Patent ID: 8666675
Filing Date: 2014-03-04
Classification: G01N,G16C

Abstract:
1. A method of conducting chromatography for separating one or more chemical species from a mixture comprising: a) assigning molecular descriptors based on molecular interaction characteristics to each of: (i) the one or more chemical species, (ii) a mobile phase component, and (iii) a stationary phase component, said assigning including assigning one or more predetermined conceptual segments to each of the one or more chemical species, the mobile phase component, and the stationary phase component, wherein assigning said one or more predetermined conceptual segments to each of the one or more chemical species, the mobile phase component and the stationary phase component includes identifying respective pairwise segment-segment interaction parameters for each of the predetermined conceptual segments; b) measuring respective molecular interaction indices for the one or more chemical species, the mobile phase component and the stationary phase component, wherein the molecular interaction indices are based on measures of effective surface areas expressing surface molecular interaction characteristics for each of the one or more chemical species, the mobile phase component, and the stationary phase component and said measuring respective molecular interaction indices includes determining an equivalent number for the predetermined conceptual segment; c) determining respective activity coefficients of: (i) the one or more chemical species; (ii) the mobile phase component; and (iii) the stationary phase component; and d) applying the determined respective activity coefficients to calculate retention time of the one or more chemical species for separating the one or more chemical species from the mixture and thus conducting chromatography.