Simulation of one- and multi-dimensional gas chromatography with thermal gradients
Final Report Abstract
The funded project "Simulation of one- and multi-dimensional gas chromatography with temperature gradients" developed a comprehensive numerical model of the separation of substance mixtures in gas chromatography (GC). This model can take into account spatial gradients of different parameters, such as temperature or film thickness, in order to consider novel technologies in GC. In order to determine substance-specific retention parameters for GC separation quickly and effectively, the developed model was used to find the parameter combination that leads to the best agreement between measurements and simulations using optimization approaches. In a third part, the model was extended to a modular system in order to be able to map complex GC systems in which several separation columns and transfer lines are used. This enables the prediction of separation in multidimensional systems such as GC×GC. These three models have been published as open-source packages for the Julia programming language. This makes it possible to determine GC methods with the models for optimal separation and reduces the necessary measurement effort. In addition, the influence of novel techniques, such as spatial temperature gradients, on the separation can be better understood. Especially for complex GC systems, the software packages offer the possibility to test completely new networks of GC columns in the model. In addition, various thermodynamic retention models were compared with Linear Solvation Energy Relationship (LSER) models. This makes it possible to determine the parameters of the LSER model from just a few GC measurements. This can help to evaluate the distribution of substances in different environmental systems.
Publications
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Simulation of the effects of negative thermal gradients on separation performance of gas chromatography. Journal of Chromatography A, 1640, 461943.
Leppert, Jan; Blumberg, Leonid M.; Wüst, Matthias & Boeker, Peter
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17th International Symposium on Hyphenated Techniques in Chromatography and Separation Technology (HTC-17), 18.05.2022 - 20.05.2022, Gent, Belgien: Poster: Profile of Spatial Gradient of the Flow Field Thermal Gradient GasChromatograph (FF-TG-GC)
Tillman Brehmer, Benny Doung, Jan Leppert, Matthias Wüst & Peter Boeker
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17th International Symposium on Hyphenated Techniques in Chromatography and Separation Technology (HTC-17), 18.05.2022 - 20.05.2022, Gent, Belgien: Poster: Properties of spatial thermal gradient gas chromatography - The optimal gradient
Jan Leppert, Tillman Brehmer, Matthias Wüst & Peter Boeker
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GasChromatographySimulator.jl. Journal of Open Source Software, 7(76), 4565.
Leppert, Jan
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14th Multidimensional Chromatography Workshop, 30.01.2023 – 01.02.2023, Lüttich, Belgien. Vortrag: Modular simulation of complex gas chromatographic systems
Jan Leppert, Tillman Brehmer, Matthias Wüst & Peter Boeker
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20th International GC×GC Symposium, 28.05.2023 – 01.06.2023, Canmore, Kanada Poster: Simulation of gas chromatography: Prediction of ����-centric retention parameters and elution temperatures using different multivariate models
Tillman Brehmer, Jan Leppert, Peter Boeker & Matthias Wüst
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20th International GC×GC Symposium, 28.05.2023 – 01.06.2023, Canmore, Kanada Vortrag: Simulation toolbox for multidimensional gas chromatography
Jan Leppert, Tillman Brehmer, Matthias Wüst & Peter Boeker
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51. Deutsche Lebensmittelchemietage, 21.08.2023 – 23.08.2023, Bonn, Deutschland Vortrag: Simulation Gaschromatographischer TrennungenChancen für die Lebensmittelanalytik?
Tillman Brehmer, Jan Leppert, Peter Boeker & Matthias Wüst
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ANAKON 2023, 11.04.2023 – 14.03.2023, Wien, Österreich Poster: Estimation of retention parameters and elution temperatures in gas chromatography using different multivariate models
Tillman Brehmer, Jan Leppert, Peter Boeker & Matthias Wüst
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ANAKON 2023, 11.04.2023 – 14.03.2023, Wien, Österreich Poster: Simulation of gas chromatography
Jan Leppert, Tillman Brehmer, Matthias Wüst & Peter Boeker
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Estimation of retention parameters from temperature programmed gas chromatography. Journal of Chromatography A, 1699, 464008.
Leppert, Jan; Brehmer, Tillman; Wüst, Matthias & Boeker, Peter
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Relation between characteristic temperature and elution temperature in temperature programmed gas chromatography - part I: Influence of initial temperature and heating rate. Journal of Chromatography A, 1707, 464301.
Brehmer, Tillman; Boeker, Peter; Wüst, Matthias & Leppert, Jan
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Retention Database for Prediction, Simulation, and Optimization of GC Separations. ACS Omega, 8(22), 19708-19718.
Brehmer, Tillman; Duong, Benny; Marquart, Manuela; Friedemann, Luise; Faust, Peter J.; Boeker, Peter; Wüst, Matthias & Leppert, Jan
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18th International Symposium on Hyphenated Techniques in Chromatography and Separation Technology (HTC-18), 28.05.2024 – 31.05.2024, Löwen, Belgien Vortrag: Comprehensive simulation toolbox for gas chromatography“
Jan Leppert, Tillman Brehmer, Peter Boeker & Matthias Wüst
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Generalized flow calculation of the gas flow in a network of capillaries used in gas chromatography. Journal of Separation Science, 47(16).
Leppert, Jan; Brehmer, Tillman; Boeker, Peter & Wüst, Matthias
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Relation between characteristic temperature and elution temperature in temperature programmed gas chromatography – Part II: Influence of column properties. Journal of Chromatography A, 1728, 464997.
Brehmer, Tillman; Boeker, Peter; Wüst, Matthias & Leppert, Jan
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Simulation of gas chromatographic separations and estimation of distribution-centric retention parameters using linear solvation energy relationships. Journal of Chromatography A, 1717, 464665.
Brehmer, Tillman; Duong, Benny; Boeker, Peter; Wüst, Matthias & Leppert, Jan
