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Enhancing untargeted metabolomics using metadata-based source annotation

2022; Nature Portfolio; Volume: 40; Issue: 12 Linguagem: Inglês

10.1038/s41587-022-01368-1

1546-1696

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

Isotope Analysis in Ecology

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. Metabolomics is improved by using a reference library of both known and unknown molecules.