高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (5): 678.

• 研究简报 • 上一篇    下一篇

一种有机质谱谱图的库检索新算法

律祥俊, 林少凡, 张金碚, 张法义   

  1. 南开大学中心实验室, 天津, 300071
  • 出版日期:1994-05-24 发布日期:1994-05-24
  • 基金资助:

    天津市二十一世纪青年科技基金

A New Algorithm for Library searching of organic Mass Spectrum

LU Xiang-Jun, LIN Shao-Fan, ZHANG Jin-Bei, ZHANG Fa-Yi   

  1. Central Laboratory of Nankai University, Tianjing, 300071
  • Online:1994-05-24 Published:1994-05-24

PDF (PC)

被引次数

8

关键词: 检索, 算法, 质谱, 数据库

Abstract: Some new ideas for library searching of organic mass spectra are presented here.These include prescreening by the TMIP (three most intense peaks), and EC (Elemental composition) of the unknown if available, then followed by full spectrum matching using weight factor as criterion. By two-step index files and two-direction driven search strategy for TMIP, bit mapping and Boolean operation scheme for EC, and storing the value directly in the database, high efficiency and compact storage are achieved. Dozens of actual examples have been tested on the database which contains nearly 50000 reference compounds, and the results are satisfactory.

Key words: Search, Algorithm, Mass spectrum, Database

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