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Updated: Dec 30, 2025
11:02
Identification and Quantification of Deranged Metabolites in Critically Ill Patients Using NMR-Based Metabolomics
Published on: November 29, 2024
983
Analysis of NMR Metabolomics Data
Wimal Pathmasiri1, Kristine Kay2, Susan McRitchie2
1Department of Nutrition, School of Public Health, NIH Eastern Regional Comprehensive Metabolomics Resource Core (ERCMRC), Nutrition Research Institute, University of North Carolina at Chapel Hill, Kannapolis, NC, USA. wimal_pathmasiri@unc.edu.
Methods in Molecular Biology (Clifton, N.J.)
|January 19, 2020
Summary
This chapter details data preprocessing and analysis for nuclear magnetic resonance (NMR) metabolomics. It covers strategies for analyzing metabolite data to find disease biomarkers and understand biological mechanisms.
Area of Science:
- Biochemistry
- Analytical Chemistry
- Bioinformatics
Background:
- Metabolomics analyzes low molecular weight compounds in biological samples.
- It aids in disease biomarker discovery, intervention monitoring, and pathway analysis.
- Metabolic profiling uses mass spectrometry (MS) and nuclear magnetic resonance (NMR) spectroscopy.
Purpose of the Study:
- To summarize data preprocessing and analysis strategies for NMR metabolomics.
- To provide an overview of available software and bioinformatics tools.
- To highlight NMR's utility in extracting rich metabolite and high molecular weight compound data.
Main Methods:
- Data preprocessing techniques for NMR spectra.
- Data reduction and analysis strategies.
- Application of statistical, modeling, and bioinformatics tools.
Main Results:
- NMR spectroscopy provides information-rich metabolite data, complementing MS.
- Advanced NMR methods can analyze high molecular weight compounds like lipids.
- Numerous preprocessing and analysis methods are available for NMR metabolomics.
Conclusions:
- Effective data preprocessing and analysis are crucial for NMR metabolomics.
- NMR data, combined with computational tools, yields valuable biomarker and mechanistic insights.
- The chapter provides a comprehensive guide to NMR data analysis strategies and tools.
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