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Data fitting in the chemical sciences by the method of least squares, by Peter Gans
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Intell. Lab. Syst. 19 (1993) 343-345
343
Monitor m
Book Reviews
Data Fitting in the Chemical Sciences by the Method of Least Squares, by Peter Gans Wiley, Chichester, 1992, xii + 258 pages, price UK% 29.95, ISBN o-471-93412-7 As stated in the preface, the author’s goal is to clarify what is going on in the black boxes (computers) that process experimental data by means of least squares fitting. The book is divided into ten chapters and seven appendices which further explain some of the concepts used in the text. After an introduction to the process of least squares fitting by means of a simple example, namely the decrease of coin mass with time of circulation, the author discusses the nature of experimental error in Chapter 2. This discussion is followed by three chapters describing the general theory of least squares fitting. These cover linear least squares, non-linear least squares and formulation and selection of models which are all largely ‘approached from a mathematical point of view. Chapter 6 describes the criterion
for model selection which is illustrated by means of a (too) simple straight-line example. The subsequent chapters in which, according to the author, the theory is applied to typical data fitting problems, are again treated almost exclusively in a mathematical way. The number of chemical applications discussed is very limited. Chapter 7 discusses the fitting polynomials and describes, among others, methods for smoothing and differentiation. Spline functions, exponentials, Gaussian functions, trigonometric functions and the fitting of surfaces are introduced in the next chapter while Chapter 9 is a discussion of Fourier transform techniques. Finally in Chapter 10 SUPERQUAD, a general program for equilibrium constant computation from potentiometric data, is introduced. Reference is made to the mathematics described earlier in the book. The book gives a good overview of different fitting procedures. However, due to the theoretical approach and the relative scarcity of real chemical applications it is written for readers with a good mathematical background. J. SMEYERS-VERBEKE Vrije Universiteit Brussels,
Brussel, Belgium D
Molecular Design. Chemical Structure Generation from the Properties of Pure Organic Compounds, by A.L. Horvath Elsevier, Amsterdam, 1992, xii + 1490 pages, price US$295.00 I Dfl. 575.00, ISBN O-444-8921 7-6 This book is not the kind of book
one might expect from its title “Molecular Design”. Molecular design is now commonly carried out with three-dimensional computer modelling of predominantly biologically active compounds. This author has a much wider perspective of molecular design as hinted by the subtitle. The book addresses the relationships between structure and properties of organic compounds in a very broad sense, from simple additivity schemes through chemometrics to quantum mechanical calculations. A large part of the book is devoted to methods for the prediction of various physical and physicochemical properties, particularly thermal and thermochemical properties. Heavy emphasis is put on empirical methods for deriving relationships between structure and these properties.
Intell. Lab. Syst. 19 (1993) 343-345
343
Monitor m
Book Reviews
Data Fitting in the Chemical Sciences by the Method of Least Squares, by Peter Gans Wiley, Chichester, 1992, xii + 258 pages, price UK% 29.95, ISBN o-471-93412-7 As stated in the preface, the author’s goal is to clarify what is going on in the black boxes (computers) that process experimental data by means of least squares fitting. The book is divided into ten chapters and seven appendices which further explain some of the concepts used in the text. After an introduction to the process of least squares fitting by means of a simple example, namely the decrease of coin mass with time of circulation, the author discusses the nature of experimental error in Chapter 2. This discussion is followed by three chapters describing the general theory of least squares fitting. These cover linear least squares, non-linear least squares and formulation and selection of models which are all largely ‘approached from a mathematical point of view. Chapter 6 describes the criterion
for model selection which is illustrated by means of a (too) simple straight-line example. The subsequent chapters in which, according to the author, the theory is applied to typical data fitting problems, are again treated almost exclusively in a mathematical way. The number of chemical applications discussed is very limited. Chapter 7 discusses the fitting polynomials and describes, among others, methods for smoothing and differentiation. Spline functions, exponentials, Gaussian functions, trigonometric functions and the fitting of surfaces are introduced in the next chapter while Chapter 9 is a discussion of Fourier transform techniques. Finally in Chapter 10 SUPERQUAD, a general program for equilibrium constant computation from potentiometric data, is introduced. Reference is made to the mathematics described earlier in the book. The book gives a good overview of different fitting procedures. However, due to the theoretical approach and the relative scarcity of real chemical applications it is written for readers with a good mathematical background. J. SMEYERS-VERBEKE Vrije Universiteit Brussels,
Brussel, Belgium D
Molecular Design. Chemical Structure Generation from the Properties of Pure Organic Compounds, by A.L. Horvath Elsevier, Amsterdam, 1992, xii + 1490 pages, price US$295.00 I Dfl. 575.00, ISBN O-444-8921 7-6 This book is not the kind of book
one might expect from its title “Molecular Design”. Molecular design is now commonly carried out with three-dimensional computer modelling of predominantly biologically active compounds. This author has a much wider perspective of molecular design as hinted by the subtitle. The book addresses the relationships between structure and properties of organic compounds in a very broad sense, from simple additivity schemes through chemometrics to quantum mechanical calculations. A large part of the book is devoted to methods for the prediction of various physical and physicochemical properties, particularly thermal and thermochemical properties. Heavy emphasis is put on empirical methods for deriving relationships between structure and these properties.