一种有机质谱谱图的库检索新算法  

A New Algorithm for Library searching of organic Mass Spectrum

作　　者：律祥俊[1] 林少凡[1] 张金碚[1] 张法义[1] 

机构地区：[1]南开大学中心实验室

出　　处：《高等学校化学学报》1994年第5期678-680,共3页Chemical Journal of Chinese Universities

基　　金：天津市二十一世纪青年科技基金

摘　　要：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（南开大学中心实验室，天津，３０００７１）关键词检索，算法，质谱，数据库利用计算机匹配技术识别有机质谱谱图中的库检索方法仅需用低分辨质谱图即可识别未知化合物，似为最成功的方法［１～３］．质谱...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 50 000 reference compounds, and the results are satisfactory.

关 键 词：检索 质谱 数据库 有机质谱图 

分 类 号：O657.6[理学—分析化学]