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Estimation of proton configurations from NOESY spectra

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Habeck, M., Rieping, W., & Nilges, M. (2004). Estimation of proton configurations from NOESY spectra. AIP Conference Proceedings, 735(1), 119-126. doi:10.1063/1.1835205.

要旨

Nuclear Overhauser effect spectroscopy (NOESY) data contain information about the geometry of a system of magnetically interacting
nuclear spins. They thus allow to determine the positions of atoms in
space and even suffice to infer the entire structure of a
biomolecule. Yet, interpretation of NOESY spectra is often still
qualitative. This is mostly due to the complexity of the theories that
describe the data. We outline a Bayesian algorithm that estimates the
configuration of protons by analysing unassigned NOESY volumes which
may stem from spectra recorded at different mixing times. The method
relies on the calculation of peak volumes with a relaxation matrix
model and thereby incorporates spin-diffusion effects. Proton
coordinates and nuisance parameters, such as the scales and errors of
the spectra, are estimated using Markov Chain Monte Carlo sampling.