Computer-assisted IR spectra prediction - Linked similarity searches for structures and spectra

被引：43

作者：

Baumann, K ^{[1
]}

Clerc, JT ^{[1
]}

机构：

[1] UNIV BERN,DEPT PHARM,CH-3012 BERN,SWITZERLAND

来源：

ANALYTICA CHIMICA ACTA | 1997年 / 348卷 / 1-3期

关键词：

infrared spectrum; prediction; data base; structure similarity; fragment code; topological code;

D O I：

10.1016/S0003-2670(97)00238-9

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

The prediction of IR spectra of organic compounds in the range between 2250 and 550 cm(-1) containing carbon, nitrogen, oxygen and halogen atoms based on a spectroscopic database is outlined. Structure similarity searches are performed to determine appropriate reference molecules whose spectra are then used for the prediction of the spectrum of the query molecule. The performance and reliability of the prediction system was extensively tested by a 'leave one out' procedure.

引用

页码：327 / 343

页数：17

共 23 条

[1]

ADAMSON GW, 1970, J CHEM SOC C, P3702

[2] PREDICTION OF INFRARED-SPECTRA FROM CHEMICAL STRUCTURES OF ORGANIC-COMPOUNDS USING NEURAL NETWORKS [J].