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A resource to empirically establish drug exposure records directly from untargeted metabolomics data.

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Title:	A resource to empirically establish drug exposure records directly from untargeted metabolomics data.
Authors:	Zhao HN; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA., Kvitne KE; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA.; Department of Pharmacy, University of Oslo, Oslo, Norway., Brungs C; Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Prague, Czechia.; Department of Pharmaceutical Sciences, University of Vienna, Vienna, Austria., Mohan S; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA., Charron-Lamoureux V; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA., Bittremieux W; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA.; Department of Computer Science, University of Antwerp, Antwerp, Belgium., Tang R; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA., Schmid R; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA.; Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Prague, Czechia., Lamichhane S; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA.; Institute of Biomedicine and Turku Bioscience Centre, University of Turku and Åbo Akademi University, Tykistönkatu 6A, 20520, Turku, Finland., Xing S; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA., El Abiead Y; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA., Andalibi MS; Department of Neurosciences, University of California San Diego, La Jolla, CA, USA.; Department of Psychiatry, University of California San Diego, La Jolla, CA, USA.; HIV Neurobehavioral Research Program, University of California San Diego, La Jolla, CA, USA., Mannochio-Russo H; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA., Ambre M; Department of Pediatrics, University of California San Diego, La Jolla, CA, USA., Avalon NE; Scripps Institution of Oceanography, University of California San Diego, La Jolla, CA, USA., Bryant M; Department of Pediatrics, University of California San Diego, La Jolla, CA, USA., Burnett LA; Department of Obstetrics, Gynecology and Reproductive Sciences, University of California San Diego, La Jolla, CA, USA., Caraballo-Rodríguez AM; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA., Maya MC; Department of Pediatrics, University of California San Diego, La Jolla, CA, USA., Chin L; Department of Bioengineering, University of California San Diego, La Jolla, California, USA., Corominas L; Catalan Institute for Water Research (ICRA-CERCA), Girona, Spain., Ellis RJ; Department of Neurosciences, University of California San Diego, La Jolla, CA, USA.; Department of Psychiatry, University of California San Diego, La Jolla, CA, USA., Franklin D; Department of Psychiatry, University of California San Diego, La Jolla, CA, USA., Girod S; Department of Biological Sciences, University of Alberta, Edmonton, AB, Canada., Gomes PWP; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA.; Faculty of Chemistry, Federal University of Pará, Belém, PA, Brazil., Hansen L; Department of Pediatrics, University of California San Diego, La Jolla, CA, USA., Heaton RK; Department of Psychiatry, University of California San Diego, La Jolla, CA, USA., Iudicello JE; Department of Psychiatry, University of California San Diego, La Jolla, CA, USA., Jarmusch AK; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA.; Immunity, Inflammation, and Disease Laboratory, Division of Intramural Research, National Institute of Environmental Health Sciences, National Institutes of Health, Research Triangle Park, Bethesda, NC, USA., Khatib L; Department of Neurosciences, University of California San Diego, La Jolla, CA, USA., Letendre S; HIV Neurobehavioral Research Program, University of California San Diego, La Jolla, CA, USA.; Department of Medicine, University of California San Diego, La Jolla, CA, USA., Magyari S; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA.; Institute of Microbiology, Eidgenössische Technische Hochschule (ETH) Zürich, Zürich, Switzerland., McDonald D; Department of Pediatrics, University of California San Diego, La Jolla, CA, USA., Mohanty I; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA., Cumsille A; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA.; Department of Plant Pathology, University of Wisconsin-Madison, Madison, WI, USA., Moore DJ; Department of