Statistical spectroscopy as a tool for the study of molecular similarity

被引：15

作者：

Bielinska-Waz, Dorota ^{[1
]}

Nowak, Wieslaw ^{[1
]}

Peplowski, Lukasz ^{[1
]}

Waz, Piotr ^{[2
]}

Basak, Subhash C. ^{[3
]}

Natarajan, Ramanathan ^{[3
]}

机构：

[1] Uniwersytet Mikolaja Kopernika, Inst Fizyki, PL-87100 Torun, Poland

[2] Uniwersytet Mikolaja Kopernika, Ctr Astron, PL-87100 Torun, Poland

[3] Univ Minnesota, Nat Resources Res Inst, Duluth, MN 55811 USA

来源：

JOURNAL OF MATHEMATICAL CHEMISTRY | 2008年 / 43卷 / 04期

关键词：

statistical spectroscopy; method of moments; molecular similarity; genetic algorithm; DFT methods;

D O I：

10.1007/s10910-007-9284-0

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This paper aims at an application of the statistical theory of spectra to the classification of chemical compounds. It has been shown that the moments of the intensity distributions may be used as molecular descriptors. The new descriptors have been tested using spectra of nitriles and amides. The dependence of the accuracy of the classification on the number of moments (up to the twelveth order) is discussed using model spectra.

引用

页码：1560 / 1572

页数：13

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