Readme.md

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

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

One of the main problems in MS/MS metabolomics is the rapid dereplication of previously characterized metabolites across a range of biological samples and the structural prediction of unknowns from MS/MS data. MetCirc aims to faciliate these steps by offering functionalities to display, (interactively) explore similarities and annotate features of MS/MS metabolomics data. The R package is especially designed to improve the interactive exploration of metabolomics data obtained from cross-species/cross-tissues comparative experiments. Notably, MetCirc includes functions to calculate the similarity between individual MS/MS spectra based on a normalised dot product calculation taking into account shared fragments or main neutral losses.

To install MetCircfrom this GitHub page enter:

library(devtools)

install_github(repo = "PlantDefenseMetabolism/MetCirc")

MetCirc is also available via the Bioconductor framework. To install MetCirc from Bioconductor enter:

source("https://bioconductor.org/biocLite.R")

biocLite("MetCirc")

PlantDefenseMetabolism/MetCirc documentation built on May 8, 2019, 2:52 p.m.