RetentionParameterEstimator.jl

Estimation of retention parameters for the interaction of analytes with a stationary phase in Gas Chromatography (GC).

The retention parameters are estimated from a set of temperature programmed GC runs. The GC simulation 'GasChromatographySimulator.jl' is used to compute the retention times with several sets of estimated retention parameters and compare these computed retention times with the measured retention times. An optimization process is used to minimize the difference between computed and measured retention times. The retention parameters resulting in this minimized difference are the final result. In addition it is also possible to estimate the column diameter d.

Installation

To install the package type:

julia julia> ] add RetentionParameterEstimator

To use the package type:

julia julia> using RetentionParameterEstimator

Documentation

Please read the documentation page for more information.

Notebooks

In the folder notebooks notebooks, using Pluto.jl, for the estimation of retention parameters from temperature programmed GC measurements 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

• estimate_retention_parameters.jl (https://github.com/GasChromatographyToolbox/RetentionParameterEstimator.jl/blob/main/notebooks/estimateretentionparameters.jl):
  • Notebook to estimate the retention parameters and optional the column diameter from measured chromatograms
  • a standard error for the estimated parameters is given
  • comparison of other measured chromatograms with predicted chromatograms using the found optimal parameters
  • plot of the resulting retention factor k over temperature T, a comparing plot with other data (e.g. isothermal measured) is possible
  • in default, the notebook uses the data from the publication

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{Leppert2023, author = {Leppert, Jan and Brehmer, Tillman and Wüst, Matthias and Boeker, Peter}, title = {Estimation of retention parameters from temperature programmed gas chromatography}, journal = {Journal of Chromatography A}, month = jun, year = {2023}, volume = {1699}, pages = {464008}, issn = {00219673}, doi = {10.1016/j.chroma.2023.464008}, }