GCAligner 1.0
Developed by Simon Dellicour and Thomas Lecocq
Description
GCAligner 1.0 is a software designed to perform a preliminary alignment of chemical data obtained by gas chromatography. It was created to facilitate the comparison of multiple samples. The alignment algorithm is based on the comparison between each retention time, the following retention time in the same sample and its closest retention times in other samples. GCAligner is a java executable software running on any operating system. The input data files and the single output file containing the align data set are text files with tab delimited pieces of information. See the software manual for further details.
Most of the times, retention time measures are not directly comparable. This is the case for example when samples have been injected at different degrees of columns usury or in different kind of GC or columns. A solution is to convert all the retention times into Kovats retention indices (Kovats 1958). Kovats retention indices are normalised system-independent measures. Their computation requires a calibration step: the retention times measure of several n-alkanes. Here we also propose GCKovats 1.0, a program that converts retention times into Kovats retention indices.
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GCAligner_1.0_200613.jar program
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GCAligner_1.0_200613_Java_classes.zip source code
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GCAligner_1.0_200613_inputs.zip data file
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GCKovats_1.0_200613.jar program
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GCKovats_1.0_200613_Java_classes.zip source code
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GCKovats_1.0_200613_inputs.zip data file
How to cite GCAligner
Dellicour S, Lecocq T (2013) GCAligner 1.0: An alignment program to compute a multiple sample comparison data matrix from large eco-chemical datasets obtained by GC. Journal of Separation Science 36, 3206-3209.
