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

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

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
http://sites.google.com/site/rpackagemseasy/

View on CRAN

Files

MSeasy
MSeasy/MD5
MSeasy/R
MSeasy/R/trans.ASCII.R MSeasy/R/SearchNIST.R MSeasy/R/MSeasyToMSP.R MSeasy/R/MSeasyToARISTO.R MSeasy/R/MS.test.clust.R
MSeasy/R/MS.DataCreation.R
MSeasy/R/MS.clust.R
MSeasy/NAMESPACE
MSeasy/man
MSeasy/man/trans.ASCII.Rd MSeasy/man/SearchNIST.Rd MSeasy/man/MSeasyToMSP.Rd MSeasy/man/MSeasyToARISTO.Rd MSeasy/man/MSeasy-package.Rd MSeasy/man/MS.test.clust.Rd MSeasy/man/MS.DataCreation.Rd MSeasy/man/MS.clust.Rd MSeasy/man/Data_testclust.Rd MSeasy/man/ASCII_TransASCII.Rd MSeasy/man/ASCII_MSDataCreation.Rd MSeasy/man/ASCII_MSclust.Rd MSeasy/man/Agilent_quantT_MSclust.Rd MSeasy/man/Agilent_quantF_MSclust.Rd MSeasy/man/Agilent_MSDataCreation.Rd
MSeasy/inst
MSeasy/inst/doc
MSeasy/inst/doc/Output_examples
MSeasy/inst/doc/Output_examples/output_peak21.txt
MSeasy/inst/doc/Output_examples/output_cluster21.txt
MSeasy/inst/doc/Output_examples/ForNIST.msp
MSeasy/inst/doc/MSeasy-manual.pdf
MSeasy/inst/doc/ASCII_TransASCII
MSeasy/inst/doc/ASCII_TransASCII/ASCII_2.txt
MSeasy/inst/doc/ASCII_TransASCII/ASCII_1.txt
MSeasy/inst/doc/ASCII_MSDataCreation
MSeasy/inst/doc/ASCII_MSDataCreation/ASCII_2.txt
MSeasy/inst/doc/ASCII_MSDataCreation/ASCII_1.txt
MSeasy/inst/doc/Agilent_MSDataCreation
MSeasy/inst/doc/Agilent_MSDataCreation/Agilent2.D
MSeasy/inst/doc/Agilent_MSDataCreation/Agilent2.D/rteres.txt
MSeasy/inst/doc/Agilent_MSDataCreation/Agilent1.D
MSeasy/inst/doc/Agilent_MSDataCreation/Agilent1.D/rteres.txt
MSeasy/inst/CITATION
MSeasy/DESCRIPTION
MSeasy/data
MSeasy/data/Data_testclust.rda
MSeasy/data/ASCII_MSclust.rda
MSeasy/data/Agilent_quantT_MSclust.rda
MSeasy/data/Agilent_quantF_MSclust.rda
MSeasy/ChangeLog

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