Combining NMR with MS Provides Complementary : A Part from the Book Chapter : Metabolomics and Metabolic Pathway Analysis: Decoding Cellular Biochemistry

NMR spectroscopy

Nuclear Magnetic Resonance Spectroscopy

NMR spectroscopy provides structural information about metabolites based on the chemical environment of nuclei such as 1H, 13C and 31P. NMR can detect metabolites present across a wide concentration range without the need for separation. However, it has lower sensitivity compared to MS. Combining NMR with MS provides complementary information for comprehensive metabolite identification.

 Data Processing and Quantification

Advanced computational methods are required for processing the large datasets generated. Spectral deconvolution, alignment and binning algorithms are applied to NMR spectra while MS data requires feature detection, retention time correction and alignment. Commercial and open-source software tools aid in these pre-processing steps. Databases like HMDB contain reference NMR/MS spectra and metadata to facilitate metabolite identification.

Author(s) Details: 

Ebenezer Morayo Ale
Department of Biochemistry, Faculty of Pure and Applied Sciences, Federal University Wukari, Taraba State, Nigeria.

Olanrewaju Roland Akinseye
HAT Unit, Nigerian Institute for Trypanosomiasis & Onchocerciasis Research, Ibadan, Nigeria. 

Richard-Harris Nsenreuti Boyi
Department of Biochemistry, Faculty of Pure and Applied Sciences, Federal University Wukari, Taraba State, Nigeria. 

Victoria Ifeoluwa Ayo
Department of Biochemistry, Faculty of Pure and Applied Sciences, Federal University Wukari, Taraba State, Nigeria.

Mgbede Joy Timothy
Department of Biochemistry, Faculty of Pure and Applied Sciences, Federal University Wukari, Taraba State, Nigeria. 

Steve Osagie Asuelimen
Department of Biochemistry, Faculty of Pure and Applied Sciences, Federal University Wukari, Taraba State, Nigeria. 


Also See : A Nonsynonymous Variant Causes an Amino Acid Change in the Corresponding Protein : A Part from The Book Chapter : Identification of Novel Genetic Markers Based on DNA Polymorphisms and Their Application in Animal Production


Recent Global Research Developments in Metabolomics: NMR and MS Integration

GC–MS-Based Metabolomics:

  • Gas chromatography-mass spectrometry (GC–MS) remains a widely used analytical platform for metabolomics research due to its robustness, reproducibility, and selectivity.
  • Sample preparation and preservation techniques have been a focus of development. Various chemical derivatization methods (in-time, in-liner, offline, and microwave-assisted) have been explored [1].
  • New GC columns specifically suited for metabolomics have been reported.
  • Multidimensional GC–MS has found applications in environmental and biomedical research.

Integration of Analytical Platforms:

  • Researchers have integrated multiple analytical platforms to enhance metabolite identification throughput.
  • Examples include the combination of ultra-high-performance liquid chromatography (UHPLC)-tandem MS (MS/MS)-solid phase extraction (SPE) and NMR [2].

NMR and MS Complementarity:

  • NMR and MS, once considered competitors, have demonstrated complementarity.
  • They work together effectively for sample classification and biomarker identification [3].

References

  1. Beale, D.J., Pinu, F.R., Kouremenos, K.A. et al. Review of recent developments in GC–MS approaches to metabolomics-based research. Metabolomics 14, 152 (2018). https://doi.org/10.1007/s11306-018-1449-2
  2. Ghosh R, Bu G, Nannenga BL and Sumner LW (2021) Recent Developments Toward Integrated Metabolomics Technologies (UHPLC-MS-SPE-NMR and MicroED) for Higher-Throughput Confident Metabolite Identifications. Front. Mol. Biosci. 8:720955. doi: 10.3389/fmolb.2021.720955
  3. Letertre MPM, Giraudeau P and de Tullio P (2021) Nuclear Magnetic Resonance Spectroscopy in Clinical Metabolomics and Personalized Medicine: Current Challenges and Perspectives. Front. Mol. Biosci. 8:698337. doi: 10.3389/fmolb.2021.698337

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