Best Practices in NMR Metabolomics: Current State.

Area of Science:

• Biochemistry
• Analytical Chemistry
• Bioinformatics

Background:

• Nuclear Magnetic Resonance (NMR) metabolomics is a powerful tool for studying biological systems.
• Standardized reporting of NMR metabolomics studies is crucial for reproducibility and data interpretation.
• Previous assessments indicate variability in the reporting of metabolomics experiments.

Purpose of the Study:

• To survey current practices in conducting and reporting NMR metabolomics studies.
• To identify gaps in reporting essential experimental details and statistical methods.
• To encourage the development and adoption of best practices in the field.

Main Methods:

• A literature survey of 463 papers from 2020 and 80 papers from 2010, sourced from PubMed.
• Manual analysis of selected papers by investigators to assess the completeness of reported experimental procedures and protocols.
• Evaluation of statistical methods and model validation practices.

Main Results:

• A significant number of studies incompletely reported essential experimental details and statistical methods.
• Improper application and lack of validation for supervised multivariate statistical analyses were common.
• High diversity in protocols and software suggests a lack of consensus and standardized practices.

Conclusions:

• Current NMR metabolomics research exhibits considerable heterogeneity in methodology and reporting.
• There is a pressing need for the NMR metabolomics community to establish and adhere to common standards.
• Adoption of best practices will enhance the reliability and comparability of metabolomics data.