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Algorithms for chemists
Talmm, Vol. 37, No. 4, pp. i-ii, 1990 Pergamon Press pk. Printed in Great Britain
BOOK REVIEWS
Algorithms for Chemists: J. ZUPAN, Wiley, 1989. Pages xv + 290. E39.50.
This book, which is for serious users of the computer, contains 31 algorithms that are suitable for handling experimental data sets. It is based on a course entitled “Introduction to computer methods for chemists” aimed at senior and postgraduate students. No one book can describe all computational procedures of interest to chemists and methods for manipulating data are constantly evolving. In this context the author has decided to concentrate on certain topics to the exclusion of others. For example, algorithms relating to linear regression, elementary statistical analysis and simultaneous equations are omitted. The book has been divided into three parts: “Data”, “Preprocessing of Data” and “Data Handling”. Algorithms are included in each of these sections but the allocation to subject headings is a little arbitrary. Part one covers data representation and structure of data files. The algorithms of interest here include generation of random numbers and sorting procedures. The pictorial explanation, of the bubble type complete with rising bubbles, is a nice addition. In part two, smoothing, peak detection and baseline correction of instrumental data are well presented. The chapter on transformations is of necessity very mathematical and includes geometrical, fast Fourier and Hadamard transformations. Some prior knowledge of these techniques would be desirable and the inclusion of some chemical applications, e.g., crystallographic analysis, would improve the chapter. An algorithm for Simplex optimization is also included in this section and the underlying principles are clearly explained. Part three bravely attempts to describe a number of demanding data handling techniques. These are clustering of data, pattern recognition, computer handling of chemical structures, fractal forms and processes, and expert systems. The final algorithm relates to spectra simulation by reference to a spectroscopy-based expert system. It should be noted that the algorithms presented are not suitable for immediate use. Each one is written as an unusual mixture of various computer languages but clear explanations are appended to each instruction line. The reason for this format relates to the course “Introduction to computer methods for chemists” where the students are asked to transform the algorithms into working programs. Most computer-literate chemists will be quite happy with the presentation of the algorithms. However, many chemists want commercial software for data handling, or complete, debugged programs that are suitable for immediate use. In an ideal world chemists should be able to process data in any way they wish and the book will be welcomed by those with the time and ability to aspire to this goal. Professor Zupan should be congratulated on bringing so many different computer software techniques to the attention of chemists. P. J. Cox Measurement of Oxygen by Membrane-covered Probes: V. LINEK,V. VACEK, J. SINKULEand P. BE&,
Horwood, Chichester,
1988. Pages 330. f45.00. This book aims at providing a state-of-the-art review on membrane-covered oxygen probes. There is little doubt it will attract the attention of scientists involved in oxygen detection and quantitative determination. Interesting characteristics of the book result from the practice-oriented presentation and writing. This is obvious from the very beginning of the book, where (Chapter 2) the polarographic determination of oxygen is described with selective comments and hints on the experimental conditions and the possible problems arising in the measurements. The formal descriptions of the probe response during oxygen reduction are sound and reasonably sized in Chapters 3 and 4. The major part of the book, however (Chapters 5-9) is dedicated to the practical implementation of the probe devices, to the analysis of their operational characteristics and to the control of their experimental significance and calibration. It includes several examples where membrane-covered oxygen probes are used for monitoring the progress of reacting systems and for determining kinetic and thermodynamic parameters. As such, this book is a comprehensive and up to date document, which should be in the hands of any scientist confronted with the monitoring of oxygen. M. Chemical Instrumentation:
GRoSS
A Systematic Approach: H. A. STROBELand W. R. HEINEMAN,3rd Ed., Wiley, New York, 1989.
Pages 1210. E34.85. This book fills a long-felt need for a basic book on chemical instrumentation. The authors have been successful in condensing material from a wide variety of disciplines. Though other excellent books on instrumental analysis do exist, the present book has a definite edge because it treats the instrumental part in more detail and more authoritatively. The earlier books treated instruments simply by block diagrams and some discussion of the various components. However, with the massive developments in chemical instrumentation such an approach today is perhaps not adequate.
