tnaake/MetCirc: Navigating mass spectral similarity in high-resolution MS/MS metabolomics data metabolomics data

MetCirc comprises a workflow to interactively explore high-resolution MS/MS metabolomics data. MetCirc uses the Spectra object infrastructure defined in the package Spectra that stores MS/MS spectra. MetCirc offers functionality to calculate similarity between precursors based on the normalised dot product, neutral losses or user-defined functions and visualise similarities in a circular layout. Within the interactive framework the user can annotate MS/MS features based on their similarity to (known) related MS/MS features.

Getting started

Package details

AuthorThomas Naake <thomasnaake@googlemail.com>, Johannes Rainer <johannes.rainer@eurac.edu> and Emmanuel Gaquerel <emmanuel.gaquerel@ibmp-cnrs.unistra.fr>
Bioconductor views MassSpectrometry Metabolomics ShinyApps Visualization
MaintainerThomas Naake <thomasnaake@googlemail.com>
LicenseGPL (>= 3)
Version1.29.1
Package repositoryView on GitHub
Installation Install the latest version of this package by entering the following in R:
install.packages("remotes")
remotes::install_github("tnaake/MetCirc")
tnaake/MetCirc documentation built on Dec. 7, 2022, 7:42 a.m.