Modelling chromatographic behaviour as a function of pH and solvent composition in RPLC |
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Authors: | R. M. Lopes Marques P. J. Schoenmakers C. B. Lucasius L. Buyden |
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Affiliation: | (1) Departamento de Química, Centro de Tecnologia Química e Biológica, 2780 Oeiras, Portugal;(2) Philips Research, P.O. Box 80000, 5600 JA Eindhoven, The Netherlands;(3) Present address: Department AG, Royal Dutch/Shell Laboratory, Badhuisweg 3, 1031 CM Amsterdam, The Netherlands;(4) Catholic University of Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands |
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Abstract: | Summary In this work we establish the basic layout of IONICS, an expert system for optimizing the separation of ionogenic solutes in Reversed-Phase Liquid Chromatography, using the pH and the organic-modifier concentration of the mobile phase as parameters. We also present REMO, a front-end system that automates the retention modelling stage, based on a 9-parameter model. This system uses a scale transformation to suppress several numerical problems previously observed and features a strategy for automatic calculation of an initial approximation to the model optimum. The successful application of this system to a set of seven drugs is described. The final models are accurate and have smaller numerical problems. We also describe the use of a genetic algorithm instead of classical non-linear least-squares for fitting the model to the experimental data. Results indicate that genetic algorithms are a valuable, complementary tool for retention modelling. |
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Keywords: | Column liquid chromatography Retention models Method development pH optimization |
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