论文信息 - Generation of molecular network from electron ionization mass spectrometry data by combining MzMine2 and MetGem software.

Generation of molecular network from electron ionization mass spectrometry data by combining MzMine2 and MetGem software.

Molecular networks (MN) allows to organize tandem mass spectrometry (MS/MS) data by spectral similarities. Cosine-score used as a metric to calculate the distance between two spectra is based on peak lists containing fragments and neutral losses from MS/MS spectra. Until now the workflow excluded the generation of molecular network from electron ionization (EI) MS data as no selection of the putative parent ion is achieved when performing classical gas chromatography (GC)-EI-MS analysis. In order to fill this gap, new functionalities on MetGem 1.2.2 software (https://github.com/metgem/metgem/releases ) have been implemented and results from a large EI-MS database and GC-EI-MS analysis will be exemplified.

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