Prediction of retention times in comprehensive two-dimensional gas chromatography using thermodynamic models

Abstract: A method was developed to accurately predict both the primary and secondary retention times for a series of alkanes, ketones and alcohols in a flow-modulated GC×GC system. This was accomplished through the use of a three-parameter thermodynamic model where ΔH, ΔS, and ΔC p for an analyte''s interaction with the stationary phases in both dimensions are known. Coupling this thermodynamic model with a time summation calculation it was possible to accurately predict both 1 t r and 2 t r for all analytes. The model was able to predict retention times regardless of the temperature ramp used, with an average error of only 0.64% for 1 t r and an average error of only 2.22% for 2 t r . The model shows promise for the accurate prediction of retention times in GC×GC for a wide range of compounds and is able to utilize data collected from 1D experiments. [Copyright &y& Elsevier]