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.
For more information see the package homepage.
The package can be installed with
install.packages("BiocManager")
BiocManager::install("MetaboAnnotation")Please help us improving and completing the package! Any type of contribution
welcome 👐 - including discussions, suggestions or actual code. Don't
be afraid - we're friendly
Please also check out the RforMassSpectrometry Contributions Guide.
We follow the RforMassSpectrometry Code of Conduct to maintain an inclusive and respectful community.
This package is licensed under the Artistic 2.0 license: 📄 https://opensource.org/license/Artistic-2.0
Documentation (manuals, vignettes) is licensed under CC BY-NC-SA 4.0: 📄 https://creativecommons.org/licenses/by-nc-sa/4.0/