학술논문
Enhancing untargeted metabolomics using metadata-based source annotation
Document Type
article
Author
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; 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
Source
Nature Biotechnology. 40(12)
Subject
Language
Abstract
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.