Computer-assisted Method Development for High Performance Liquid Chromatography

This book deals with the use of the computer as an aid in selecting adequate or optimum conditions for a given analytical separation. Originally published as Volume 485 of the Journal of Chromatography, it has now been reprinted in book form, since the information is so useful that many chromatographers want a copy readily available in the lab. An extensive Introduction is added to the book edition. This surveys the field and refers to the pages where particular items are discussed in the book. The addition of a Glossary of Terms, an Author Index and a Subject Index make this book an invaluable source of easily consulted information for the practising chromatographer. For the purpose of this book, computer-assisted method development will be limited to specific procedures which are intended to be used with a computer - rather than their manually applied precursors. In that sense, the subject can be considered to have begun around 1980. The ongoing, intense research activity into various forms of computer assisted HPLC method development provides the assurance that this approach can really assist the practical chromatographer working in an industrial laboratory.

Table of Contents:
Introduction Chapter: Computer-assisted method development for HPLC (J.L. Glajch & L.R. Snyder). Foreword (G.L. Glajch & L.R. Snyder). Simplex optimization of HPLC separations (J.C. Berridge). Computer-assisted optimization in HPLC method development (S.N. Deming et al.). Selection of mobile phase parameters and their optimization in reversed-phase LC (H.A.H. Billiet & L. de Galan). Method development in HPLC using retention mapping and experimental design techniques (J.L. Glajch & J.J. Kirkland). Isocratic elution (L.R. Snyder et al.). Drylab computer simulation for HPLC method development. I. Isocratic elution (L.R. Snyder et al.). II. Gradient elution (J.W. Dolan et al.). Predictive calculation methods for optimization of gradient elution using binary and ternary solvent gradients (P. Jandera). Computer-assisted retention prediction for HPLC in the ion-exchange mode (Y. Baba). Multivariate calibration strategy for reversed-phase chromatographic systems based on the characterization of stationary-mobile phase combinations with markers (A.K. Smilde et al.). Computer-aided optimization of HPLC in the pharmaceutical industry (E.P. Lankmayr et al.). Comparison of optimization methods in reversed-phase HPLC using mixture designs and multi-criteria decision making (P.M.J. Coenegracht et al.). Explanations and advice provided by an expert system for system optimization in HPLC (P.J. Schoenmakers & N. Dunand). Expert system for the selection of HPLC methods for the analysis of drugs (M. De Smet et al.). Expert system for the selection of initial HPLC conditions for the analysis of pharmaceuticals (R. Hindriks et al.). Expert system program for assistance in HPLC method development (S.S. Williams et al.). Expert system for method validation in chromatography (M. Mulholland et al.). Knowledge-based expert system for troubleshooting HPLC assay methods (K. Tsuji & K.M. Jenkins). Uniform shell designs for optimization in reversed-phase LC (Y. Hu & D.L. Massart). Retention prediction of analytes in reversed-phase HPLC based on molecular structure (R.M. Smith & C.M. Burr). Cathie: expert interpretation of chromatographic data (R. Milne). Prediction of retention of metabolites in HPLC by an expert system approach (K. Valko et al.). Reversed-phase chromatographic method development for peptide separations using the computer simulation program ProDigest-LC (C.T. Mant et al.). Rule-based approach for the determination of solute types in unknown sample mixtures as a first step of optimization parameter selection in reversed-phase ion-pair chromatography (A. Bartha & G. Vigh). Rationalization of the selection of the type of the organic modifier(s) for selectivity optimization in reversed-phase ion-pair chromatography (A. Bartha et al.). Predicting reversed-phase gradient elution separations by computer simulation (J. Schmidt). Computer-assisted optimization with NEMROD software (G. Mazerolles et al.).