GCalignR provides simple functions to align peak lists obtained from Gas Chromatography Flame Ionization Detectors (GC-FID) based on retention times and plots to evaluate the quality of the alignment. The package supports any other one-dimensional chromatograpy technique that enables the user to create a peak list with at least one column specifying retention times as illustrated below.
As with many software you need to get used to the input format which is shown in the illustration:
if (!("devtools" %in% rownames(installed.packages()))) {
install.packages("devtools")
} else if (packageVersion("devtools") < 1.6) {
install.packages("devtools")
}
devtools::install_github("mottensmann/GCalignR", build_vignettes = TRUE)To get started read the vignettes:
If you encounter bugs or if you have any suggestions for improvement, just contact meinolf.ottensmann[at]web.de
Also I´m happy to provide help if you can´t get it to work. Usually it is easy to solve small problems. However, in order to simplifiy this process please send a short describton of the problem along with the code you have been using as a script file (.R) together with a minimal example input file (.txt).