A quick overview on metabolomic resources


Siobhon Egan


July 13, 2022

Until I expand on this section I will keep list of links and resources relating to NMR and MS on the one page.

🔗 General resources

Databases and R tools

Blog posts

Multi-omic analysis in R


R Packages and tools

Blog posts & Misc. links

Mass sppec

R Packages and tools

  • xcms R package. Framework for processing and visualization of chromatographically separated and single-spectra mass spectral data. Imports from AIA/ANDI NetCDF, mzXML, mzData and mzML files. Preprocesses data for high-throughput, untargeted analyte profiling. Vignette
  • MSnbase - an R/Bioconductor package that provides infrastructure for plotting, manipulation and processing mass spectrometry and proteomics data.
  • rformassspectrometry -The aim of the RforMassSpectrometry initiative is to provide efficient, thoroughly documented, tested and flexible R software for the analysis and interpretation of high throughput mass spectrometry assays, including proteomics and metabolomics experiments. The project formalises the longtime collaborative development efforts of its core members under the RforMassSpectrometry organisation to facilitate dissemination and accessibility of their work.