A New Algorithm for Library searching of organic Mass Spectrum

Abstract

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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LU Xiang-Jun, LIN Shao-Fan, ZHANG Jin-Bei, ZHANG Fa-Yi . A New Algorithm for Library searching of organic Mass Spectrum[J]. Chem. J. Chinese Universities, 1994, 15(5): 678.

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A New Algorithm for Library searching of organic Mass Spectrum

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