ASES/MS结构解析系统的分子结构产生程序

THE STRUCTURE GENERATION PROGRAM OF ASES/MS STRUCTURE ELUCIDATION SYSTEM

本文介绍了ASES/MS结构解析系统的分子结构产生程序。该程序自动从未知物质谱的亚结构鉴定结果中选取合适的亚结构来组建候选分子结构,并在结构组建过程中自动处理参与组建分子结构的亚结构之间所有可能的结构重叠情况。结构组建过程采用了人工智能理论中的穷举宽度优先搜索算法,并配合以分子量的约束。程序即满足了结构组建的完全性和非冗余性,又具有较高的运行效率。

A program is described for structure generation in ASES/MS structure elucidation system. The program selects substructures automatically from the substructure inferences of the unknown to generate candidate structures. It can deal with structural overlaps of any extent among the substructures which used to generate structures. The exhaustive breadth-first searching algorithm in AI is used with the constraint of molecular weight in the structure generation process. The program satisfies the needs of completeness and irredundancy of structure generation, and it also has high efficiency.