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
Keywords for this software
References in zbMATH (referenced in 1 article )
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- Kim, Seongho; Ouyang, Ming; Jeong, Jaesik; Shen, Changyu; Zhang, Xiang: A new method of peak detection for analysis of comprehensive two-dimensional gas chromatography mass spectrometry data (2014)