Enhancing Untargeted Metabolomics Using Metadata-Based Source Annotation

Julia M. Gauglitz,Kiana A. West,Wout Bittremieux,Candace L. Williams,Kelly C. Weldon,Morgan Panitchpakdi,Francesca Di Ottavio,Christine M. Aceves,Elizabeth Brown,Nicole C. 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,Barry J. Bradford,Lucas Maciel Mauriz Marques,Juliano Geraldo Amaral,Rodrigo Moreira Silva,Flavio Protasio Veras,Thiago Mattar Cunha,Rene Donizeti Ribeiro Oliveira,Paulo Louzada-Junior, 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 I. Kalashnikova,Curt Wittenberg,Robert Terkeltaub,Megan M. Doty,Jae H. Kim,Kyung E. Rhee,Julia Beauchamp-Walters,Kenneth P. Wright,Maria Gloria Dominguez-Bello,Mark Manary,Michelli F. Oliveira,Brigid S. Boland,Norberto Peporine Lopes,Monica Guma,Austin D. Swafford,Rachel J. Dutton,Rob Knight,Pieter C. Dorrestein

Nature biotechnology（2022）

引用 22|浏览129

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摘要

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.

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关键词

Data processing,Databases,Mass spectrometry,Metabolomics,Life Sciences,general,Biotechnology,Biomedicine,Agriculture,Biomedical Engineering/Biotechnology,Bioinformatics

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