应用图论原理对2D核磁共振谱图的计算机处理  

A Novel Computer Representation of 2D NMR Spectral Information Based on Graph Theory

作　　者：朱强[1] 仝瑞阳 

机构地区：[1]平原大学,河南新乡453003 [2]平顶山环保学校,河南平顶山467001

出　　处：《河南大学学报（自然科学版）》1999年第3期60-62,共3页Journal of Henan University:Natural Science

摘　　要：应用图论中“色图”的概念来表达２ Ｄ Ｎ Ｍ Ｒ 信息，使得色图的每个节点对应于一个一维共振峰或完全重叠的几个峰，节点的颜色表示其化学位移以及其多重性和积分；色图的每条边对应于两个一维共振峰之间的相关关系。The concept of chromatic graph in graph theory is applied to the computer representation of 2D NMR information in such a way so that each node of the graph corresponds to one 1D peak of several degenerated peaks with the chromatism of the node representing the chemical shift and,if discernible,the multiplicity and integral of the 1D peak and each edge of the graph corresponds to the correlation between a pair of 1D peaks,with the chromatism representing the cross peak intensity.

关 键 词：2D核磁共振光谱 图论 计算机表达 

分 类 号：O482.532[理学—固体物理] TP391.41[理学—物理]