MSeasy: Preprocessing of Gas Chromatography-Mass Spectrometry (GC-MS) data
Version 5.3.3

Package for the detection of molecules in complex mixtures of compounds. It creates an initial_DATA matrix from several GC-MS analyses by collecting and assembling the information from chromatograms and mass spectra (MS.DataCreation), It can read several format (ASCII, CDF, mzML, mzXML or mzData).It tests for the best unsupervised clustering method to group similar mass spectra into molecules (MS.test.clust).It runs the optimal unsupervised clustering method on the initial_DATA matrix, identifies the optimal number of clusters, produces different files for facilitating the quality control and identification of putative molecules, and returns fingerprinting or profiling matrices (MS.clust).It converts output files from MS.clust for NIST mass spectral library search and ARISTO webtool search

Package details

AuthorElodie Courtois <courtoiselodie@gmail.com>, Yann Guitton <yann.guitton@gmail.com>, Florence Nicole <florence.nicole@univ-st-etienne.fr>
Date of publication2013-03-20 17:07:31
MaintainerYann GUITTON <yann.guitton@gmail.com>
LicenseGPL-2
Version5.3.3
URL http://sites.google.com/site/rpackagemseasy/
Package repositoryView on CRAN
Installation Install the latest version of this package by entering the following in R:
install.packages("MSeasy")

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MSeasy documentation built on May 30, 2017, 1:23 a.m.