The package GasChromatographySimulator.jl is the basic package for the simulation of a gas chromatographic separations.

A demo version for the separation of 17 substances on three different stationary_phase phases in a one-dimensional GC is available under the tab GC Simulation. The column length, diameter and the film thickness can be varied, as well as the flow and type of the carrier gas and the temperature program. The resulting chromatogram and the peak list will be shown in the results section.

Complex systems of multiple separation columns, like in comprehensive multidimensional GCxGC, can be simulated with the package GasChromatographySystems.jl . It uses the GasChromatographySimulator.jl package for the simulation of the individual columns.

Beside the simulation of the separation, it includes also a flow calculator for complex networks of capillaries. Depending on inlet and outlet pressures the flow through different parts of the network can be calculated, as well as the pressure drop.

A demo version of the simulation of a GCxGC system and the flow calculator will be available soon.

For the correct simulation of GC separations the retention parameters which describe the interaction of the different substances with the stationary phase are needed. These parameters can be calculated from the retention times of the substances in isothermal measurements. The package RetentionParameterEstimator.jl can be used for this task. It uses the GasChromatographySimulator.jl package to estimate the parameters from measured temperature programmed GC runs by finding the optimal set of retention parameters that lead to similar simulated and measured retention times.

A demo version for the estimation of the retention parameters will be available soon.