rformassspectrometry/CompoundDb: Creating and Using (Chemical) Compound Annotation Databases

CompoundDb provides functionality to create and use (chemical) compound annotation databases from a variety of different sources such as LipidMaps, HMDB, ChEBI or MassBank. The database format allows to store in addition MS/MS spectra along with compound information. The package provides also a backend for Bioconductor's Spectra package and allows thus to match experimetal MS/MS spectra against MS/MS spectra in the database. Databases can be stored in SQLite format and are thus portable.

Getting started

Package details

Bioconductor views Annotation MassSpectrometry Metabolomics
URL https://github.com/RforMassSpectrometry/CompoundDb
Package repositoryView on GitHub
Installation Install the latest version of this package by entering the following in R:
rformassspectrometry/CompoundDb documentation built on May 31, 2024, 11:02 p.m.