Thermodynamics-based modelling of gas chromatography separations across column geometries and systems, including the prediction of peak widths

J Sep Sci. 2019 Jun;42(11):2013-2022. doi: 10.1002/jssc.201801294. Epub 2019 Apr 26.


Thermodynamics-based models have been demonstrated to be useful for predicting retention time and peak widths in gas chromatography and two-dimensional gas chromatography separations. However, the collection of data to train the models can be time consuming, which lessens the practical utility of the method. In this contribution, a method for obtaining thermodynamic-based data to predict peak widths in temperature-programmed gas chromatography is presented. Experimental work to collect data for peak width prediction is identical to that required to collect data for retention time prediction using approaches that we have presented previously. Using this combined approach, chromatograms including retention times and peak widths are predicted with very high accuracy. Typical errors in retention time are < 0.5%, while errors in peak width are typically < 5% as demonstrated using polycycic aromatic hydrocarbons and a mixture containing compounds with aldehyde, ketone, alkene, alkane, alcohol, and ester functionalities.

Keywords: peak width prediction; retention prediction; thermodynamic modeling.