Enhancing untargeted metabolomics using metadata-based source annotation.

Autor:	Gauglitz JM; 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., West KA; 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., Williams CL; Beckman Center for Conservation Research, San Diego Zoo Wildlife Alliance, Escondido, CA, USA., Weldon KC; 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, Joan and Irwin Jacobs School of Engineering, University of California San Diego, La Jolla, CA, USA., Panitchpakdi M; 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., Di Ottavio F; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, CA, USA., Aceves CM; 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., Brown E; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA.; Division of Biological Sciences, University of California San Diego, La Jolla, CA, USA., Sikora NC; 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., 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., Martino C; Center for Microbiome Innovation, Joan and Irwin Jacobs School of Engineering, University of California San Diego, La Jolla, CA, USA.; Department of Pediatrics, School of Medicine, University of California San Diego, La Jolla, CA, USA.; Bioinformatics and Systems Biology Program, University of California San Diego, La Jolla, CA, USA., Tripathi A; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA.; Division of Biological Sciences, University of California San Diego, La Jolla, CA, USA.; Department of Pediatrics, School of Medicine, University of California San Diego, La Jolla, CA, USA., Meehan MJ; 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., Dorrestein K; 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., Shaffer JP; Department of Pediatrics, School of Medicine, University of California San Diego, La Jolla, CA, USA., Coras R; Division of Rheumatology, Allergy & Immunology, Department of Medicine, University of California San Diego, La Jolla, CA, USA., Vargas F; 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.; Division of Biological Sciences, University of California San Diego, La Jolla, CA, USA., Goldasich LD; Department of Pediatrics, School of Medicine, University of California San Diego, La Jolla, CA, USA., Schwartz T; Department of Pediatrics, School of Medicine, University of California San Diego, La Jolla, CA, USA., Bryant M; Department of Pediatrics, School of Medicine, University of California San Diego, La Jolla, CA, USA., Humphrey G; Department of Pediatrics, School of Medicine, University of California San Diego, La Jolla, CA, USA., Johnson AJ; Division of Epidemiology and Community Health, School of Public Health, University of Minnesota, Minneapolis, MN, USA., Spengler K; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, CA, USA., Belda-Ferre P; Center for Microbiome Innovation, Joan and Irwin Jacobs School of Engineering, University of California San Diego, La Jolla, CA, USA.; Department of Pediatrics, School of Medicine, University of California San Diego, La Jolla, CA, USA., Diaz E; Department of Pediatrics, School of Medicine, University of California San Diego, La Jolla, CA, USA., McDonald D; Department of Pediatrics, School of Medicine, University of California San Diego, La Jolla, CA, USA., Zhu Q; Department of Pediatrics, School of Medicine, University of California San Diego, La Jolla, CA, USA., Elijah EO; 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., Wang M; 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., Marotz C; Department of Pediatrics, School of Medicine, University of California San Diego, La Jolla, CA, USA., Sprecher KE; Department of Integrative Physiology, University of Colorado Boulder, Boulder, CO, USA.; Department of Population Health Sciences, University of Wisconsin-Madison, Madison, WI, USA., Vargas-Robles D; Servicio Autónomo Centro Amazónico de Investigación y Control de Enfermedades Tropicales Simón Bolívar, Puerto Ayacucho, Amazonas, Venezuela., Withrow D; Department of Integrative Physiology, University of Colorado Boulder, Boulder, CO, USA., Ackermann G; Department of Pediatrics, School of Medicine, University of California San Diego, La Jolla, CA, USA., Herrera L; Department of Pediatrics, Billings Clinic, Billings, MT, USA., Bradford BJ; Department of Animal Science, Michigan State University, East Lansing, MI, USA., Marques LMM; Department of Pharmacology, Ribeirão Preto Medicinal School, Center of Research in Inflammatory Diseases, University of São Paulo, Ribeirão Preto, Sao Paolo, Brazil., Amaral JG; Multidisciplinary Health Institute, Federal University of Bahia, Vitória da Conquista, Bahia, Brazil., Silva RM; NPPNS, Department of Biomolecular Sciences, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Ribeirão Preto, Sao Paolo, Brazil., Veras FP; Department of Pharmacology, Ribeirão Preto Medicinal School, Center of Research in Inflammatory Diseases, University of São Paulo, Ribeirão Preto, Sao Paolo, Brazil., Cunha TM; Department of Pharmacology, Ribeirão Preto Medicinal School, Center of Research in Inflammatory Diseases, University of São Paulo, Ribeirão Preto, Sao Paolo, Brazil., Oliveira RDR; Department of Internal Medicine, Ribeirão Preto Medical School, Center of Research in Inflammatory Diseases, University of São Paulo, Ribeirão Preto, Sao Paolo, Brazil., Louzada-Junior P; Department of Internal Medicine, Ribeirão Preto Medical