DOI: 10.18129/B9.bioc.CompoundDb    

This package is for version 3.15 of Bioconductor; for the stable, up-to-date release version, see CompoundDb.

Creating and Using (Chemical) Compound Annotation Databases

Bioconductor version: 3.15

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.

Author: Jan Stanstrup [aut] , Johannes Rainer [aut, cre] , Josep M. Badia [ctb] , Roger Gine [aut] , Andrea Vicini [aut]

Maintainer: Johannes Rainer <johannes.rainer at>

Citation (from within R, enter citation("CompoundDb")):


To install this package, start R (version "4.2") and enter:

if (!require("BiocManager", quietly = TRUE))


For older versions of R, please refer to the appropriate Bioconductor release.


To view documentation for the version of this package installed in your system, start R and enter:



HTML R Script Creating CompoundDb annotation resources
HTML R Script Usage of Annotation Resources with the CompoundDb Package
PDF   Reference Manual
Text   NEWS


biocViews Annotation, MassSpectrometry, Metabolomics, Software
Version 1.0.2
In Bioconductor since BioC 3.15 (R-4.2) (0.5 years)
License Artistic-2.0
Depends R (>= 4.1), methods, AnnotationFilter, S4Vectors
Imports BiocGenerics, ChemmineR, tibble, jsonlite, dplyr, DBI, dbplyr, RSQLite, Biobase, ProtGenerics, xml2, IRanges, Spectra(>= 1.5.17), MsCoreUtils, MetaboCoreUtils
Suggests knitr, rmarkdown, testthat, BiocStyle(>= 2.5.19)
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