Computer-assisted IR spectra prediction - Linked similarity searches for structures and spectra
Computer-assisted IR spectra prediction - Linked similarity searches for structures and spectra
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DOI：
10.1016/s0003-2670(97)00238-9
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发表时间：
1997-08-20
影响因子：
6.2
通讯作者：
Clerc, JT
中科院分区：
文献类型：
--
作者：
Baumann, K;Clerc, JT
本文概述了根据光谱数据库预测含碳、氮、氧和卤素原子的有机化合物在2250~550cm（-1）范围内的红外光谱。进行结构相似性搜索以确定合适的参比分子，然后将其光谱用于预测查询分子的光谱。预测系统的性能和可靠性进行了广泛的测试“留一”的程序。
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.