Abstract
A computer-aided method to assist the chromatographer in the determination of initial conditions in reversed-phase HPLC has been developed. ChromDream software predicts the optimum methanol, acetonitrile or tetrahydrofuran concentration in a mobile phase on the basis of the structural formulae of the compounds. The effects of the concentration of an organic solvent in water on retention and chromatograms of compound mixtures are simulated. Reversed-phase column parameters responsible for selectivity and retention are calculated. Volume and energy increments for more than 100 volume fragments and more than 30 bond dipoles have been derived. An approach for the selection of reference compounds for column calibration is proposed.
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