CluMSID: Clustering of MS2 Spectra for Metabolite Identification

CluMSID is a tool that aids the identification of features in untargeted LC-MS/MS analysis by the use of MS2 spectra similarity and unsupervised statistical methods. It offers functions for a complete and customisable workflow from raw data to visualisations and is interfaceable with the xmcs family of preprocessing packages.

README.md CluMSID --- Clustering of MS^2^ Spectra for Metabolite Identification Clustering Mass Spectra from Low Resolution GC-EI-MS Data Using CluMSID Clustering Mass Spectra from Low Resolution LC-MS/MS Data Using CluMSID Clustering Spectra from High Resolution DI-MS/MS Data Using CluMSID Using CluMSID with a Publicly Available MetaboLights Data Set

Vignettes Man pages API and functions Files

Package details
Author	Tobias Depke [aut, cre], Raimo Franke [ctb], Mark Broenstrup [ths]
Bioconductor views	Clustering Metabolomics Preprocessing
Maintainer	Tobias Depke <tobias.depke@helmholtz-hzi.de>
License	MIT + file LICENSE
Version	1.6.0
URL	https://github.com/tdepke/CluMSID
Package repository	View on Bioconductor
Installation	Install the latest version of this package by entering the following in R: `if (!requireNamespace("BiocManager", quietly = TRUE)) install.packages("BiocManager") BiocManager::install("CluMSID")`