Chromatographic Data Analysis Toolset (original) (raw)

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.

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 0.7.3). http://doi.org/10.5281/zenodo.6944334