Psychiatry, University of California San Diego, La Jolla, CA, USA.; HIV Neurobehavioral Research Program, University of California San Diego, La Jolla, CA, USA., Rajkumar P; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA., Ross DH; Department of Medicinal Chemistry, University of Washington, Seattle, WA, USA.; Biological Sciences Division, Pacific Northwest National Laboratory, Richland, WA, USA., Sapre H; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA., Shahneh MRZ; Department of Computer Science and Engineering, University of California Riverside, Riverside, CA, USA., Gil-Solsona R; Department of Environmental Chemistry, Institute of Environmental Assessment and Water Research (IDAEA), Spanish Council of Scientific Research (CSIC), Barcelona, Spain., Thomas SP; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA., Tribelhorn C; Department of Pediatrics, University of California San Diego, La Jolla, CA, USA., Tubb HM; Department of Pediatrics, University of California San Diego, La Jolla, CA, USA., Walker C; Department of Pediatrics, University of California San Diego, La Jolla, CA, USA., Wang CX; Department of Psychiatry, University of California San Diego, La Jolla, CA, USA.; HIV Neurobehavioral Research Program, University of California San Diego, La Jolla, CA, USA., Zemlin J; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA.; Center for Microbiome Innovation, University of California San Diego, La Jolla, CA, USA., Zuffa S; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA., Wishart DS; Department of Biological Sciences, University of Alberta, Edmonton, AB, Canada.; Department of Computing Science, University of Alberta, Edmonton, AB, Canada., Gago-Ferrero P; Department of Environmental Chemistry, Institute of Environmental Assessment and Water Research (IDAEA), Spanish Council of Scientific Research (CSIC), Barcelona, Spain., Kaddurah-Daouk R; Department of Psychiatry and Behavioral Sciences, Duke University, Durham, NC, USA.; Duke Institute of Brain Sciences, Duke University, Durham, NC, USA.; Department of Medicine, Duke University, Durham, NC, USA., Wang M; Department of Computer Science and Engineering, University of California Riverside, Riverside, CA, USA., Raffatellu M; Department of Pediatrics, University of California San Diego, La Jolla, CA, USA.; Center for Microbiome Innovation, University of California San Diego, La Jolla, CA, USA.; Chiba University, UC San Diego Center for Mucosal Immunology, Allergy and Vaccines (CU-UCSD cMAV), La Jolla, CA, USA., Zengler K; Department of Pediatrics, University of California San Diego, La Jolla, CA, USA.; Department of Bioengineering, University of California San Diego, La Jolla, California, USA.; Center for Microbiome Innovation, University of California San Diego, La Jolla, CA, USA.; Program in Materials Science and Engineering, University of California San Diego, La Jolla, CA, USA., Pluskal T; Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Prague, Czechia., Xu L; Department of Medicinal Chemistry, University of Washington, Seattle, WA, USA., Knight R; Department of Pediatrics, University of California San Diego, La Jolla, CA, USA.; Center for Microbiome Innovation, University of California San Diego, La Jolla, CA, USA.; Department of Computer Science and Engineering, University of California San Diego, La Jolla, CA, USA.; Shu Chien-Gene Lay Department of Bioengineering, University of California San Diego, La Jolla, CA, USA.; Halıcıoğlu Data Science Institute, University of California San Diego, La Jolla, CA, USA., Tsunoda SM; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA., Dorrestein PC; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, CA, USA. pdorrestein@health.ucsd.edu.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA. pdorrestein@health.ucsd.edu.; Center for Microbiome Innovation, University of California San Diego, La Jolla, CA, USA. pdorrestein@health.ucsd.edu.
Source:	Nature communications [Nat Commun] 2025 Dec 09; Vol. 16 (1), pp. 10600. Date of Electronic Publication: 2025 Dec 09.
Publication Type:	Journal Article
Journal Info:	Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101528555 Publication Model: Electronic Cited Medium: Internet ISSN: 2041-1723 (Electronic) Linking ISSN: 20411723 NLM ISO Abbreviation: Nat Commun Subsets: MEDLINE
Database:	MEDLINE Ultimate
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Description
ISSN:	2041-1723
DOI:	10.1038/s41467-025-65993-5