This text is primarily intended for readers who have some background in chemistry and who wish to find out more about the ways in which computers and electronics are influencing the techniques of observing chemical systems, the acquisition of data, its storage, and its transmission from one location to another. Many important concepts - such as interfacing, data collection, data bases, information services and computer networks - are covered in an easily assimilated and comprehensive way.
The analytical chemist is in the forefront of the race to use computers in laboratory work. The modern laboratory has a large number of instruments churning out information, and mechanized procedures for handling the huge amount of data are imperative. The marriage of instruments and computers is offered as a way of easing the burden on the scientist, as well as optimiz ing the performance of the analytical instruments. Computer systems can be applied to all the major analytical instrument procedures, and many of the leading instrument manufacturers are developing and producing systems for use in the laboratory, both for data acquisition and for control purposes. It is, therefore, timely that the session on computers in analytical chem istry of the Eastern Analytical Symposium, held in November 1968, be published in this series, which has as its aim progress in analytical chemistry. The contents are wide-ranging and include applications to mass spectrometry, X-ray spectrography, nuclear magnetic resonance spectroscopy, gas chroma tography, infrared spectrography, the use of dedicated computers, and the multiple user laboratory. Thanks are due to the authors of the papers and to the session chairmen for their efforts in the production of this very worthwhile addition to the series.
Intended specifically for practicing professionals and advanced students in chemistry and biochemistry, this invaluable book covers the full range of the computer applications in these fields, including numerical, nonnumerical, and graphics applications. New material includes multiple linear regression using MREG, principal-components analysis, Monte Carlo integration, parameterization of the force field, and molecular modeling software. Major areas covered include: * Error, Statistics, and the Floating-Point Number System * Curve Fitting * Multiple Linear Regression Analysis * Numerical Integration * Numerical Solution of Differential Equations * Matrix Methods and Linear Equation Systems * Random Numbers and Monte Carlo Simulation * Simplex Optimization * Chemical Structure Information Handling * Mathematical Graph Theory * Substructure Searching * Molecular Mechanics and Molecular Dynamics * Pattern Recognition * Artificial Intelligence and Expert Systems * Spectroscopic Library Searching and Structure Elucidation * Graphical Display of Data and of Molecules Whatever your area of research, this comprehensive, lucidly written book offers an indispensable resource of computer applications that will facilitate your work.
The third edition of this long-selling introductory textbook and ready reference covers all pertinent topics, from basic statistics via modeling and databases right up to the latest regulatory issues. The experienced and internationally recognized author, Matthias Otto, introduces the statistical-mathematical evaluation of chemical measurements, especially analytical ones, going on to provide a modern approach to signal processing, designing and optimizing experiments, pattern recognition and classification, as well as modeling simple and nonlinear relationships. Analytical databases are equally covered as are applications of multiway analysis, artificial intelligence, fuzzy theory, neural networks, and genetic algorithms. The new edition has 10% new content to cover such recent developments as orthogonal signal correction and new data exchange formats, tree based classification and regression, independent component analysis, ensemble methods and neuro-fuzzy systems. It still retains, however, the proven features from previous editions: worked examples, questions and problems, additional information and brief explanations in the margin.
The Chemical Sciences Roundtable provides a forum for discussing chemically related issues affecting government, industry and government. The goal is to strengthen the chemical sciences by foster communication among all the important stakeholders. At a recent Roundtable meeting, information technology was identified as an issue of increasing importance to all sectors of the chemical enterprise. This book is the result of a workshop convened to explore this topic.
This e-book is a collection of exercises designed for students studying chemistry courses at a high school or undergraduate level. The e-book contains 24 chapters each containing various activities employing applications such as MS excel (spreadsheets) and Spartan (computational modeling). Each project is explained in a simple, easy-to-understand manner. The content within this book is suitable as a guide for both teachers and students and each chapter is supplemented with practice guidelines and exercises. Computer Based Projects for a Chemistry Curriculum therefore serves to bring computer based learning – a much needed addition in line with modern educational trends – to the chemistry classroom.
Analytical chemistry today is almost entirely instrumental analytical chemistry and it is performed by many scientists and engineers who are not chemists. Analytical instrumentation is crucial to research in molecular biology, medicine, geology, food science, materials science, and many other fields. With the growing sophistication of laboratory equipment, there is a danger that analytical instruments can be regarded as "black boxes" by those using them. The well-known phrase "garbage in, garbage out" holds true for analytical instrumentation as well as computers. This book serves to provide users of analytical instrumentation with an understanding of their instruments. This book is written to teach undergraduate students and those working in chemical fields outside analytical chemistry how contemporary analytical instrumentation works, as well as its uses and limitations. Mathematics is kept to a minimum. No background in calculus, physics, or physical chemistry is required. The major fields of modern instrumentation are covered, including applications of each type of instrumental technique. Each chapter includes: A discussion of the fundamental principles underlying each technique Detailed descriptions of the instrumentation. An extensive and up to date bibliography End of chapter problems Suggested experiments appropriate to the technique where relevant This text uniquely combines instrumental analysis with organic spectral interpretation (IR, NMR, and MS). It provides detailed coverage of sampling, sample handling, sample storage, and sample preparation. In addition, the authors have included many instrument manufacturers’ websites, which contain extensive resources.
TRAC: Trends in Analytical Chemistry, Volume 7 provides information pertinent to the trends in the field of analytical chemistry. This book discusses a variety of topics related to analytical chemistry, including biomolecular mass spectroscopy, affinity chromatography, electrochemical detection, nucleosides, and protein sequencing. Organized into 63 parts encompassing 158 chapters, this volume begins with an overview of the significance of quality and productivity in the analytical laboratory. This text then presents a comprehensive review on alcohol dehydrogenases, immobilization, and applications in analysis and synthesis. Other chapters consider the various tests for determining the excellence of quantitative assays available for analysts to utilize for method validation. This book discusses as well the primary challenge of neuropharmacologists to relate physiological functions to the many ligand binding sites identified in brain tissue. The final chapter deals with the fundamentals and applications of biosensors. This book is a valuable resource for analytical chemists, chemical engineers, clinical chemists, neuropharmacologists, and scientists.
