GasChromatographySimulator.jl

A package for the simulation of gas chromatography (GC) with additional velocity gradients produced by: - non-uniform temperature T(x) - non-uniform film thickness d_f(x) - non-uniform column diameter d(x)

Installation

To install the package type:

julia julia> ] add GasChromatographySimulator

To use the package type:

julia julia> using GasChromatographySimulator

Documentation

Please read the documentation page for more information.

Notebooks

In the folder notebooks several notebooks, using Pluto.jl, for the simulation of GC-systems are available.

To use these notebooks Julia, v1.6 or above, must be installed and Pluto must be added:

julia julia> ] (v1.7) pkg> add Pluto

To run Pluto, use the following commands:

julia julia> using Pluto julia> Pluto.run()

Pluto will open your browser. In the field Open from file the URL of a notebook or the path to a locally downloaded notebook can be insert and the notebook will open and load the necessary packages.

Overview of notebooks

• simulation_conventional_GC.jl - Simulation of a conventional GC-system (constant temperature, constant diameter and constant film thickness along the column) and outlet pressure as "vacuum" or "atmospheric", with option of flow or pressure control and temperature program notation in the typical form used in commercial GC software (temperature levels, holding times and heating ramps). Results can be exported.
• simulation_conventional_GC_TL.jl - Simulation of a conventional GC-system (constant temperature, constant diameter and constant film thickness along the column) with an attached transfer line (at a fixed temperature) and outlet pressure as "vacuum" or "atmospheric", with option of flow or pressure control and temperature program notation in the typical form used in commercial GC software (temperature levels, holding times and heating ramps). Results can be exported.
• simulation_conventional_GC_load_2dbs.jl - Simulation of a conventional GC-system (constant temperature, constant diameter and constant film thickness along the column) and loading of up to two different substance databases and simulation of the common substances with the same GC-system and comparing the result. Also, an option is given, to load measured retention times and compare these to the simulations. Same setting for programs as in simulation_conventional_GC.jl
• simulation_example.jl - General example of simulation of a GC-system with optional thermal gradient (exponential/linear model of temperature change along the column) and constant diameter and constant film thickness along the column. Results can be exported.
• simulation_example_input_gradient_function.jl - Simulation of a GC-system with optional thermal gradient where the temperature change along the column is defined by a user-defined equation (cosine-function as example).

Contribution

Please open an issue if you: - want to report a bug - have problems using the package (please first look at the documentation) - have ideas for new features or ways to improve the usage of this package

You can contribute (e.g. fix bugs, add new features, add to the documentation) to this package by Pull Request: - first discuss your contributions in a new issue - ensure that all tests pass locally before starting the pull request - new features should be included in runtests.jl - add description to the pull request, link to corresponding issues by # and issue number - the pull request will be reviewed

Citation

@article{Leppert2022, title = {GasChromatographySimulator.jl}, author = {Jan Leppert}, journal = {Journal of Open Source Software}, year = {2022}, volume = {7}, number = {76}, pages = {4565}, publisher = {The Open Journal}, doi = {10.21105/joss.04565}, url = {https://doi.org/10.21105/joss.04565}, }