HPLC METHOD DEVELOPMENT THROUGH RETENTION PREDICTION USING STRUCTURALDATA

A newly developed computerized expert system can predict starting mobi le-phasecompositions based on the chemical structure of the solutes wi thout performing experiments. The system calculates 1-0ctanol-water pa rtition coefficients and recognizes the ionizable groups. The calculat ion enables the use of reversed-phase and ion-pair chromatography meth ods. Application of the system's suggested initial mobile phase ensure s that solute peaks will be in a predefined capacity factor range. Sub sequent optimization steps usually allow reasonable separations to be achieved in two to four chromatographic runs.