School, Center of Research in Inflammatory Diseases, University of São Paulo, Ribeirão Preto, Sao Paolo, Brazil., Mills RH; 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 Pediatrics, School of Medicine, University of California San Diego, La Jolla, CA, USA.; Department of Pharmacology, University of California San Diego, La Jolla, CA, USA., Piotrowski PK; Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, USA., Servetas SL; Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, USA., Da Silva SM; Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, USA., Jones CM; Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, USA., Lin NJ; Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, USA., Lippa KA; Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, USA., Jackson SA; Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, USA., Daouk RK; Department of Psychiatry and Behavioral Sciences, Duke University School of Medicine, Durham, Durham, NC, USA.; Department of Medicine, Duke University, Durham, NC, USA.; Duke Institute of Brain Sciences, Duke University, Durham, NC, USA., Galasko D; Department of Neurosciences, University of California San Diego, La Jolla, CA, USA., Dulai PS; Division of Gastroenterology, Department of Medicine, University of California San Diego, La Jolla, CA, USA., Kalashnikova TI; Department of Molecular Medicine, The Scripps Research Institute, La Jolla, CA, USA., Wittenberg C; Department of Molecular Medicine, The Scripps Research Institute, La Jolla, CA, USA., Terkeltaub R; Division of Rheumatology, Allergy & Immunology, Department of Medicine, University of California San Diego, La Jolla, CA, USA.; San Diego VA Healthcare System, San Diego, CA, USA., Doty MM; Department of Pediatrics, School of Medicine, University of California San Diego, La Jolla, CA, USA.; Division of Neonatology, Department of Pediatrics, Kapi'olani Medical Center for Women and Children, John A. Burns School of Medicine, Honolulu, Hawaii, USA., Kim JH; Division of Neonatology, Perinatal Institute, Department of Pediatrics, Cincinnati Children's Hospital Medical Center, University of Cincinnati College of Medicine, Cincinnati, OH, USA., Rhee KE; Department of Pediatrics, School of Medicine, University of California San Diego, La Jolla, CA, USA., Beauchamp-Walters J; Division of Pediatric Hospital Medicine, Department of Pediatrics, University of California San Diego, La Jolla, CA, USA., Wright KP Jr; Department of Integrative Physiology, University of Colorado Boulder, Boulder, CO, USA., Dominguez-Bello MG; Department of Biochemistry and Microbiology, School of Environmental and Biological Sciences; Rutgers, The State University of New Jersey, New Brunswick, NJ, USA., Manary M; Department of Pediatrics, Washington University, St. Louis, MO, USA., Oliveira MF; Department of Medicine, University of California San Diego, La Jolla, CA, USA., Boland BS; Division of Gastroenterology, Department of Medicine, University of California San Diego, La Jolla, CA, USA., Lopes NP; NPPNS, Department of Biomolecular Sciences, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Ribeirão Preto, Sao Paolo, Brazil., Guma M; Division of Rheumatology, Allergy & Immunology, Department of Medicine, University of California San Diego, La Jolla, CA, USA., Swafford AD; Center for Microbiome Innovation, Joan and Irwin Jacobs School of Engineering, University of California San Diego, La Jolla, CA, USA., Dutton RJ; Division of Biological Sciences, University of California San Diego, La Jolla, CA, USA., Knight R; Center for Microbiome Innovation, Joan and Irwin Jacobs School of Engineering, University of California San Diego, La Jolla, CA, USA. rknight@ucsd.edu.; Department of Pediatrics, School of Medicine, University of California San Diego, La Jolla, CA, USA. rknight@ucsd.edu.; Department of Medicine, University of California San Diego, La Jolla, CA, USA. rknight@ucsd.edu.; Department of Computer Science and Engineering, University of California San Diego, La Jolla, CA, USA. rknight@ucsd.edu.; Department of Bioengineering, University of California San Diego, La Jolla, CA, USA. rknight@ucsd.edu., 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, Joan and Irwin Jacobs School of Engineering, University of California San Diego, La Jolla, CA, USA. pdorrestein@health.ucsd.edu.; Department of Pediatrics, School of Medicine, University of California San Diego, La Jolla, CA, USA. pdorrestein@health.ucsd.edu.; Department of Pharmacology, University of California San Diego, La Jolla, CA, USA. pdorrestein@health.ucsd.edu.
Jazyk:	angličtina
Zdroj:	Nature biotechnology [Nat Biotechnol] 2022 Dec; Vol. 40 (12), pp. 1774-1779. Date of Electronic Publication: 2022 Jul 07.
DOI:	10.1038/s41587-022-01368-1
Abstrakt:	Human untargeted metabolomics studies annotate only ~10% of molecular features. We introduce reference-data-driven analysis to match metabolomics tandem mass spectrometry (MS/MS) data against metadata-annotated source data as a pseudo-MS/MS reference library. Applying this approach to food source data, we show that it increases MS/MS spectral usage 5.1-fold over conventional structural MS/MS library matches and allows empirical assessment of dietary patterns from untargeted data. (© 2022. The Author(s), under exclusive licence to Springer Nature America, Inc.)
Databáze:	MEDLINE
Externí odkaz:	Zobrazit plný text záznamu Full text from SpringerLink