PyLSS

PyLSS [1] is a python package useful to calculate linear solvent strength parameters [2] in Liquid Chromatography.

PyLSS is able to compute:

• LSS parameters (log kw and S)
• Build and plot chromatograms from experimental/predicted retention times
• A graphical user interface facilitate you to make models and easly estimate LSS parameters

PyLSS include a personalised algorithm to optimise and calculate the LSS parameters in a fast manner.

References:

[1] Prediction of retention time in reversed-phase liquid chromatography as a tool for steroid identification G.M. Randazzo, D. Tonoli, S. Hambye, D. Guillarme, F. Jeanneret, A. Nurisso, L. Goracci, J. Boccard, Prof. S. Rudaz Analytica Chimica Acta 2016 doi:10.1016/j.aca.2016.02.014

[2] High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model Lloyd R. Snyder, John W. Dolan ISBN: 978-0-471-70646-5 496 pages January 2007

License

PyLSS is distributed under LGPLv3 license, this means that:

• you can use this library where you want doing what you want.
• you can modify this library and commit changes.
• you can not use this library inside a commercial software.

To know more in details how the licens work please read the file "LICENSE" or go to "http://www.gnu.org/licenses/lgpl-3.0.html"

PyLSS is currently property of Giuseppe Marco Randazzo which is also the current package maintainer.

Voluntary contributions are welcome.

Dependencies

The required dependencies to use PyLSS are:

• python version 2 or 3
• numpy
• scipy
• matplotlib
• PyQt5 to use the GUI

Install

To install for all users on Unix/Linux/OSX/Windows:

python setup.py install

To use the GUI:

• install PyQt5: pip install pyqt5
• run python3 pylss-guy.py to visualize the GUI.

How to use the command line?

See the examples directory. Inside you can find a script runtest.sh which show a simple use of the library to calculate the LSS parameters.

If you check also at the bin directory you can find some usefull executables to run your calculations.

Development

GIT

You can check the latest sources with the command::

git clone https://github.com/gmrandazzo/PyLSS.git

Contributing

To contribute you can fork the project, or if you have already forked the project update to the latest version of PyLSS, make the changes and open a Pull Request.

However some recomendation before open a Pull Request:

• Be sure that your code it's working.
• Use pylint to check your code. The Global Evaluation rate must be >= 9.0
• Comment your code with Parameters, Attribute, Return, Notes and References.
• An example is necessary.

Probabily your code will be integrated but some quality and goals have to keep in mind.