Branched trees and coherence transfer pathways in multi-dimensional NMR spectroscopy: Use of the HBA algorithm to predict spectra

Abstract

The structural matching algorithm HBA (Heuristic-Backtracking Algorithm) has been applied to prediction of multi-dimensional NMR spectra. It is first shown that coherence transfer pathways in NMR spectroscopy can be represented by combinations of n-branched trees. With this representation, efficient algorithms that use HBA to predict spectra are developed. NMR data and assignments for melittin bound to fully deuterated dodecylphosphocholine micelles are used to test the efficiency of the spectral prediction programs. At the present level of development, the prediction programs can be used to aid manual interpretation of complex NMR spectra. The program is implemented in the C++ language on a SUN $\text{4}\text{280}$ computer.