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Best practices in NMR metabolomics: Current state



Tracey Schock, Amanda Bayless, Goncalo Gouveia, Robert Powers, Valerie Copie, John Cort, Hamid R. Eghbalnia, Wimal Pathmasiri, David S Wishart, Erik Andersson, Robert Brua, Leo Cheng, Chaevien Clendinen, Darcy Cochran, Alexandra Crook, Michah Jeppesen, Amith Maroli, Matthew Merritt, Heidi Roth, Isin Sakallioglu, Saurav Sarma, Lloyd Sumner, Panteleimon Takis, Mario Uchimiya


A literature survey was conducted to identify current practices used by NMR metabolomics investigators. A total of 463 papers from 2020 and 80 papers from 2010 were selected from PubMed. The papers were manually analyzed by a team of investigators to identify responses from a range of yes-no, defined list, or open-ended questions. These questions comprised broad categories related to study design, experimental parameters, processing protocols, statistical methods, and project outcomes. A significant number of the papers did not report on these essential details where it was common for statistical methods to be improperly applied. There was only a modest improvement in the papers published in 2020 relative to 2010. A large diversity of protocols and software were identified by the survey which suggests the absence of community standards for conducting metabolomics studies. The overall intent of the survey was to provide the NMR metabolomics community with a foundation to develop and adopt best-practices.
Trac-Trends in Analytical Chemistry


Best Practices, Literature survey, Metabolomics, NMR


Schock, T. , Bayless, A. , Gouveia, G. , Powers, R. , Copie, V. , Cort, J. , Eghbalnia, H. , Pathmasiri, W. , Wishart, D. , Andersson, E. , Brua, R. , Cheng, L. , Clendinen, C. , Cochran, D. , Crook, A. , Jeppesen, M. , Maroli, A. , Merritt, M. , Roth, H. , Sakallioglu, I. , Sarma, S. , Sumner, L. , Takis, P. and Uchimiya, M. (2023), Best practices in NMR metabolomics: Current state, Trac-Trends in Analytical Chemistry, [online],, (Accessed July 15, 2024)


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Created December 12, 2023, Updated January 3, 2024