Author Description

An introduction to computer methods for chemists, this text presents an overview of basic techniques, methods, and algorithms for data manipulation, with emphasis on handling data sets. Four sections discuss data acquisition and representation, manipulation and preprocessing of data, processing and information, and expert systems. Includes methods of clustering, pattern recognition, feature and knowledge extraction, leaning and prediction of properties, and use of expert systems. Describes how commercially available software packages work and provides line code for useful algorithms.