phy into the science of chromatography. These seven articles are not simply reviews; they advance our knowledge of separation science and its application. Giddings spent 30 years doing research on field-flow fractionation, the topic of the first section in this volume. He would be pleased to see the physical chemistry of this subject presented in what is very nearly a complete textbook. A few equations still resist direct solution, even by fast computers, but that is to be expected for a technology still in development. All that is known about the quantitative theory of all the subjects in this volume, including particle simulation methods, the analysis of multicomponent chromatograms, the determination of association constants, the selectivity optimization and chemical equilibria in ion chromatography, and simulated moving bed chromatography, has been gathered and arranged in a logical presentation, which progresses from the simple to the complex. This is more of a teaching book than a reference book. The reader will not only use the extensive lists of literature references to find specific data but will also gain an understanding of the principles and quantitative predictability of the techniques discussed Several of the topics in this volume (e.g, selectivity optimization and analysis of multicomponent chromatograms) are familiar to today's chromatographers primarily through the use of commercial computer software. Each of the book's sections serves a very important function by helping chromatographers resist the temptation to let software do the research in "black box" mode. These articles explain what the computer is trying to accomplish, the factors that must be taken into consideration, and how various parameters interact in predictable ways. Because anticipate that an ever-increasing percentage of theoretical knowledge will only be applied through the use of fast computers the articles in this book show that future
aration science will certainly be linked to "components" in the data set other than the advances in computer science. chemicals, such as differences in samples Reviewed by Phillip W. Albro, Trianglecells. It also stressed that these other components need to be included in data sets to Laboratories, Inc. obtain a proper model. Although this may appear to be trivial information, there are experienced spectroscopists who build training data sets that only contain the components of interest, taking great efforts to avoid "impurities" in their calibration samples. For a lot of scientists, it is counter-intuitive to train algorithms with data sets that contain contaminants. The book does a good job of explaining why the creation of data and experimental design is important (e.g., avoiding extrapolation). Several simulated experimental design schemes are used to create data training and validation date sets, ranging from noiseless sets to sets with baselines, nonlinearities, and extra components. The details of the data sets are shown in terms Chemometric Techniques for of the matrix algebra. To keep track of the data files, the book has a crib sheet; unforQuantitative Analysis tunately, the sheet was missing in my Richard Kramer book which made it difficult sometimes Marcel Dekker, Inc. to avoid confusion among the data sets 270 Madison Ave. These date sets are analyzed with several New York, NY 10016 techniques, starting with a clear explanation 1998, 197pp, $99.75 of classical least squares (CLS). A lot of emRichard Kramer has done a remarkable job phasis is placed on the diagnostic tools, and the book discusses the problems associated writing a book for chemists who do not with combining CLS with extra components have a strong background in matrix algethat were not used in the calibration. bra and multivariate analysis. The book takes a "datacentric" approach, focusing The diagnostic tools available for calimore on data and practicalities than on the- brations, such as predicted residual error ory. For example, the Introduction dissum-of-squares (PRESS), standard error of cusses practical problems with data caused calibration (SEC), standard error of predicby factors such as operator influences, tion (SEP), and correlation coefficients are drift, and the use of improper training sets. discussed extensively. Graphic aids for evaluating the calibration, such as plots of The book also provides a very nice inregression coefficients, are also discussed. troduction to matrix algebra; it starts by showing the different conventions of orgaA chapter is devoted to inverse least nizing spectra column-wise or row-wise. squares (ILS). Again, the matrix algebra is Matrices are written out element by elederived in clear steps, which shows why ment, and graphic representations of matri- the number of variables needs to be limces are discussed. The Introduction also ited. Examples with the simulated date sets discusses the possibility that there may be are discussed extensively. The chapter
Quantitative Analysis Made Easy
Analytical Chemistry News & Features, August 1, 1999 5 5 3 A
