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Updated: Jan 20, 2026

Sample Preparation for Probe Electrospray Ionization Mass Spectrometry
Published on: February 19, 2020
Generation of a Molecular Network from Electron Ionization Mass Spectrometry Data by Combining MZmine2 and MetGem
Nicolas Elie1, Cyrille Santerre1,2, David Touboul1
1Institut de Chimie des Substances Naturelles , CNRS UPR2301, Université Paris-Sud, Université Paris-Saclay, Avenue de la Terrasse , 91190 Gif-sur-Yvette , France.
Abstract:
Molecular networking (MN) allows one 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 the 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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