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Introduction

"cliqueMS" annotates processed LC/MZ data. This R package obtains annotation for isotopes, ion adducts and fragmentation adducts. The adducts list can be supplied by the user or either use one of the package's lists.

Installation

Installation has been tested on Linux, Windows and macOS.

You can install "cliqueMS" from github with:

# install.packages("devtools")
devtools::install_github("osenan/cliqueMS")

Also, you can install it from CRAN with:

install.packages("cliqueMS")

Usage and examples

For a tutorial on "cliqueMS" please check the vignette:

browseVignettes("cliqueMS")

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Version

Install

install.packages('cliqueMS')

Monthly Downloads

1

Version

0.3.1

License

GPL (>= 2)

Issues

Pull Requests

Stars

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Maintainer

Oriol Senan Campos

Last Published

April 25th, 2019

Functions in cliqueMS (0.3.1)

cliqueMS

'cliqueMS' annotates isotopes and adducts in m/z data
createanClique

'createanClique' generic function to create an object of class 'anClique'.
anClique

'anClique-class' for annotating isotopes and adducts
createanClique.xcmsSet

'createanClique.xcmsSet' produces an object of class 'anClique'.
createanClique.XCMSnExp

'createanClique.XCMSnExp' produces an object of class 'anClique'.
ex.cliqueGroups

Example m/z processed data
getIsotopes

Annotate isotopes
positive.adinfo

Default list of positive charged adducts
negative.adinfo

Default list of negative charged adducts
createNetwork.XCMSnExp

Function to create a similarity network from 'XCMSnExp' processed m/z data
createNetwork.xcmsSet

Function to create a similarity network from 'xcmsSet' processed m/z data
createNetwork

Generic function to create a similarity network from processed m/z data
computeCliques

Computes clique groups from a similarity network
getAnnotation

Annotate adducts and fragments
getCliques

Compute clique groups from processed m/z data