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about factor spaces explains graphically the concept of multivariate spaces. It discusses the addition of noise—how part of it is imbedded in the "real" factors and how part of it can be extracted. The chapter handles this complex subject matter well. The chapters about principal component regression (PCR) discuss the matrix algebra clearly, and they do a nice job of explaining that determining the number of "significant" factors is not a trivial task. The factors are evaluated using eigenvectors, reduced eigenvectors, PRESS, and crossvalidation. I especially like how the evaluation of the extracted factors determines the number of principal components to use. This clearly shows that there is no magic method to determine the pseudo rank of a data set and that a combination of methods and common sense need to be used The chapters about partial least-squares (PLS) explain graphically the differences between PCR and PLS; however, the mathematical aspects of PLS are not explained as fully as those of the other techniques. This is probably because the multiple steps of the iterative PLS algorithm are more difficult to explain. However, the previous chapters present their materials about calibration so well that this is not a serious shortcoming. The appendices discuss in more detail matrix algebra, definitions of error functions, centering and scaling, and leverage. The only annoying things in the book were the errors in the numbering of equations and figures at the beginning of several chapters. However, readers should have no trouble, because the information in the book is so clearly presented. This book sets an example of how books about chemometrics should be written; they should be readable for non-chemometricians. I highly recommend this book for chemists who want to learn die generalities of calibration or chemometrics. Reviewed bb Willem Windig, Eastman Kodak Company
BOOKS RECEIVED Applications of Solid Phase Microextraction Edited by Janusz Pawlisyn The Royal Society of Chemistry Turpin Distribution Services, Ltd. Blackhorse Road, Letchworth Hertfordshire SG6 1HN, U.K. 1999, 655 pp, $49.50 554 A
This book focuses on the quantitative aspects of solid-phase microextraction (SPME). SPME is used in areas such as environmental, food, pharmaceutical, clinical, and forensic applications—all of which are covered in this edition. The book also discusses reaction monitoring, the characterization of coatings, and the distribution of analytes in natural multiphase systems. This book is for readers unfamiliar with the subject and graduate students exploring SMPE technology.
mon organic compounds. New features include the thermodynamic, electric, magnetic, and safety-related properties of the compounds.
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The spectroscopy workstation Spectacll NT is now available to end users and OEM customers. The program handles two-dimensional and three-dimensional data and uses the familiar Microsoft-style graphical user interface and tool bars. Mathematical routines, such as multivariate analysis, nonThe second in a new series, Sheffield Ana- linear curve fitting, colorimetrics, and kilytical Chemistry, this volume covers back- netics, are provided, in addition to basic functions, such as smoothing and integraground theory, available instrumentation, tion. More than 15 different search algoand the strengths and weaknesses of such rithms allow fast searching of complete areas of organic analysis as liquid/liquid spectra, peaks, structures, and text. Reand liquid/solid extractions, Solid phase ports can be saved in HTML format and extraction, SPME, and membrane extracviewed with a Web browser and complete tion with sorbent interface. Several chapsupport of audit trails is provided. The ters describe key alternative technologies Spectacll NT Macro Engine is availabla for such as Supercritical fluid extraction, prescustomizing the program surized fluid extraction, and microwaveassisted solvent extraction. This book is written for analytical, organic, and environLABTECH NOTEBOOK mental chemists as well as for earth scienand CONTROL tists working in the industrial and acaLABTECH demic fields of organic analysis. 2 Dundee Park, Ste. B09 Edited by Alan J. Handley Sheffield Academic Press, Ltd. Mansion House, 19 Kingfield Rd. Sheffield S11 9AS, U.K. 1998, 308 pp, $125
SOFTWARE RELEASED Properties of Organic Compounds CRCnetBASE 2000 N.W. Corporate Blvd. Boca Raton, FL 33431 800-272-7737 +44 171-450-5083 (Europe, Middle East, and Africa) http://www. crcpress. com/ $400 list Requires: Windows 95 or higherr CD-ROM drive
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Now available for Windows NT, NOTEBOOK and CONTROL provide objectoriented environments for real-time data acquisition, display, and logging. NOTEBOOK is designed for scientific and engineering applications, and CONTROL ii meant for process monitoring and control. The Windows NT versions allow multiple copies to be run on a single system, and The CD-ROM version of Properties of Organ-they feature priority-based scheduling ic Compounds allows users to took up infor- and Microsoft's COM technology, which provides a universal, open standard for inmation by chemical name, formula, molecteroperability. Also available in NT verular weight, or CAS registry number. The sions are NOTEBOOKpro and dONTROLdata ase contains physical, spectral, and pro, which have expanded capabilities. struc-tural data for more than 27,000 com-
Analytical Chemistry News & Features, August 1, 1999
