Procedural Rigor and Reproducibility in NMR Metabolomics: Community Practices and Challenges

Published

May 22, 2026

Author(s)

Tracey Johnston, Leo Cheng, Anastasios Theodorou, Marie Phelan, Goncalo J Gouveia, Robert Powers, Panteleimon Takis, Fabio Casu, Robert Brua, Gagandeep Kaur, Wimal Pathmasiri, Teklab Gebregiworgis, Valerie Copie

Abstract

Nuclear magnetic resonance (NMR) spectroscopy is a fundamental tool of metabolomics, valued for its reproducibility, quantitative accuracy, and broad applicability across biological and clinical sciences. However, despite its strengths, methodological inconsistencies, insufficient reporting, and limited infrastructure continue to impede reproducibility and data sharing. To assess current state and practices in NMR metabolomics, we distributed a comprehensive questionnaire to researchers engaged in NMR-based metabolomics worldwide, and received 75 responses from a diverse cohort of investigators from academia, clinical laboratories, and core facilities. The survey, structured across six domains of the metabolomics workflow: study design, chemical shift standards, data acquisition, infrastructure, data accessibility, and training, provides a detailed status of current state of NMR metabolomics implementation. Results reveal that while 86% of laboratories report having Standard Operating Procedures (SOPs), deviations are common and often undocumented, undermining reproducibility. Quality control practices, including pooled Quality Control (QC) samples and system suitability checks, are widely recognized but unevenly applied, with only 24% of respondents routinely use internal chemical shift standards. Data accessibility remains limited, with fewer than 10% reported routinely depositing raw or processed spectral data in public repositories. Formal regulatory oversight or quality assurance personnel are rare. Training is largely informal, with substantial gaps in areas such as data analysis and statistics, raising concerns about knowledge transfer and methodological consistency. Collectively, the findings highlight a technically skilled community constrained by fragmented infrastructure and variable implementation of best practices. Addressing these issues through adaptive standardization, structured training programs, and stronger institutional support will be critical for advancing transparency, reproducibility, and impact in NMR-based metabolomics.

Citation

Critical Reviews in Analytical Chemistry

Pub Type

Journals

Download Paper

https://doi.org/10.1080/10408347.2026.2675511

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Keywords

Nuclear magnetic resonance, NMR, Metabolomics, Data Quality, Best Practices

Citation

Johnston, T. , Cheng, L. , Theodorou, A. , Phelan, M. , Gouveia, G. , Powers, R. , Takis, P. , Casu, F. , Brua, R. , Kaur, G. , Pathmasiri, W. , Gebregiworgis, T. and Copie, V. (2026), Procedural Rigor and Reproducibility in NMR Metabolomics: Community Practices and Challenges, Critical Reviews in Analytical Chemistry, [online], https://doi.org/10.1080/10408347.2026.2675511, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=961124 (Accessed June 12, 2026)

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