GCalignR 
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 other software you need to get used to the input format which is shown in the illustration:
- Row 1: Sample names
- Row 2: Variable names
- Row 3-N: GC data
- Each block belongs to a sample as shown for sample A (green) and sample B (orange) above
Installing GCalignR:
The latest release v1.0.3 is on CRAN. Click
here for an overview
of past releases and a brief description of applied changes.
install.packages("GCalignR", dependencies = T)The developmental (currently identical to the CRAN release) is always available on GitHub
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)Get started with GCalignR
To get started read the vignettes:
browseVignettes("GCalignR")If you encounter bugs or if you have any suggestions for improvement (for instance on how to speed up the algorithm!), 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 simplify this process please send a short description of the problem along with the code you have been using as a script file (.R) together with a minimal example input file (.txt).