Patent ID: 8082136
Filing Date: 2011-12-20
Classification: G01N,G16C

Abstract:
1. A method of modeling chromatography comprising modeling a retention time of one or more chemical species in a mixture of at least two chemical species by the computer implemented steps of: a) providing a modeler configured to be executable by a processor, the modeler during execution being formed of (i) a databank of molecular descriptors of known chemical species, and (ii) a calculator of molecular descriptors of unknown chemical species; b) determining at least one conceptual segment, instead of a molecular structural segment for: (a) each of the one or more chemical species, (b) a mobile phase component, and (c) a stationary phase component, the conceptual segment being determined from in-mixture behavior of the at least two chemical species, including for each conceptual segment, (i) identifying the conceptual segment as one of a hydrophobic segment, a hydrophilic segment, a polar segment, a solvation segment, or a combination thereof, and (ii) defining an equivalent number for the conceptual segment, the equivalent number being based on experimental phase equilibrium data and being one of carried in the databank of molecular descriptors of known chemical species or obtained using the calculator of molecular descriptors of unknown chemical species by regression of experimental phase equilibrium data for binary systems of unknown chemical species and known chemical species; c) providing the determined at least one conceptual segment to the modeler, and in response the modeler using the determined at least one conceptual segment to compute the retention time of the one or more chemical species in the mixture, the modeler computing the retention time by determining an activity coefficient of the one or more chemical species, the mobile phase component, and the stationary phase component; d) analyzing the computed retention time using the modeler, in a comparison to the computed retention times of other mixtures of at least two chemical species, and forming therefrom a model of the retention times of the one or more chemical species in the mixture useable in modeling chromatography; and e) outputting the formed model from the modeler to a computer display monitor in a manner enabling control of retention time during chromatographic operations on the one or more chemical species.