Open access repository-scale propagated nearest neighbor suspect spectral library for untargeted metabolomics

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversity of Antwerp-
Autor(es): dc.contributorUniversity of California San Diego-
Autor(es): dc.contributorCenter for Advanced Technologies-
Autor(es): dc.contributorUniversity of Copenhagen-
Autor(es): dc.contributorUniversity of Connecticut-
Autor(es): dc.contributorArome Science inc.-
Autor(es): dc.contributorThe Scripps Research Institute-
Autor(es): dc.contributorUniversity of British Columbia-
Autor(es): dc.contributorResearch Triangle Park-
Autor(es): dc.contributorDuke University School of Medicine-
Autor(es): dc.contributorDuke University-
Autor(es): dc.contributorSookmyung Women’s University-
Autor(es): dc.contributorDongguk University-
Autor(es): dc.contributorUniversity of Luxembourg-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorICN-
Autor(es): dc.contributorInterdisciplinary Institute for Artificial Intelligence (3iA) Côte d’Azur-
Autor(es): dc.contributorEuropean Bioinformatics Institute (EMBL-EBI)-
Autor(es): dc.contributorUniversity of Tuebingen-
Autor(es): dc.contributorUniversity of California Riverside-
Autor(es): dc.contributorWageningen University & Research-
Autor(es): dc.contributorKangwon National University-
Autor(es): dc.creatorBittremieux, Wout-
Autor(es): dc.creatorAvalon, Nicole E.-
Autor(es): dc.creatorThomas, Sydney P.-
Autor(es): dc.creatorKakhkhorov, Sarvar A.-
Autor(es): dc.creatorAksenov, Alexander A.-
Autor(es): dc.creatorGomes, Paulo Wender P.-
Autor(es): dc.creatorAceves, Christine M.-
Autor(es): dc.creatorCaraballo-Rodríguez, Andrés Mauricio-
Autor(es): dc.creatorGauglitz, Julia M.-
Autor(es): dc.creatorGerwick, William H.-
Autor(es): dc.creatorHuan, Tao-
Autor(es): dc.creatorJarmusch, Alan K.-
Autor(es): dc.creatorKaddurah-Daouk, Rima F.-
Autor(es): dc.creatorKang, Kyo Bin-
Autor(es): dc.creatorKim, Hyun Woo-
Autor(es): dc.creatorKondić, Todor-
Autor(es): dc.creatorMannochio-Russo, Helena-
Autor(es): dc.creatorMeehan, Michael J.-
Autor(es): dc.creatorMelnik, Alexey V.-
Autor(es): dc.creatorNothias, Louis-Felix-
Autor(es): dc.creatorO’Donovan, Claire-
Autor(es): dc.creatorPanitchpakdi, Morgan-
Autor(es): dc.creatorPetras, Daniel-
Autor(es): dc.creatorSchmid, Robin-
Autor(es): dc.creatorSchymanski, Emma L.-
Autor(es): dc.creatorvan der Hooft, Justin J. J.-
Autor(es): dc.creatorWeldon, Kelly C.-
Autor(es): dc.creatorYang, Heejung-
Autor(es): dc.creatorXing, Shipei-
Autor(es): dc.creatorZemlin, Jasmine-
Autor(es): dc.creatorWang, Mingxun-
Autor(es): dc.creatorDorrestein, Pieter C.-
Data de aceite: dc.date.accessioned2025-08-21T22:58:19Z-
Data de disponibilização: dc.date.available2025-08-21T22:58:19Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2023-11-30-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1038/s41467-023-44035-y-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/301102-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/301102-
Descrição: dc.descriptionDespite 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.-
Descrição: dc.descriptionFulbright Association-
Descrição: dc.descriptionNational Institutes of Health-
Descrição: dc.descriptionNational Research Foundation of Korea-
Descrição: dc.descriptionBiotechnology and Biological Sciences Research Council-
Descrição: dc.descriptionFonds National de la Recherche Luxembourg-
Descrição: dc.descriptionAgence Nationale de la Recherche-
Descrição: dc.descriptionU.S. Department of Energy-
Descrição: dc.descriptionDeutsche Forschungsgemeinschaft-
Descrição: dc.descriptionGordon and Betty Moore Foundation-
Descrição: dc.descriptionDepartment of Computer Science University of Antwerp-
Descrição: dc.descriptionScripps Institution of Oceanography University of California San Diego, La Jolla-
Descrição: dc.descriptionSkaggs School of Pharmacy and Pharmaceutical Sciences University of California San Diego, La Jolla-
Descrição: dc.descriptionCollaborative Mass Spectrometry Innovation Center University of California San Diego, La Jolla-