BOOK REVIEWS
Algorithms for Chemists: J. ZUPAN, Wiley, 1989. Pages xv + 290. E39.50.
This book, which is for serious users of the computer, contains 31 algorithms that are suitable for handling experimental data sets. It is based on a course entitled “Introduction to computer methods for chemists” aimed at senior and postgraduate students. No one book can describe all computational procedures of interest to chemists and methods for manipulating data are constantly evolving. In this context the author has decided to concentrate on certain topics to the exclusion of others. For example, algorithms relating to linear regression, elementary statistical analysis and simultaneous equations are omitted. The book has been divided into three parts: “Data”, “Preprocessing of Data” and “Data Handling”. Algorithms are included in each of these sections but the allocation to subject headings is a little arbitrary. Part one covers data representation and structure of data files. The algorithms of interest here include generation of random numbers and sorting procedures. The pictorial explanation, of the bubble type complete with rising bubbles, is a nice addition. In part two, smoothing, peak detection and baseline correction of instrumental data are well presented. The chapter on transformations is of necessity very mathematical and includes geometrical, fast Fourier and Hadamard transformations. Some prior knowledge of these techniques would be desirable and the inclusion of some chemical applications, e.g., crystallographic analysis, would improve the chapter. An algorithm for Simplex optimization is also included in this section and the underlying principles are clearly explained. Part three bravely attempts to describe a number of demanding data handling techniques. These are clustering of data, pattern recognition, computer handling of chemical structures, fractal forms and processes, and expert systems. The final algorithm relates to spectra simulation by reference to a spectroscopy-based expert system. It should be noted that the algorithms presented are not suitable for immediate use. Each one is written as an unusual mixture of various computer languages but clear explanations are appended to each instruction line. The reason for this format relates to the course “Introduction to computer methods for chemists” where the students are asked to transform the algorithms into working programs. Most computer-literate chemists will be quite happy with the presentation of the algorithms. However, many chemists want commercial software for data handling, or complete, debugged programs that are suitable for immediate use. In an ideal world chemists should be able to process data in any way they wish and the book will be welcomed by those with the time and ability to aspire to this goal. Professor Zupan should be congratulated on bringing so many different computer software techniques to the attention of chemists. P. J. Cox Measurement of Oxygen by Membrane-covered Probes: V. LINEK,V. VACEK, J. SINKULEand P. BE&,
Horwood, Chichester,
1988. Pages 330. f45.00. This book aims at providing a state-of-the-art review on membrane-covered oxygen probes. There is little doubt it will attract the attention of scientists involved in oxygen detection and quantitative determination. Interesting characteristics of the book result from the practice-oriented presentation and writing. This is obvious from the very beginning of the book, where (Chapter 2) the polarographic determination of oxygen is described with selective comments and hints on the experimental conditions and the possible problems arising in the measurements. The formal descriptions of the probe response during oxygen reduction are sound and reasonably sized in Chapters 3 and 4. The major part of the book, however (Chapters 5-9) is dedicated to the practical implementation of the probe devices, to the analysis of their operational characteristics and to the control of their experimental significance and calibration. It includes several examples where membrane-covered oxygen probes are used for monitoring the progress of reacting systems and for determining kinetic and thermodynamic parameters. As such, this book is a comprehensive and up to date document, which should be in the hands of any scientist confronted with the monitoring of oxygen. M. Chemical Instrumentation:
GRoSS
A Systematic Approach: H. A. STROBELand W. R. HEINEMAN,3rd Ed., Wiley, New York, 1989.
Pages 1210. E34.85. This book fills a long-felt need for a basic book on chemical instrumentation. The authors have been successful in condensing material from a wide variety of disciplines. Though other excellent books on instrumental analysis do exist, the present book has a definite edge because it treats the instrumental part in more detail and more authoritatively. The earlier books treated instruments simply by block diagrams and some discussion of the various components. However, with the massive developments in chemical instrumentation such an approach today is perhaps not adequate.