Securing the Future of NMR Metabolomics Reproducibility: A Call for Standardized Reporting

Published

September 15, 2025

Author(s)

Tracey Johnston, Fabio Casu, Amanda Bayless, Erik Andersson, Robert Brua, Munki Choo, Arthur S. Edison, Hamid R. Eghbalnia, Candace Fleischer, Goncalo J Gouveia, Jeffrey C. Hoch, Gagandeep Kaur, Da-Wei Li, Wimal Pathmasiri, Istvan Pelczer, Fay Probert, Daniel Raftery, David Rovnyak, Michael Secreto, Panteleimon Takis, Mario Uchimiya, David S Wishart, Ali Yilmaz, Lloyd Sumner, Robert Powers, Valerie Copie, Teklab Gebregiworgis

Abstract

Metabolomics has been a rapidly growing multidisciplinary field with ever increasing demand and usability, attracting a surge of new researchers. While their varied skill sets, questions, and approaches enrich the field with fresh perspectives and innovation, they also bring wide-ranging levels of metabolomics-specific experience and diverse areas of interest. These introduce considerable variability and inconsistency in both methodology and reporting. A recent comparative literature review of nuclear magnetic resonance (NMR) metabolomics, from studies published in 2010 and then in 2020, revealed significant shortcomings in the reporting of experimental details necessary for evaluating both the scientific rigor and the reproducibility of NMR-based metabolomics experiments. Each stage of metabolomics research contains multiple methodological choices and various optimization parameters, all of which can introduce experimental bias and alter the study results. This emphasizes the need for proper reporting to enhance reproducibility, data reusability, and study comparability. To address these concerns, the NMR Interest Group within the Metabolomics Association of North America (MANA) presents reporting recommendations focused on fundamental aspects of NMR metabolomics research identified from the detailed literature review. These include study design, sample preparation, data acquisition, data processing and analysis, data accessibility, and comparability to previous studies. Also presented is a complementary list of seminal papers in the field to guide study design and implementation of NMR metabolomics experiments. This initiative seeks to enhance the long-term impact of NMR metabolomics by supporting high-quality, reproducible, and impactful data collected from well-executed and thoroughly reported studies.

Citation

Analytical Chemistry

Pub Type

Journals

Download Paper

https://doi.org/10.1021/acs.analchem.5c03274

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Keywords

NMR, Metabolomics, Reporting Standards

Citation

Johnston, T. , Casu, F. , Bayless, A. , Andersson, E. , Brua, R. , Choo, M. , Edison, A. , Eghbalnia, H. , Fleischer, C. , Gouveia, G. , Hoch, J. , Kaur, G. , Li, D. , Pathmasiri, W. , Pelczer, I. , Probert, F. , Raftery, D. , Rovnyak, D. , Secreto, M. , Takis, P. , Uchimiya, M. , Wishart, D. , Yilmaz, A. , Sumner, L. , Powers, R. , Copie, V. and Gebregiworgis, T. (2025), Securing the Future of NMR Metabolomics Reproducibility: A Call for Standardized Reporting, Analytical Chemistry, [online], https://doi.org/10.1021/acs.analchem.5c03274 , https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=959706 (Accessed October 14, 2025)