Prediction of Thermal Modulated Comprehensive Two-Dimensional Gas Chromatographic Separation Using a Modular, Graph-Based Simulation Platform.

ABSTRACT: Comprehensive two-dimensional gas chromatography (GC×GC) offers exceptional separation performance, but method development remains time-consuming and sensitive to numerous system parameters. In this study, we present a modular simulation framework for GC×GC systems with thermal modulation, implemented in the open-source Julia package GasChromatographySystems.jl. The simulation is based on a graph-based abstraction of the GC system and models solute migration through column and modulator modules using previously established retention models. A simplified but effective model for thermal modulation enables the generation of realistic two-dimensional retention times and peak widths. Simulation results were validated against experimental measurements from a GC×GC-ToF-MS system using different m

SUBMITTER: Leppert J 

PROVIDER: S-EPMC12824439 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature