NMR and Metabolomics


Metabolomics is one of the most attractive whilst still developing field of omics sciences, studying metabolites and the alterations of their levels. As an approach, metabolomics has the potential to identify using high‐throughput analytical precision statistically significant alterations, covering a broad spectrum of metabolic processes. What metabolomics can offer are qualitative and quantitative information, incorporating the consideration of more variables in analytical procedures. Measuring of metabolites and metabolic profiling provide an instant ‘snapshot’ which permits the follow up of the dynamics of complex biological systems and their mechanisms under physiological or abnormal conditions. Nuclear magnetic resonance (NMR) provides an excellent technique for profiling the biological fluids and is especially adept at characterising complex solutions. Advances in biochemical data obtained from NMR spectra allow us to observe the metabolome in a very accurate manner and thus estimate the complex index of biochemical processes, determining the health status of an organism. To date, metabolomics profiling is a powerful approach for examining disease‐related metabolic changes and is highly effective in the identification of new biomarkers.

Key Concepts

  • NMR is a novel, noninvasive, fast, accurate and reproducible bioanalytical method for metabolites identification and quantification in biological samples.
  • Simple 1H 1D NMR spectra are exploited for the definition of the physiological healthy status of organism's metabolism, based on a specific spectral pattern.
  • NMR experiments selection depends on the biological fluid of interest.
  • Metabolites identification and quantification and their role in a metabolomic experiment.
  • The advantages of metabolic profiling and its utility in a potential diagnostic model.
  • Monitoring of an individual's metabolic responses through the examination of its spectral fingerprint along specific time points.
  • Significant alterations in metabolites concentrations are meaningful to exact interactions of pathways, perturbations and metabolite–metabolite correlations.
  • Computational tools and global repositories in service of metabolomic data.
  • Multivariate analysis techniques and their implementation in the field of NMR metabolomics.
  • NMR metabolomics in clinical research, the intervention of the field and the impact in accessing unknown biological phenomena.

Keywords: NMR; spectroscopy; metabolomics; biological fluids; metabolites; metabolic profile

Figure 1. Metabolomics workflow.
Figure 2. 1H 1D NMR experiments acquired from the same serum sample. Blue trace depicts the spectrum resulted using the 1H NOESY presat NMR experiment and red trace the spectrum resulted from the CPMG presat NMR experiment.


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Further Reading

Emwas AH, Roy R, McKay RT, et al. (2016) Recommendations and standardization of biomarker quantification using NMR‐based metabolomics with particular focus on urinary analysis. Journal of Proteome Research 15: 360–373.

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Wehrens R (2011) Chemometrics with R: Multivariate Data Analysis in the Natural Sciences and Life Sciences. Springer Science & Business Media: Springer‐Verlag Berlin Heidelberg.

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Chasapi, Styliani A, Karagkouni, Evdokia, Matzarapi, Konstantina, Marousis, Konstantinos D, Varvarigou, Anastasia, and Spyroulias, Georgios A(May 2019) NMR and Metabolomics. In: eLS. John Wiley & Sons Ltd, Chichester. http://www.els.net [doi: 10.1002/9780470015902.a0028404]