Time-domain signal modelling in multidimensional NMR experiments for estimation of relaxation parameters

J Biomol NMR. 2019 Apr;73(3-4):93-104. doi: 10.1007/s10858-018-00224-2. Epub 2019 May 4.

Abstract

We present a model-based method for estimation of relaxation parameters from time-domain NMR data specifically suitable for processing data in popular 2D phase-sensitive experiments. Our model is formulated in terms of commutative bicomplex algebra, which allows us to use the complete information available in an NMR signal acquired with principles of quadrature detection without disregarding any of its dimensions. Compared to the traditional intensity-analysis method, our model-based approach offers an important advantage for the analysis of overlapping peaks and is robust over a wide range of signal-to-noise ratios. We assess its performance with simulated experiments and then apply it for determination of [Formula: see text], [Formula: see text], and [Formula: see text] relaxation rates in datasets of a protein with more than 100 cross peaks.

Keywords: 2D –; NMR spectroscopy; Protein NMR; Relaxation analysis; Spectrum reconstruction; Time domain analysis.

MeSH terms

  • Algorithms
  • Magnetic Resonance Spectroscopy* / methods
  • Models, Molecular*
  • Models, Theoretical
  • Nuclear Magnetic Resonance, Biomolecular* / methods
  • Reproducibility of Results