The GCxGC Elution Model is an algorithm to estimate GCxGC retention times for a library of individual chemical structures, where "GCxGC" refers to Comprehensive Two-Dimensional Gas Chromatography. The algorithm is programmed in Matlab.
To obtain the program, download the latest release as a zip file. To learn how to use the program, see the documentation for users.
Please cite the following work when publishing any results obtained by use of this software.
J. Samuel Arey, Alberto Martin Aparicio, Eleni Vaiopoulou, Stuart Forbes, and Delina Lyon, “Modeling the GC×GC elution patterns of a hydrocarbon structure library to innovate risk assessments of petroleum substances”, in preparation (2022).
Author contacts:
J. Samuel Arey, sam@oleolytics.com
Concawe Environment Management Group, environment@concawe.eu
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