Abstract
An expert system for retention prediction in reversed-phase high-performance liquid chromatography has been developed using a commercial expert system shell VP-Expert. The program uses the molecular structure of an analyte to calculate retention indices based on the alkyl aryl ketone scale in different eluent combinations from empirically derived quadractic expressions for the structure units. The predictions of test compounds usually show a close match with experimental values except for some analytes containing strong intermolecular interactions. The program can also calculate the resolution of paris of analytes.
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