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Chemometrics
0097.8485/87 $3.00+ 0.00
Cornput. Gem. Vol. II, No. I, pp. 83-84, 1987 Printed in Great Britain
Pergamon
BOOK
Journals
Lid
REVIEWS
by Muhammad A. Sharaf, Deborah L. Illman and Bruce R. Kowalski, Wiley, New York, 1986, 326 pages plus index and contents, ISBN O-471-83106-9, $51.00.
provides references to more extensive applications of specific methods.
Chemometrics,
Department The Florida Tallahassee,
This book
is Volume 82 of Chemical Analysis, A Series of Monographs on Analytical Chemistry and Its Appplications. Chemometrics as represented here may
be defined as the theory of the interpretation of chemical measurements. According to the authors, “The chapters in this book represent a logical and systematic introduction to chemometrics as incorporated into analytical chemistry as well as other areas of experimental chemistry. ” “The treatments are focused on chemistry with mathematical derivations avoided as much as possible. The material in this book has evolved over the years from a course in chemometrics taught at the University of Washington since 1974.” Although this book is not about computer programs, it is about computational techniques that make heavy use of computers. The foundation of chemometrics is statistics. The applications treated begin with elementary concepts, proceed through curve fitting, and finally consider methods of treating complex problems of data gathering and analysis. Although mathematical derivations are avoided, the mathematical formalism is presented and used, for that is what chemometrics is all about. Chemometrics is replete with specific examples of most of the methods treated. Each chapter concludes with an extensive bibliography. A person familiar with some statistics but not too clear on details can find examples of such fundamental concepts as the difference between sample mean and population mean, what is meant by probability density, how analysis of variance works. Or perhaps it is of interest to see an example of the application of deconvolution, or of the simplex method, or of factor analysis, or of cross-validation. Short of reproducing the table of contents it is not possible to do justice to the extent of the topics covered. The point repeatedly emphasized by the authors is that a purpose of chemometrics is to determine what information is necessary in order to reach decisions. How many measurements, how perform the evaluation of the data, how present the results so that they are meaningful. This is an excellent book. All chemists need to have an appreciation of the powerful modern methods available for analyzing data. This book provides the central infornuation about many of these methods along with clear examples of their application, and it
of Chemistry State University FL 323063006,
DELOS
F.
DETAR
U.S.A.
Computer Aided Chemical Thermodynamics of Gases and Liquids, by Paul Benedek and Ferenc Olti, Wiley,
Sussex,
1985, ISBN
O-471-87825-1,
$86.95.
The purpose of this book is to give both a rigorous development of chemical thermodynamics and a set of BASIC computer programs to illustrate the concepts developed. This is a noble purpose and a book which can accomplish these goals would prove useful to those that teach this subject. This book comes close to that objective. The authors give a very thorough development of thermodynamics. They begin by introducing some elements of both quantum and statistical mechanics and then use some of these concepts later in the text. They then proceed through a development of the laws of thermodynamics with time taken to illustrate many of the commonly used equations of state. Next, the techniques needed for calculation of the properties of real fluids are shown. With all of this basic information in hand the final chapters of the book are devoted to the applications in phase and chemical equilibria. Through all of this the authors have presented us with numerous computer programs. This is both the best and the worst of this tome. While many of the programs are excellent applications there are too many trivial applications. The authors seem to use only the computer in the development of examples, There are also several programs that are written for graphics output. The authors often comment on how the results should appear but it would be helpful to have a figure in the text. In this same area, there are quite a few programs that arc presented along with sample results but there is no discussion. The type style and quality of illustrations in this book are excellent. However, there are quite a few errors that have not been corrected. There are also several figures that have either been taken directly from another source or redrawn with no acknowledgement. This goes along with the authors refusal to offer any references in the text. I feel that this is a grave shortcoming. The authors have also decided not to number the equations in the text. I find this 83
Cornput. Gem. Vol. II, No. I, pp. 83-84, 1987 Printed in Great Britain
Pergamon
BOOK
Journals
Lid
REVIEWS
by Muhammad A. Sharaf, Deborah L. Illman and Bruce R. Kowalski, Wiley, New York, 1986, 326 pages plus index and contents, ISBN O-471-83106-9, $51.00.
provides references to more extensive applications of specific methods.
Chemometrics,
Department The Florida Tallahassee,
This book
is Volume 82 of Chemical Analysis, A Series of Monographs on Analytical Chemistry and Its Appplications. Chemometrics as represented here may
be defined as the theory of the interpretation of chemical measurements. According to the authors, “The chapters in this book represent a logical and systematic introduction to chemometrics as incorporated into analytical chemistry as well as other areas of experimental chemistry. ” “The treatments are focused on chemistry with mathematical derivations avoided as much as possible. The material in this book has evolved over the years from a course in chemometrics taught at the University of Washington since 1974.” Although this book is not about computer programs, it is about computational techniques that make heavy use of computers. The foundation of chemometrics is statistics. The applications treated begin with elementary concepts, proceed through curve fitting, and finally consider methods of treating complex problems of data gathering and analysis. Although mathematical derivations are avoided, the mathematical formalism is presented and used, for that is what chemometrics is all about. Chemometrics is replete with specific examples of most of the methods treated. Each chapter concludes with an extensive bibliography. A person familiar with some statistics but not too clear on details can find examples of such fundamental concepts as the difference between sample mean and population mean, what is meant by probability density, how analysis of variance works. Or perhaps it is of interest to see an example of the application of deconvolution, or of the simplex method, or of factor analysis, or of cross-validation. Short of reproducing the table of contents it is not possible to do justice to the extent of the topics covered. The point repeatedly emphasized by the authors is that a purpose of chemometrics is to determine what information is necessary in order to reach decisions. How many measurements, how perform the evaluation of the data, how present the results so that they are meaningful. This is an excellent book. All chemists need to have an appreciation of the powerful modern methods available for analyzing data. This book provides the central infornuation about many of these methods along with clear examples of their application, and it
of Chemistry State University FL 323063006,
DELOS
F.
DETAR
U.S.A.
Computer Aided Chemical Thermodynamics of Gases and Liquids, by Paul Benedek and Ferenc Olti, Wiley,
Sussex,
1985, ISBN
O-471-87825-1,
$86.95.
The purpose of this book is to give both a rigorous development of chemical thermodynamics and a set of BASIC computer programs to illustrate the concepts developed. This is a noble purpose and a book which can accomplish these goals would prove useful to those that teach this subject. This book comes close to that objective. The authors give a very thorough development of thermodynamics. They begin by introducing some elements of both quantum and statistical mechanics and then use some of these concepts later in the text. They then proceed through a development of the laws of thermodynamics with time taken to illustrate many of the commonly used equations of state. Next, the techniques needed for calculation of the properties of real fluids are shown. With all of this basic information in hand the final chapters of the book are devoted to the applications in phase and chemical equilibria. Through all of this the authors have presented us with numerous computer programs. This is both the best and the worst of this tome. While many of the programs are excellent applications there are too many trivial applications. The authors seem to use only the computer in the development of examples, There are also several programs that are written for graphics output. The authors often comment on how the results should appear but it would be helpful to have a figure in the text. In this same area, there are quite a few programs that arc presented along with sample results but there is no discussion. The type style and quality of illustrations in this book are excellent. However, there are quite a few errors that have not been corrected. There are also several figures that have either been taken directly from another source or redrawn with no acknowledgement. This goes along with the authors refusal to offer any references in the text. I feel that this is a grave shortcoming. The authors have also decided not to number the equations in the text. I find this 83