This book gives a practical introduction to numerical methods and presents BASIC subroutines for real-life computations in the areas of chemistry, biology, and pharmacology. The choice of BASIC as the programming language is motivated by its simplicity, its availability on all personal computers and by its power in data acquisition. While most of the scientific packages currently available in BASIC date back to the period of limited memory and speed, the subroutines presented here can handle a broad range of realistic problems with the power and sophistication needed by professionals and with simple, step-by-step instructions for students and beginners.Please note that a diskette containing the 37 program modules and 39 sample programs listed in the book is no longer available.The main task considered in the book is that of extracting useful information from measurements via modelling, simulation, and statistical data evaluations. Efficient and robust numerical methods have been chosen to solve related problems in numerical algebra, nonlinear equations and optimization, parameter estimation, signal processing, and differential equations. For each class of routines an introduction to the relevant theory and techniques is given, so that the reader will recognise and use the appropriate method for solving his or her particular problem. Simple examples illustrate the use and applicability of each method.

Chemometrics originated from multivariate statistics in chemistry, and this field is still the core of the subject. The increasing availability of user-friendly software in the laboratory has prompted the need to optimize it safely. This work comprises material presented in courses organized from 1987-1992, aimed mainly at professionals in industry. The book covers approaches for pattern recognition as applied, primarily, to multivariate chemical data. These include data reduction and display techniques, principal components analysis and methods for classification and clustering. Comprehensive case studies illustrate the book, including numerical examples, and extensive problems are interspersed throughout the text. The book contains extensive cross-referencing between various chapters, comparing different notations and approaches, enabling readers from different backgrounds to benefit from it and to move around chapters at will. Worked examples and exercises are given, making the volume valuable for courses. Tutorial versions of SPECTRAMAP and SIRIUS are optionally available as a Software Supplement, at a low price, to accompany the text.

This is the first general textbook on experimental design and optimization in organic synthesis. The book presents a unified methodology for carrying out systematic studies when the objective is to develop efficient and optimum synthetic methods. Strategies are included both for exploring the experimental conditions and for systematic studies of entire reaction systems (substrates, reagent(s) and solvents). The methodology is based on multivariate statistical techniques. The following topics are treated in depth: classical two-level designs for screening experiments, gradient methods (steepest ascent, simplex methods) as well as response surface techniques for optimization, principal components analysis and PLS modelling. The book is intended as a hands-on text for chemists and engineers engaged in developing synthetic methods in industrial research, e.g. in fine chemicals and pharmaceuticals production, as well as for advanced undergraduate students, graduate students, and researchers in an academic environment.

The book first introduces the reader to the fundamentals of experimental design. Systems theory, response surface concepts, and basic statistics serve as a basis for the further development of matrix least squares and hypothesis testing. The effects of different experimental designs and different models on the variance-covariance matrix and on the analysis of variance (ANOVA) are extensively discussed. Applications and advanced topics (such as confidence bands, rotatability, and confounding) complete the text. Numerous worked examples are presented. The clear and practical approach adopted by the authors makes the book applicable to a wide audience. It will appeal particularly to those with a practical need (scientists, engineers, managers, research workers) who have completed their formal education but who still need to know efficient ways of carrying out experiments. It will also be an ideal text for advanced undergraduate and graduate students following courses in chemometrics, data acquisition and treatment, and design of experiments.

Most chemists, whether they are biochemists, organic, analytical, pharmaceutical or clinical chemists and many pharmacists and biologists need to perform chemical analysis. Consequently, they are not only confronted with carrying out the actual analysis, but also with problems such as method selection, experimental design, optimization, calibration, data acquisition and handling, and statistics in order to obtain maximum relevant chemical information. In other words: they are confronted with chemometrics. This book on chemometrics, written by some of the leaders in the field, aims to provide a thorough, up-to-date introduction to this subject. The reader is given the opportunity to acquaint himself with the tools used in this discipline and the way in which they are applied. Some practical examples are given and the reader is shown how to select the appropriate tools in a given situation.As such the book provides the means to approach and solve analytical problems strategically and systematically, without the need for the reader to become a fully-fledged chemometrician. The authors' aim was to write a tutorial book which would be useful to readers at every level in this field.

Wavelets seem to be the most efficient tool in signal denoising and compression. They can be used in an unlimited number of applications in all fields of chemistry where the instrumental signals are the source of information about the studied chemical systems or phenomena, and in all cases where these signals have to be archived. The quality of the instrumental signals determines the quality of answer to the basic analytical questions: how many components are in the studied systems, what are these components like and what are their concentrations? Efficient compression of the signal sets can drastically speed up further processing such as data visualization, modelling (calibration and pattern recognition) and library search. Exploration of the possible applications of wavelets in analytical chemistry has just started and this book will significantly speed up the process. The first part, concentrating on theoretical aspects, is written in a tutorial-like manner, with simple numerical examples. For the reader's convenience, all basic terms are explained in detail and all unique properties of wavelets are pinpointed and compared with the other types of basis function. The second part presents applications of wavelets from many branches of chemistry which will stimulate chemists to further exploration of this exciting subject.

Revised, and updated Design and Optimization in Organic Synthesis presents strategies to explore experimental conditions and methodologies for systematic studies of entire reaction systems (substrates, reagent(s), catalyst(s), and solvents). Chemical phenomena are not usually the result of a single factor and this book describes how statistically designed methods can be used to analyse and evaluate synthetic procedures. The methodology is based on multivariate statistical techniques. The accompanying CD contains data tables and programmes. This book is essential reading for anyone working in process design and development in fine chemicals or the pharmaceutical industry, and is suitable for those with no experience in the field.* Contains recalculated models and redrawn figures, as well as new chapters on for example, the design of combinatorial libraries * Presents strategies to explore experimental conditions and methodologies* Enables the analysis and prediction of the best synthetic procedures

This book comprises a large selection of papers presented at the second European Scientific Computing and Automation meeting (SCA 90 (Europe)) which was held in June 1990 in Maastricht, The Netherlands. The increasing use of computers for making measurements, interpreting data, and filing results brings a new unity to science. SCA concentrates on common computer-based tools which are useful in several disciplines. Practical problems in laboratory automation, robotics and information management with LIMS are covered in depth. The process of designing and acquiring a LIMS is described and standards for data transfer between instruments, between LIMS and instruments and between different LIMS are discussed. The applications of statistics and expert systems are covered in several chapters. Strategies for drug design are discussed with various practical examples. Finally the display of scientific results as images and computer-based animations is demonstrated by several examples with their color illustrations. The book should be of interest to those managing R&D projects, doing research in laboratories, acquiring or planning LIMS, designing instruments and laboratory automation systems and those involved in data analysis of scientific results.

First multi-year cumulation covers six years: 1965-70.