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Autor
Aksenov, Alexander A 1 Albarracin Orio, Andrea 1 Aleti, Gajender 1 Aluwihare, Lihini I 1 Arndt, Birgit 1 Aron, Allegra T 1 Bauermeister, Anelize 1 Böcker, Sebastian 1 Caraballo-Rodríguez, Andrés Mauricio 1 Dorrestein, Pieter C 1 Dührkop, Kai 1 Garcia-Aloy, Mar 1 Gauglitz, Julia M 1 Gentry, Emily C 1 Grundmann, Carlismari O 1 Hayen, Heiko 1 Humpf, Hans-Ulrich 1 Hövelmann, Yannick 1 Hübner, Florian 1 Jagels, Annika 1
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Pracoviště
CMFI Cluster of Excellence Interfacul... 1 Chair for Bioinformatics Friedrich Sc... 1 Chiba University UC San Diego Center ... 1 Collaborative Mass Spectrometry Innov... 1 Department of Biotechnology and Life ... 1 Department of Pharmaceutical Sciences... 1 Department of Psychiatry University o... 1 Division of Host Microbe Systems and ... 1 IRNASUS Universidad Católica de Córdo... 1 Institute for Biomedicine Eurac Resea... 1 Institute of Biomedical Sciences Univ... 1 Institute of Food Chemistry Universit... 1 Institute of Inorganic and Analytical... 1 Institute of Microbiology Czech Acade... 1 Institute of Organic Chemistry and Bi... 1 NuBBE Institute of Chemistry São Paul... 1 RIKEN Center for Integrative Medical ... 1 RIKEN Center for Sustainable Resource... 1 School of Pharmaceutical Sciences of ... 1 Scripps Institution of Oceanography U... 1
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Autor
Aksenov, Alexander A 1 Albarracin Orio, Andrea 1 Aleti, Gajender 1 Aluwihare, Lihini I 1 Arndt, Birgit 1 Aron, Allegra T 1 Bauermeister, Anelize 1 Böcker, Sebastian 1 Caraballo-Rodríguez, Andrés Mauricio 1 Dorrestein, Pieter C 1 Dührkop, Kai 1 Garcia-Aloy, Mar 1 Gauglitz, Julia M 1 Gentry, Emily C 1 Grundmann, Carlismari O 1 Hayen, Heiko 1 Humpf, Hans-Ulrich 1 Hövelmann, Yannick 1 Hübner, Florian 1 Jagels, Annika 1
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Pracoviště
CMFI Cluster of Excellence Interfacul... 1 Chair for Bioinformatics Friedrich Sc... 1 Chiba University UC San Diego Center ... 1 Collaborative Mass Spectrometry Innov... 1 Department of Biotechnology and Life ... 1 Department of Pharmaceutical Sciences... 1 Department of Psychiatry University o... 1 Division of Host Microbe Systems and ... 1 IRNASUS Universidad Católica de Córdo... 1 Institute for Biomedicine Eurac Resea... 1 Institute of Biomedical Sciences Univ... 1 Institute of Food Chemistry Universit... 1 Institute of Inorganic and Analytical... 1 Institute of Microbiology Czech Acade... 1 Institute of Organic Chemistry and Bi... 1 NuBBE Institute of Chemistry São Paul... 1 RIKEN Center for Integrative Medical ... 1 RIKEN Center for Sustainable Resource... 1 School of Pharmaceutical Sciences of ... 1 Scripps Institution of Oceanography U... 1
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- Schmid, Robin
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Petras, Daniel
Autor Petras, Daniel Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA Scripps Institution of Oceanography, University of California San Diego, La Jolla, CA, USA CMFI Cluster of Excellence, Interfaculty Institute of Microbiology and Medicine, University of Tübingen, Tübingen, Germany
- Nothias, Louis-Félix
- Wang, Mingxun
- Aron, Allegra T
- Jagels, Annika
- Tsugawa, Hiroshi
- Rainer, Johannes
- Garcia-Aloy, Mar
- Dührkop, Kai
Free Medical Journals od 2010
Nature Open Access od 2010-12-01
PubMed Central od 2012
Europe PubMed Central od 2012
ProQuest Central od 2010-01-01
Open Access Digital Library od 2015-01-01
Open Access Digital Library od 2015-01-01
Medline Complete (EBSCOhost) od 2012-11-01
Health & Medicine (ProQuest) od 2010-01-01
ROAD: Directory of Open Access Scholarly Resources od 2010
PubMed
34158495
DOI
10.1038/s41467-021-23953-9
Knihovny.cz E-zdroje
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.
- MeSH
- hmotnostní spektrometrie metody MeSH
- internet MeSH
- ionty chemie metabolismus MeSH
- metabolické sítě a dráhy * MeSH
- metabolomika metody MeSH
- molekulární struktura MeSH
- reprodukovatelnost výsledků MeSH
- software MeSH
- výpočetní biologie metody MeSH
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- časopisecké články MeSH
- práce podpořená grantem MeSH
- Research Support, N.I.H., Extramural MeSH
- Research Support, U.S. Gov't, Non-P.H.S. MeSH
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