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This updated edition contains expanded explanations of such concepts as residual analysis, molecular dynamics, energy minimization and clustering techniques. New chapters focus upon multiple linear regression using MREG, principal components assessment, Monte Carlo integration, parameterization of the force field, commercial molecular modelling software and topological indexes. The text features numerous figures and programs that are new or enhanced by a laser printer.

Experts from both academia and industry provide an overview of current research in computer-assisted analytical spectroscopy and chemometrics.