CALCULATION OF RETENTION IN REVERSED-PHASE LIQUID-CHROMATOGRAPHY .4. CHROMDREAM SOFTWARE FOR THE SELECTION OF INITIAL CONDITIONS AND FOR SIMULATING CHROMATOGRAPHIC BEHAVIOR

A computer-aided method to assist the chromatographer in the determina tion of initial conditions in reversed-phase HPLC has been developed. ChromDream software predicts the optimum methanol, acetonitrile or tet rahydrofuran concentration in a mobile phase on the basis of the struc tural formulae of the compounds. The effects of the concentration of a n organic solvent in water on retention and chromatograms of compound mixtures are simulated. Reversed-phase column parameters responsible f or selectivity and retention are calculated. Volume and energy increme nts for more than 100 volume fragments and more than 30 bond dipoles h ave been derived. An approach for the selection of reference compounds for column calibration is proposed.