Modular simulation of complex gas chromatographic systems (Jan Leppert, MDCW 2023)

• 🎤 Presenter: Jan Leppert¹, Tillman Brehmer¹, Matthias Wüst¹, Peter Boeker¹,² (¹University of Bonn, Bonn, Germany. ²HyperChrom Deutschland GmbH, Bonn, Germany)

💡 Book in your calendar: 15th Multidimensional Chromatography Workshop (MDCW) January 2024

15th Multidimensional Chromatography (MDC) Workshop 2024

Abstract

A modular simulation for complex gas chromatographic systems is presented. It is based on the one-dimensional simulation of GC (GasChromatographySimulator.jl, [1]), which also allows for the simulation of gradients of the temperature along the column, gradients of the column diameter and gradients of the film thickness.

With the combination of different modules, like "GC Column," "Transfer Line," "Thermal Modulator," "Flow Modulator" and "Pressure Regulators," complex GC systems can be constructed. Also, multidimensional systems, like GCxGC and GCxGCxGC, even with multiple detectors are possible to set up. The migration and separation of the solutes through the different modules are simulated using the GasChromatographySimulator.jl. The results, retention time and peak width, at the end of one module are used as starting conditions for the next module.

To simulate such a system, it is necessary to know the flow throughout the system over the whole time of the program. Tools of graph theory are used to set up the equations to calculate the pressures of the mobile phase at the connections of the modules. With the knowledge of these pressures the flows through each module can be calculated. Therefore, the presented software is also a flow calculator for any GC system consisting of the used modules.

The simulation and the flow calculator will be presented on several examples of multidimensional GC systems to demonstrate its flexible usage.