Retention time prediction of hydrocarbons in cryogenically modulated comprehensive two-dimensional gas chromatography: A method development and translation application.

Thermodynamic modeling of GC × GC separations provides a tool for rapid method evaluation and optimization. Separations of 95 hydrocarbons on two cryogenically modulated GC × GC systems (atmospheric outlet and vacuum outlet) are modeled, displaying average second dimension retention time modeling absolute errors of 0.17 s and 0.12 s respectively, and generating modeled chromatograms which sufficiently represent experimental data. A web-based GC × GC modeling routine is presented which allows users to model separations, currently focused on hydrocarbons, with full control over all system parameters. The method translation capabilities of the application are further demonstrated by replicating Piotrowski et al.'s GC × GC-HRT temporal distribution plots of hydraulic fracturing flowback fluid hydrocarbons [28].