Computer simulation for the simultaneous optimization of any two variables and any chromatographic procedure.

Computer software that allows the simulation of any chromatographic separation as a function of simultaneous changes in any one or two variables that can affect sample separation order (selectivity) is described. For one example, an application is described for the simultaneous variation of the mobile phase pH and gradient time in reversed-phase liquid chromatography. The accuracy of such predictions is examined for a sample mixture of 17 substituted benzoic acids and anilines, and requirements for an acceptable predictive accuracy are summarized. In a second example, the separation of three peptides by capillary electrophoresis is optimized.