Computer-assisted optimization of reversed-phase HPLC isocratic separations of neutral compounds

Rational selection of optimized experimental conditions for chromatographic separation of analytes is realized nowadays by means of specialized computer programs. Two such programs, DryLab (LC Resources, Walnut Creek, California, USA) and ChromSword (Merck KGaA, Darmstadt, Germany), were compared in this research. The aim of the study was to compare the optimization of chromatographic separations of neutral compounds performed isocratically in reversed-phase high performance liquid chromatography (HPLC) systems. A detailed description and discussion of the differences in predicted and experimental chromatographic retention parameters is reported. The conclusion reached is that the two programs provide identical predictions of retention data, when predictions are based on two initial experimental chromatographic measurements. An additional option of ChromSword, employing the quantitative structure-retention relationships (QSRR), appears to provide satisfactory predictions of the separation when molecular structural data along with retention data from a single initial experimental run are used as inputs. Predictions based on molecular structure alone are not very accurate and are not likely to provide useful separation information.