Open access repository-scale propagated nearest neighbor suspect spectral library for untargeted metabolomics
Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
Dokumenter
- Fulltext
Forlagets udgivne version, 2,36 MB, PDF-dokument
Despite 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.
| Originalsprog | Engelsk |
|---|---|
| Artikelnummer | 8488 |
| Tidsskrift | Nature Communications |
| Vol/bind | 14 |
| Antal sider | 15 |
| ISSN | 2041-1723 |
| DOI | |
| Status | Udgivet - 2023 |
Bibliografisk note
Funding Information:
This research was supported in part by BBSRC-NSF award 2152526. This research was supported in part by National Institutes of Health awards R01 GM107550, U19 AG063744, U01AG061359, R03 CA211211, P41 GM103484, T32 HD123456. This research was supported in part by the National Institute of Aging’s Accelerating Medicines Partnership for AD (AMP-AD) and was supported by NIH grants 1R01AG069901-01A1, U01AG061357, as well as by the Alzheimer Gut Microbiome Project grant 1U19AG063744. This research was supported in part by federal award DE-SC0021340 subaward 1070261-436503. This research was supported in part by the Gordon and Betty Moore Foundation through grant GBMF7622. This research was supported in part by the Intramural Research Program of National Institute of Environmental Health Sciences of the National Institutes of Health (ZIC ES103363). WB acknowledges support by the University of Antwerp Research Fund. This research was supported in part by the National Center for Complementary and Integrative Health of the NIH under award number F32AT011475 to N.E.A. E.L.S. and T.K. acknowledge funding support from the Luxembourg National Research Fund (FNR) for project A18/BM/12341006. M.W. was partially supported by the US Department of Energy Joint Genome Institute operated under Contract No. DE-AC02-05CH11231. D.P. was supported by the Deutsche Forschungsgemeinschaft (DFG) through the CMFI Cluster of Excellence (EXC 2124). S.A.K. was supported by the Fund for Financing Science and Supporting Innovation under the Ministry of Innovative Development of the Republic of Uzbekistan. K.B.K. was supported by the National Research Foundation of Korea (NRF) grant funded by the Ministry of Science and ICT (NRF-2020R1C1C1004046). H.W.K. was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean Government (MSIT) (2018R1A5A2023127). H.M.-R. acknowledges the Brazilian National Council for Scientific and Technological Development (CNPq, #142014/2018-4) and the Brazilian Fulbright Commission for the scholarships provided. L.-F.N. has been supported by the French government, through the UCA Investments in the Future project managed by the National Research Agency (ANR) with the reference number ANR-15-IDEX-01. J.J.J.vd.H. was supported by an ASDI eScience grant from the Netherlands eScience Center (ASDI.2017.030). C.O.D. was supported by EMBL core funds. The Alzheimer’s disease metabolomics data was funded wholly or in part by the Alzheimer’s Gut Microbiome Project (AGMP) NIH grant U19AG063744 awarded to R.F.K.-D. at Duke University in partnership with a large number of academic institutions. More information about the project and the institutions involved can be found at https://alzheimergut.org/meet-the-team/ . J.E.D.I.
Publisher Copyright:
© 2023, The Author(s).
ID: 381157576