Theory of Covariance Nuclear Magnetic Resonance Spectroscopy

J Chem Phys. 2004 Jul 1;121(1):409-14. doi: 10.1063/1.1755652.

Abstract

Covariance nuclear magnetic resonance (NMR) spectroscopy provides an effective way for establishing nuclear spin connectivities in molecular systems. The method, which identifies correlated spin dynamics in terms of covariances between 1D spectra, benefits from a high spectral resolution along the indirect dimension without requiring apodization and Fourier transformation along this dimension. The theoretical treatment of covariance NMR spectroscopy is given for NOESY and TOCSY experiments. It is shown that for a large class of 2D NMR experiments the covariance spectrum and the 2D Fourier transform spectrum can be related to each other by means of Parseval's theorem. A general procedure is presented for the construction of a symmetric spectrum with improved resolution along the indirect frequency domain as compared to the 2D FT spectrum.

Publication types

  • Comparative Study
  • Research Support, N.I.H., Extramural
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Computer Simulation*
  • Fourier Analysis
  • Mathematical Computing
  • Nuclear Magnetic Resonance, Biomolecular / methods*
  • Radioisotopes
  • Sensitivity and Specificity
  • Spectroscopy, Fourier Transform Infrared / methods
  • Spin Labels

Substances

  • Radioisotopes
  • Spin Labels