Estimation of proton configurations from NOESY spectra

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Abstract
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.

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