1H-NMR chemical shifts and coupling constants for brain metabolites

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5 Scopus citations


A detailed compilation of 1H-NMR chemical shift (δ) and coupling constant (J) values of 38 low-molecular-weight metabolites, found in mammalian brain at physiological or pathological conditions, is presented. These metabolites are detectable using in vivo 1H magnetic resonance spectroscopy techniques and include energy metabolites (sources, intermediaries, and products), essential and nonessential amino acids, excitatory and inhibitory neurotransmitters, neuro-modulators, and phospholipid membrane precursors and break-down products. The values of and J were measured from high-field NMR data of aqueous solutions of each metabolite acquired at typical physiological temperature and pH conditions. The spectral parameter values (δ, J) may be used to identify metabolites from their resonances in in vivo spectra, to simulate metabolite spectra or to generate basis functions (i.e., amplitude, frequency, and phase) for spectral fitting, and to optimize parameters in data acquisition sequences in order to improve metabolite quantitation or selectively edit different spectral components.

Original languageEnglish (US)
Pages (from-to)1347-1362
Number of pages16
Issue number2
StatePublished - 2016


  • H magnetic resonance spectroscopy
  • Brain
  • Chemical shifts
  • Coupling constants
  • Hydrogen
  • In vivo
  • Metabolites
  • Proton

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Biomedical Engineering
  • Biochemistry
  • Radiology Nuclear Medicine and imaging


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