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


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Documentation for package ‘MSeasy’ version 5.3.3

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MSeasy-package Unsupervised and untargeted processing of Gas Chromatography-Mass Spectrometry (GC-MS) data
Agilent_MSDataCreation Demonstration folder for MS.DataCreation with option DataType=Agilent
Agilent_quantF_MSclust Demonstration dataset for MS.clust
Agilent_quantT_MSclust Demonstration dataset for MS.clust
ASCII_MSclust Demonstration dataset for MS.clust
ASCII_MSDataCreation Demonstration folder for MS.DataCreation with option DataType=ASCII
ASCII_TransASCII Demonstration folder for trans.ASCII
Data_testclust Demonstration dataset for MS.test.clust
MS.clust Mass spectra clustering and creation of a fingerprinting or profiling matrix
MS.DataCreation an initial data from GC-MS analyses by collecting and assembling the information from chromatograms and mass spectra
MS.test.clust Test for the best clustering method
MSeasy Unsupervised and untargeted processing of Gas Chromatography-Mass Spectrometry (GC-MS) data
MSeasyToARISTO Convert output files from the function MS.clust into compatible format for ARISTO websearch <URL: http://www.ionspectra.org/aristo/batchmode/>
MSeasyToMSP Convert output files from MS.clust into MSP format for NIST mass spectral library search
SearchNIST Identification of putative molecules using the NIST mass spectral library search tool
trans.ASCII Transform GC-MS data in ASCII format to suitable data for MS.DataCreation