Open access repository-scale propagated nearest neighbor suspect spectral library for untargeted metabolomics
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Published:2023-12-20
Issue:1
Volume:14
Page:
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ISSN:2041-1723
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Container-title:Nature Communications
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language:en
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Short-container-title:Nat Commun
Author:
Bittremieux WoutORCID, Avalon Nicole E.ORCID, Thomas Sydney P., Kakhkhorov Sarvar A.ORCID, Aksenov Alexander A., Gomes Paulo Wender P.ORCID, Aceves Christine M., Caraballo-Rodríguez Andrés Mauricio, Gauglitz Julia M., Gerwick William H.ORCID, Huan TaoORCID, Jarmusch Alan K.ORCID, Kaddurah-Daouk Rima F., Kang Kyo BinORCID, Kim Hyun WooORCID, Kondić TodorORCID, Mannochio-Russo HelenaORCID, Meehan Michael J., Melnik Alexey V., Nothias Louis-Felix, O’Donovan Claire, Panitchpakdi Morgan, Petras DanielORCID, Schmid RobinORCID, Schymanski Emma L.ORCID, van der Hooft Justin J. J.ORCID, Weldon Kelly C., Yang HeejungORCID, Xing Shipei, Zemlin Jasmine, Wang Mingxun, Dorrestein Pieter C.ORCID
Abstract
AbstractDespite the increasing availability of tandem mass spectrometry (MS/MS) community spectral libraries for untargeted metabolomics over the past decade, the majority of acquired MS/MS spectra remain uninterpreted. To further aid in interpreting unannotated spectra, we created a nearest neighbor suspect spectral library, consisting of 87,916 annotated MS/MS spectra derived from hundreds of millions of MS/MS spectra originating from published untargeted metabolomics experiments. Entries in this library, or “suspects,” were derived from unannotated spectra that could be linked in a molecular network to an annotated spectrum. Annotations were propagated to unknowns based on structural relationships to reference molecules using MS/MS-based spectrum alignment. We demonstrate the broad relevance of the nearest neighbor suspect spectral library through representative examples of propagation-based annotation of acylcarnitines, bacterial and plant natural products, and drug metabolism. Our results also highlight how the library can help to better understand an Alzheimer’s brain phenotype. The nearest neighbor suspect spectral library is openly available for download or for data analysis through the GNPS platform to help investigators hypothesize candidate structures for unknown MS/MS spectra in untargeted metabolomics data.
Publisher
Springer Science and Business Media LLC
Subject
General Physics and Astronomy,General Biochemistry, Genetics and Molecular Biology,General Chemistry,Multidisciplinary
Reference63 articles.
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