Automatic Assignment of Molecular Ion Species to Elemental Formulas in Gas Chromatography/Methane Chemical Ionization Accurate Mass Spectrometry

Automatic Assignment of Molecular Ion Species to Elemental Formulas in Gas Chromatography/Methane Chemical Ionization Accurate Mass Spectrometry

Gas chromatography–mass spectrometry (GC-MS) usually employs hard electron ionization, leading to extensive fragmentations that are suitable to identify compounds based on library matches. However, such spectra are less useful to structurally characterize unknown compounds that are absent from libra...

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Bibliographic Details
Main Authors:	Shunyang Wang, Luis Valdiviez, Honglian Ye, Oliver Fiehn
Format:	Article
Language:	English
Published:	MDPI AG 2023-08-01
Series:	Metabolites
Subjects:	chemical ionization quadrupole time-of-flight compound identification
Online Access:	https://www.mdpi.com/2218-1989/13/8/962

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