MSeasy-package: Unsupervised and untargeted processing of Gas...

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

Description

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 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

Details

Package:	MSeasy
Type:	Package
Version:	5.3.2
Date:	2012-08-17
License:	GPL-2
LazyLoad:	yes

Author(s)

Elodie Courtois, Yann Guitton, Florence Nicole Maintainer: Yann Guitton <[e-mail]>

MSeasy documentation built on May 2, 2019, 10:02 a.m.