MetaboAnnotation

This is the development version of MetaboAnnotation; for the stable release version, see MetaboAnnotation.

Utilities for Annotation of Metabolomics Data

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DOI: 10.18129/B9.bioc.MetaboAnnotation

Bioconductor version: Development (3.23)

High level functions to assist in annotation of (metabolomics) data sets. These include functions to perform simple tentative annotations based on mass matching but also functions to consider m/z and retention times for annotation of LC-MS features given that respective reference values are available. In addition, the function provides high-level functions to simplify matching of LC-MS/MS spectra against spectral libraries and objects and functionality to represent and manage such matched data.

Author: Michael Witting [aut] ORCID iD ORCID: 0000-0002-1462-4426 , Johannes Rainer [aut, cre] ORCID iD ORCID: 0000-0002-6977-7147 , Andrea Vicini [aut] ORCID iD ORCID: 0000-0001-9438-6909 , Carolin Huber [aut] ORCID iD ORCID: 0000-0002-9355-8948 , Philippine Louail [aut] ORCID iD ORCID: 0009-0007-5429-6846 , Nir Shachaf [ctb]

Maintainer: Johannes Rainer <Johannes.Rainer at eurac.edu>

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

Installation

To install this package, start R (version "4.6") and enter:


if (!require("BiocManager", quietly = TRUE))
 install.packages("BiocManager")
# The following initializes usage of Bioc devel
BiocManager::install(version='devel')
BiocManager::install("MetaboAnnotation")

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