The following table collects information about free and open source software (FOSS) for spectroscopy. All information is taken from the respective websites and/or repositories. Some projects have been described in publications. If so, a link is provided, but the document may be behind a paywall. This blog post give some details about how we find interesting repositories.

Unless otherwise noted, the software mentioned here:

Stanstrup et al. have published a comprehensive paper describing the R packages suitable for use in metabolomics, which partially overlaps with the information here. The authors have also created a dynamic document with the same information and more. In addition, awesome-spectra is a page somewhat in the spirit of the work here, but apparently depends on authors to add their own material, and is missing some key entries (e.g. no NMR packages).

The CRAN Task View for Chemometrics & Computational Physics includes some R packages listed here as well as related software.

How Does One Choose a Package?

The projects listed here have been lightly vetted. If a project looks incomplete, or I can’t tell what it does, it’s not included! With that in mind, there are still many packages to consider. As a general guide, the excellent checklist provided by Lortie et al. is included here for your consideration.