jameshwade / chromatographr

Toolset for the reproducible analysis of chromatography data in R (HPLC-DAD/UV, GC-FID).

chromatographR

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")

However, it's recommended to install the latest development version of chromatographR from GitHub using the devtools package:

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

or from R Universe:

install.packages("chromatographR", repos="https://ethanbass.r-universe.dev/", type="source")

Usage

Importing data

chromatographR can import a variety of vendor formats, including 'Agilent ChemStation' and 'MassHunter' files. This is accomplished using parsers from my 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 are always 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've 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.

(Note: Please post questions about file conversions to the chromConverter page).

Citation:

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

Bass, E. (2023). chromatographR: Chromatographic Data Analysis Toolset (version 0.7.1). http://doi.org/10.5281/zenodo.6944334