MSeasy-package

MSeasy

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

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

MSeasy-package: Unsupervised and untargeted processing of Gas Chromatography-Mass Spectrometry (GC-MS) data

Description

Arguments

Details