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Overview

chromatographR is a package for the reproducible analysis of HPLC-DAD chromatographic data in R. It can also be used to analyze other “simple” chromatographic data like GC-FID, HPLC-UV, or HPLC-FD.

Installation

chromatographR can now be installed from CRAN:

install.packages("chromatographR")

You can also install the latest development version of chromatographR from GitHub using the devtools package:

install.packages("devtools")
devtools::install_github("https://github.com/ethanbass/chromatographR/")

To build the vignette, include the argument build_vignettes=TRUE.

Usage

Importing data

chromatographR can now import a variety of binary formats, including ‘ChemStation’ and ‘MassHunter’ files. This is accomplished using third-party parsers, such as Aston or Entab, wrapped by the chromConverter package. See the chromConverter page for a detailed list of supported formats. Alternatively, chromatographR can also be used with regular csv files.

Analysis

Please see the vignette included with the package for details on the application of chromatographR for the analysis of HPLC data. A second vignette with a suggested workflow for the analysis of GC-FID data will be forthcoming soon.

Contributing

Contributions to the package are very welcome. Please get in touch (preferable by opening a GitHub issue) to discuss any suggestions or to file a bug report. Some good reasons to file an issue:

  • You found an actual bug.
  • You’re getting a cryptic error message that you don’t understand.
  • You have a file format you’d like to read that isn’t currently supported by chromatographR. (If you do this, please make sure to include a link to an example file!)
  • You have a new feature you’d like to see implemented.

Also see the contributing.md page for more details.

Citation:

If you use chromatographR in published work, please cite it as follows:

Bass, E. (2022). chromatographR: chromatographic data analysis toolset (version 0.4.4). http://doi.org/10.5281/zenodo.6944334