Computer-assisted resonance assignments.
Investigation of NMR spectra by automatic procedures began only a few years ago. Many projects are still in progress and results have not been published; completed projects, with published results, have not yet found their final form. Other approaches might be incorporated. One example is the simulation of cross-peaks. These calculations explicitly take into account spectral parameters set for data acquisition and processing. They thus allow realistic simulations of expected peak patterns. Comparison of experimentally obtained peaks with a collection of simulated peaks helps characterize the spin system and determine coupling constants, especially in strongly coupled systems. Whereas automatic assignment procedures will require improvement for quite some time, it seems that useful and time-saving software tools complementing pure computer graphics will be available in the very near future.
Billeter
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D000465:Algorithms; D003196:Computer Graphics; D003198:Computer Simulation; D006859:Hydrogen; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D011487:Protein Conformation; D011506:Proteins; D012984:Software
D011506:Proteins; D006859:Hydrogen