多维核磁共振光谱中的分支树和相干传递路径:使用HBA算法预测光谱

Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI:10.1016/0898-5529(90)90072-G

Xu Jun, B.N. Gray, L.R. Brown ∗

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引用次数: 1

摘要

结构匹配算法HBA (Heuristic-Backtracking algorithm)已被应用于多维核磁共振谱的预测。首次证明了核磁共振光谱中的相干转移途径可以用n支树的组合来表示。利用这种表示，开发了利用HBA预测光谱的有效算法。利用核磁共振数据和蜂毒蛋白与完全氘化十二烷基磷胆碱胶束结合的分配来测试光谱预测程序的效率。在目前的发展水平，预测程序可以用来帮助人工解释复杂的核磁共振波谱。该程序在一台SUN 4280计算机上用c++语言实现。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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 $4280$ computer.

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