Proton NMR chemical shifts and coupling constants for brain metabolites

NMR Biomed. 2000 May;13(3):129-53. doi: 10.1002/1099-1492(200005)13:3<129::aid-nbm619>;2-v.


Proton NMR chemical shift and J-coupling values are presented for 35 metabolites that can be detected by in vivo or in vitro NMR studies of mammalian brain. Measurements were obtained using high-field NMR spectra of metabolites in solution, under conditions typical for normal physiological temperature and pH. This information is presented with an accuracy that is suitable for computer simulation of metabolite spectra to be used as basis functions of a parametric spectral analysis procedure. This procedure is verified by the analysis of a rat brain extract spectrum, using the measured spectral parameters. In addition, the metabolite structures and example spectra are presented, and clinical applications and MR spectroscopic measurements of these metabolites are reviewed.

Publication types

  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Acetic Acid / analysis
  • Animals
  • Aspartic Acid / analogs & derivatives*
  • Aspartic Acid / analysis
  • Brain / metabolism*
  • Brain Chemistry
  • Magnetic Resonance Spectroscopy / methods*
  • Protons
  • Rats


  • Protons
  • Aspartic Acid
  • N-acetylaspartate
  • Acetic Acid