Best Practices in NMR Metabolomics: Current State

Authors

• Robert Powers, University of Nebraska-LincolnFollow
• Erik R. Andersson, University of Illinois at Chicago
• Amanda L. Bayless, National Institute of Standards and Technology
• Robert B. Brua, National Hydrology Research Centre
• Mario C. Chang, University of Florida
• Leo L. Cheng, Harvard Medical School
• Chaevien S. Clendinen, Environmental Molecular Sciences Laboratory
• Darcy Cochran, University of Nebraska-Lincoln
• Valérie Copié, Montana State University - Bozeman
• John R. Cort, Pacific Northwest National Laboratory
• Alexandra A. Crook, University of Nebraska-Lincoln
• Hamid R. Eghbalnia, UConn Health
• Anthony Giacalone, Harvard Medical School
• Goncalo J. Gouveia, National Institute of Standards and Technology
• Jeffrey C. Hoch, Pacific Northwest National Laboratory,
• Micah J. Jeppesen, University of Nebraska-Lincoln
• Amith S. Maroli, University of Nebraska-Lincoln
• Matthew E. Merrit, University of Florida
• Wimal Pathmasiri, University of North Carolina at Chapel Hill
• Heidi E. Roth, University of Nebraska-Lincoln
• Anna Rushin, University of Florida
• Isin T. Sakallioglu, University of Nebraska-Lincoln
• Saurav Sarma, University of Missouri
• Tracey B. Schock, National Institute of Standards and Technology
• Lloyd W. Sumner, University of Missouri
• Panteleimon Takis, Imperial College London
• Mario Uchimiya, University of Georgia
• David S. Wishart, University of Alberta

Document Type

Article

Date of this Version

2025

Citation

Trends in Analytical Chemistry (2024) 171: 117478

doi: 10.1016/j.trac.2023.117478

Comments

Used by permission

Abstract

A literature survey was conducted to identify current practices used by NMR metabolomics investigators when conducting and reporting their metabolomics studies. A total of 463 papers from 2020 and 80 papers from 2010 were selected from PubMed and were manually analyzed by a team of investigators to assess the extent and completeness of the experimental procedures and protocols reported. A significant number of the papers did not report on essential experimental details, incompletely stated which statistical methods were used, improperly applied supervised multivariate statistical analyses, or lacked validation of statistical models. A large diversity of protocols and software were identified, which suggests a lack of consensus and a relatively limited use of commonly agreed upon standards for conducting and reporting NMR metabolomics studies. The overall intent of the survey is to inform and encourage the NMR metabolomics community to develop and adopt best-practices for the field.