Predicting gas chromatographic separation and stationary-phase selectivity using computer modeling.

A computer modeling technique has been developed which allows for the prediction of chromatographic separation and stationary-phase selectivity. This technique enables development of application-specific gas chromatographic columns by allowing for the simultaneous optimization of physical dimensions, flow and temperature programs, and stationary-phase composition. Stationary-phase selectivity is the most powerful tool available to achieve a separation; however most commercially available columns were not designed to have a selectivity specific to the separations for which they are used. The techniques described in this paper were developed to address this need.