Dataset Information

Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment.

ABSTRACT: Molecular networking connects mass spectra of molecules based on the similarity of their fragmentation patterns. However, during ionization, molecules commonly form multiple ion species with different fragmentation behavior. As a result, the fragmentation spectra of these ion species often remain unconnected in tandem mass spectrometry-based molecular networks, leading to redundant and disconnected sub-networks of the same compound classes. To overcome this bottleneck, we develop Ion Identity Molecular Networking (IIMN) that integrates chromatographic peak shape correlation analysis into molecular networks to connect and collapse different ion species of the same molecule. The new feature relationships improve network connectivity for structurally related molecules, can be used to reveal unknown ion-ligand complexes, enhance annotation within molecular networks, and facilitate the expansion of spectral reference libraries. IIMN is integrated into various open source feature finding tools and the GNPS environment. Moreover, IIMN-based spectral libraries with a broad coverage of ion species are publicly available.

SUBMITTER: Schmid R

PROVIDER: S-EPMC8219731 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature

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Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment.

Schmid Robin R Petras Daniel D Nothias Louis-Félix LF Wang Mingxun M Aron Allegra T AT Jagels Annika A Tsugawa Hiroshi H Rainer Johannes J Garcia-Aloy Mar M Dührkop Kai K Korf Ansgar A Pluskal Tomáš T Kameník Zdeněk Z Jarmusch Alan K AK Caraballo-Rodríguez Andrés Mauricio AM Weldon Kelly C KC Nothias-Esposito Melissa M Aksenov Alexander A AA Bauermeister Anelize A Albarracin Orio Andrea A Grundmann Carlismari O CO Vargas Fernando F Koester Irina I Gauglitz Julia M JM Gentry Emily C EC Hövelmann Yannick Y Kalinina Svetlana A SA Pendergraft Matthew A MA Panitchpakdi Morgan M Tehan Richard R Le Gouellec Audrey A Aleti Gajender G Mannochio Russo Helena H Arndt Birgit B Hübner Florian F Hayen Heiko H Zhi Hui H Raffatellu Manuela M Prather Kimberly A KA Aluwihare Lihini I LI Böcker Sebastian S McPhail Kerry L KL Humpf Hans-Ulrich HU Karst Uwe U Dorrestein Pieter C PC

Nature communications 20210622 1

Molecular networking connects mass spectra of molecules based on the similarity of their fragmentation patterns. However, during ionization, molecules commonly form multiple ion species with different fragmentation behavior. As a result, the fragmentation spectra of these ion species often remain unconnected in tandem mass spectrometry-based molecular networks, leading to redundant and disconnected sub-networks of the same compound classes. To overcome this bottleneck, we develop Ion Identity Mo ...[more]

PMID: 34158495

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Dataset Information

Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment.

Publications

Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment.

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