Enhancing untargeted metabolomics using metadata-based source annotation

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Gauglitz, Julia M. ; West, Kiana A. ; Bittremieux, Wout ; Williams, Candace L. ; Weldon, Kelly C. ; Panitchpakdi, Morgan ; Di Ottavio, Francesca ; Aceves, Christine M. ; Brown, Elizabeth ; Sikora, Nicole C. ; Jarmusch, Alan K. ; Martino, Cameron ; Tripathi, Anupriya ; Meehan, Michael J. ; Dorrestein, Kathleen ; Shaffer, Justin P. ; Coras, Roxana ; Vargas, Fernando ; Goldasich, Lindsay DeRight ; Schwartz, Tara ; Bryant, MacKenzie ; Humphrey, Gregory ; Johnson, Abigail J. ; Spengler, Katharina ; Belda-Ferre, Pedro ; Diaz, Edgar ; McDonald, Daniel ; Zhu, Qiyun ; Elijah, Emmanuel O. ; Wang, Mingxun ; Marotz, Clarisse ; Sprecher, Kate E. ; Vargas-Robles, Daniela ; Withrow, Dana ; Ackermann, Gail ; Herrera, Lourdes ; Bradford, Barry J. ; Marques, Lucas Maciel Mauriz ; Amaral, Juliano Geraldo ; Silva, Rodrigo Moreira ; Veras, Flavio Protasio ; Cunha, Thiago Mattar ; Oliveira, Rene Donizeti Ribeiro ; Louzada-Junior, Paulo ; Mills, Robert H. ; Piotrowski, Paulina K. ; Servetas, Stephanie L. ; Da Silva, Sandra M. ; Jones, Christina M. ; Lin, Nancy J. ; Lippa, Katrice A. ; Jackson, Scott A. ; Daouk, Rima Kaddurah ; Galasko, Douglas ; Dulai, Parambir S. ; Kalashnikova, Tatyana I. ; Wittenberg, Curt ; Terkeltaub, Robert ; Doty, Megan M. ; Kim, Jae H. ; Rhee, Kyung E. ; Beauchamp-Walters, Julia ; Wright, Kenneth P., Jr. ; Dominguez-Bello, Maria Gloria ; Manary, Mark ; Oliveira, Michelli F. ; Boland, Brigid S. ; Lopes, Norberto Peporine ; Guma, Monica ; Swafford, Austin D. ; Dutton, Rachel J. ; Knight, Rob ; Dorrestein, Pieter C.

• Document type: Journal article
• Source: NATURE BIOTECHNOLOGY; v. 40, n. 12, p. 17-pg., 2022-07-07.

Abstract

Human untargeted metabolomics studies annotate only similar to 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. (AU)

• FAPESP's process: 14/50265-3 - Distribution and metabolism of natural and synthetic xenobiotics: from the comprehension of reactional process to tissue imaging generation
• Grantee: Norberto Peporine Lopes
• Support Opportunities: BIOTA-FAPESP Program - Thematic Grants