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Updated: May 24, 2026

Identification and Quantification of Deranged Metabolites in Critically Ill Patients Using NMR-Based Metabolomics
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Identification and Quantification of Deranged Metabolites in Critically Ill Patients Using NMR-Based Metabolomics

Published on: November 29, 2024

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

Leo L Cheng1, Robert Powers2, Robert B Brua3

  • 1Department of Radiation Oncology, Corewell Health Research Institute, Corewell Health William Beaumont University Hospital, Royal Oak, MI, USA.

Critical Reviews in Analytical Chemistry
|May 23, 2026
PubMed
Summary
This summary is machine-generated.

Nuclear magnetic resonance (NMR) spectroscopy is vital for metabolomics, but inconsistent practices hinder reproducibility. Improving standardization, training, and infrastructure is crucial for advancing NMR metabolomics research.

Keywords:
Best practicesNMR spectroscopymetabolomicsquality assurancequality control

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Area of Science:

  • Metabolomics
  • Analytical Chemistry
  • Biochemistry

Background:

  • Nuclear magnetic resonance (NMR) spectroscopy is a key technique in metabolomics, offering quantitative accuracy and broad applicability.
  • Despite its strengths, methodological inconsistencies, poor protocol reporting, and limited infrastructure impede reproducibility and data sharing in NMR metabolomics.

Purpose of the Study:

  • To assess the current state of Quality Assurance (QA) and Quality Control (QC) practices in global NMR metabolomics.
  • To identify challenges and opportunities for improving reproducibility and data sharing in the field.

Main Methods:

  • A comprehensive questionnaire was developed and distributed worldwide to researchers in NMR-based metabolomics.
  • 75 responses were collected from a diverse cohort across academia, clinics, and core facilities, focusing on QA/QC implementation.

Main Results:

  • While most labs have Standard Operating Procedures (SOPs), protocol deviations are common and undocumented, impacting reproducibility.
  • Implementation of QC practices like pooled samples is inconsistent, and less than 10% of data is shared publicly.
  • Formal regulatory oversight and dedicated QA personnel are rare, and training often lacks depth in critical areas like data analysis.

Conclusions:

  • The NMR metabolomics community is skilled but faces constraints due to infrastructure variability and inconsistent best practice implementation.
  • Adaptive standardization, structured training, and enhanced institutional support are essential for improving transparency, reproducibility, and the overall impact of NMR metabolomics.