Descrição: dc.descriptionLaboratory of Physical and Chemical Methods of Research Center for Advanced Technologies-
Descrição: dc.descriptionDepartment of Food Science Faculty of Science University of Copenhagen, Rolighedsvej 26-
Descrição: dc.descriptionDepartment of Chemistry University of Connecticut-
Descrição: dc.descriptionArome Science inc.-
Descrição: dc.descriptionDepartment of Immunology and Microbiology The Scripps Research Institute, La Jolla-
Descrição: dc.descriptionDepartment of Chemistry University of British Columbia-
Descrição: dc.descriptionImmunity Inflammation and Disease Laboratory Division of Intramural Research National Institute of Environmental Health Sciences National Institutes of Health Research Triangle Park-
Descrição: dc.descriptionDepartment of Psychiatry and Behavioral Sciences Duke University School of Medicine-
Descrição: dc.descriptionDepartment of Medicine Duke University-
Descrição: dc.descriptionDuke Institute of Brain Sciences Duke University-
Descrição: dc.descriptionCollege of Pharmacy and Research Institute of Pharmaceutical Sciences Sookmyung Women’s University-
Descrição: dc.descriptionCollege of Pharmacy and Integrated Research Institute for Drug Development Dongguk University-
Descrição: dc.descriptionLuxembourg Centre for Systems Biomedicine University of Luxembourg-
Descrição: dc.descriptionDepartment of Biochemistry and Organic Chemistry Institute of Chemistry São Paulo State University-
Descrição: dc.descriptionUniversité Côte d’Azur CNRS ICN-
Descrição: dc.descriptionInterdisciplinary Institute for Artificial Intelligence (3iA) Côte d’Azur-
Descrição: dc.descriptionEuropean Molecular Biology Laboratory European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Cambridge-
Descrição: dc.descriptionInterfaculty Institute of Microbiology and Infection Medicine University of Tuebingen-
Descrição: dc.descriptionDepartment of Biochemistry University of California Riverside-
Descrição: dc.descriptionBioinformatics Group Wageningen University & Research-
Descrição: dc.descriptionLaboratory of Natural Products Chemistry College of Pharmacy Kangwon National University-
Descrição: dc.descriptionDepartment of Computer Science and Engineering University of California Riverside-
Descrição: dc.descriptionDepartment of Biochemistry and Organic Chemistry Institute of Chemistry São Paulo State University-
Descrição: dc.descriptionNational Institutes of Health: 1R01AG069901-01A1-
Descrição: dc.descriptionNational Research Foundation of Korea: 2018R1A5A2023127-
Descrição: dc.descriptionBiotechnology and Biological Sciences Research Council: 2152526-
Descrição: dc.descriptionFonds National de la Recherche Luxembourg: A18/BM/12341006-
Descrição: dc.descriptionAgence Nationale de la Recherche: ANR-15-IDEX-01-
Descrição: dc.descriptionU.S. Department of Energy: DE-AC02-05CH11231-
Descrição: dc.descriptionDeutsche Forschungsgemeinschaft: EXC 2124-
Descrição: dc.descriptionNational Institutes of Health: F32AT011475-
Descrição: dc.descriptionGordon and Betty Moore Foundation: GBMF7622-
Descrição: dc.descriptionNational Research Foundation of Korea: NRF-2020R1C1C1004046-
Descrição: dc.descriptionNational Institutes of Health: P41 GM103484-
Descrição: dc.descriptionNational Institutes of Health: R03 CA211211-
Descrição: dc.descriptionNational Institutes of Health: U01AG061357-
Descrição: dc.descriptionNational Institutes of Health: U01AG061359-
Descrição: dc.descriptionNational Institutes of Health: U19 AG063744-
Descrição: dc.descriptionNational Institutes of Health: U19AG063744-
Descrição: dc.descriptionNational Institutes of Health: ZIC ES103363-
Idioma: dc.languageen-
Relação: dc.relationNature Communications-
???dc.source???: dc.sourceScopus-
Título: dc.titleOpen access repository-scale propagated nearest neighbor suspect spectral library for untargeted metabolomics-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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