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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。
This article describes the molecular structure generator of the ASES / MS structural analysis system. The program automatically selects the appropriate sub-structure from the sub-structure identification results of the unknowns spectrum to construct the candidate molecular structure and automatically processes all possible structural overlaps among the sub-structures involved in building the molecular structure during the process of structure building. The structure construction process uses the exhaustive breadth-first search algorithm in artificial intelligence theory, combined with the molecular weight constraints. The program satisfies the completeness and non-redundancy of structure construction, and has higher operation efficiency.