EVALUATION OF MASS-SPECTRAL SEARCH ALGORITHMS

被引：60

作者：

RASMUSSEN, GT ^{[1
]}

ISENHOUR, TL ^{[1
]}

机构：

[1] UNIV N CAROLINA,DEPT CHEM,CHAPEL HILL,NC 27514

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1979年 / 19卷 / 03期

关键词：

D O I：

10.1021/ci60019a014

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Mass spectral search algorithms are tested by two methods. Trial searches of target spectra are used to compare the effects of various data-encoding methods and different distance metrics on search results. The effectiveness of selected search algorithms in retrieving similar compounds is assessed through the use of a propagation method, which employs repetitive searches of the nearest matches to a “seed” compound. A library containing the spectra of nearly 17000 organic compounds is used with these methods to provide an evaluation of the relative performance of different search techniques. © 1979, American Chemical Society. All rights reserved.

引用

页码：179 / 186

页数：8

共 26 条

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