IR Expert: A New Type of IR Spectroscopy Information System for Solving Spectrum-Structure Problems

被引：0
|
作者：
V. N. Piottukh-Peletskii
K. S. Chmutina
M. V. Korolevich
机构：
[1] Russian Academy of Sciences,N. N. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch
[2] National Academy of Sciences,B. I. Stepanov Institute of Physics
来源：
Journal of Structural Chemistry | 2003年 / 44卷
关键词：
IR spectroscopy; structure elucidation; structure–property relationship; analysis of organic compounds; spectrum simulation;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
This paper discusses the possibilities which the new information system IR EXPERT offers to chemists and spectroscopists. Examples of spectrum-structure problems solved by using the system are discussed — namely, generation of structural hypotheses based on the IR spectrum of the compound, verification of these hypotheses, and construction of empirical models of IR spectra based on the structure of the compound.
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页码：763 / 770
页数：7
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