Library search of mass spectra with a new matching algorithm based on substructure similarity

被引：13

作者：

Gan, F ^{[1
]}

Yang, JH

Liang, YZ

机构：

[1] Hunan Univ, Inst Chemometr & Chem Sensing Technol, Coll Chem & Chem Engn, Changsha 410082, Peoples R China

[2] Hunan Normal Univ, Dept Elect Engn, Changsha 410081, Peoples R China

[3] Cent S Univ, Coll Chem & Chem Engn, Changsha 410083, Peoples R China

来源：

ANALYTICAL SCIENCES | 2001年 / 17卷 / 05期

关键词：

D O I：

10.2116/analsci.17.635

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

A new matching algorithm for library searches of mass spectra is presented in this paper. The algorithm is based on the substructure similarity of substances. It emphasizes mit positions rather than abundance values. 32 spectra, whose corresponding molecular weights are less than 200, were randomly selected from a mass library of 61993 spectra and taken as targets of library search to illustrate the availability of this algorithm. The results show that the algorithm is better than the one built in a commercial instrument when there is no spectrum of the unknown in the library but there are similar ones.

引用

页码：635 / 638

页数：4

共 12 条

[1] AUTOMATED IDENTIFICATION OF MASS-SPECTRA BY REVERSE SEARCH [J].