics. The fundamental chapters include the topics of experimental design, linear calibration, multivariate calibration, autocorrelation, sampling, automatic control, analysis of variance, cluster analysis, operations research, and three-dimensional display. The applications chapters, which received notably less emphasis, focus on chromatographic data analysis, food chemistry, and medicinal chemistry. On the classical side of things, J. S. Hunter presents fractional experimental designs, W. G. Hunter examines the role of statistics in linear calibration, and L. A. Currie considers the impact of chemometrics on the establishment of detection limits. In a more contemporary vein, H. Martens and T. Naes describe multivariate calibration as applied to food analysis by near-infrared reflectance spectroscopy, Ir. H. C. Smit covers autocorrelation, time-series analysis, and chromatographic data analysis, and G. Kateman discusses the perpetual problem of sampling. In the final chapter, B. G. M . Vandeginste outlines the graduate curriculum in chemometrics at the University of Nijmegen, including examples of some of the educational software packages that the staff members of this institution have developed. Inside of this book is another minibook, written by Svante Wold and co-workers. Under the broad title of “Multivariate Data Analysis in Chemistry”, they present a detailed description of principal-components analysis (PCA), pattern recognition (PARC), and partial least-squares modeling (PLS). The chapter includes graphical depictions of these techniques, as well as some interesting and convincing chemical applications. This chapter alone is comprised of nearly 80 pages and brings together these topics in a readable and organized fashion.
In general, the material is well written, informative, and timely. The level of scientific sophistication is somewhat variable: an especially well-written chapter on matrix least squares by Stanley Deming is aimed at the novice, while a chapter on chromatographic data analysis jumps right into impulse response theory. Unfortunately, a couple of the chapters are reprints of previous publications, rather than completely new contributions. Also, the book is lacking in that there is not a contribution from Kowalski and company. In summary, the steep price will probably deter many individuals from purchasing this book, but it should be on the shelf of any library frequented by chemists. Michael F. Delaney, Boston University MacromolecularStructure and Specificity: Computer-AssistedModeling and Applications. By Babu Venkataraghavan (Lederle Laboratories) and R. J. Feldmann (National Institutes of Health) (Eds.). New York Academy of Sciences, New York, 1985. viii + 209 pp. This book contains articles based on 12 of 16 presentations by recognized experts at a symposium held 12-14 October 1983. The articles follow closely the presentations at that conference. As a result, they contain few citations to 1984 or later publications. The discussion of the talks is not included. The papers range from short (G. Marshall, 7 pages) or long (H. Scheraga, 24 pages) reviews of the author’s work to large extensions of the author’s previous work (G. Crippen, J. Greer, and V. Balaji, for example). The emphasis sometimes is on the computer programs developed (R. Feldmann et al.), at other times on the mechanistic or theoretical insights revealed (D. Hangauer et al. and F. Salemme et al.), at other times on the computer hardware (N. Ostlund and R. Whiteside), and at still other times on the investigation of specific bioactive molecules (R. Struthers et al. and K. Miller et al.). Both protein and DNA structures are discussed as is the problem of probing the site of drug action when there is no structural information on the receptor. This blend gives a flavor of the field but no definitive statement since so many different areas are represented. In general, the modeling results are illustrated with informative pictures, and the stereo pairs of stick figures are clear and well spaced. However, the black and white reproductions of the surface representations of proteins produced on Richard Feldmann’s system are unintelligible, and with the single exception of those of J. Greer, all illustrations are monochrome. Since modern color graphics is such an essential part of computer-assisted molecular modeling, this lack of color photographs detracts from the book. Because the book contains articles by many major contributors to macromolecular modeling, it provides a valuable contribution to the literature. Yvonne C. Martin, Abbott Laboratories
