Mass spectrometer detector; Thermodynamic modeling; Retention equation; Method development and optimization
Abstract :
[en] This contribution evaluates the performance of two predictive approaches in calculating temperature-programmed gas chromatographic retention times under vacuum outlet conditions. In the first approach, the predictions are performed according to a thermodynamic-based model, while in the second approach the predictions are conducted by using the temperature-programmed retention time equation. These modeling approaches were evaluated on 47 test compounds belonging to different chemical classes, under different experimental conditions, namely, two modes of gas flow regulation (i.e., constant inlet pressure and constant flow rate), and different temperature programs (i.e., 7 °C/min, 5 °C/min, and 3 °C/min). Both modeling approaches gave satisfactory results and were able to accurately predict the elution profiles of the studied test compounds. The thermodynamic-based model provided more satisfying results under constant flow rate mode, with average modeling errors of 0.43%, 0.33%, and 0.15% across all the studied temperature programs. Nevertheless, under constant inlet pressure mode, lower modeling errors were achieved when using the temperature-programmed retention time equation, with average modeling errors of 0.18%, 0.18%, and 0.31% across the used temperature programs.
Disciplines :
Chemistry
Author, co-author :
Gaida, Meriem ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique, organique et biologique
Franchina, Flavio ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique, organique et biologique
Stefanuto, Pierre-Hugues ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique, organique et biologique
Focant, Jean-François ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique, organique et biologique
Language :
English
Title :
Modeling approaches for temperature-programmed gas chromatographic retention times under vacuum outlet conditions
Chemical Information Mining in a Complex World (Chimic)
Funders :
FWO - Fonds Wetenschappelijk Onderzoek Vlaanderen F.R.S.-FNRS - Fonds de la Recherche Scientifique
Funding text :
This research was funded by the FWO/FNRS Belgium EOS Grant 30897864 “Chemical Information Mining in a Complex World”. The authors would like to thank LECO Corporation for instrumental support.
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