Prediction of olefin IR spectra reasoning from their mass spectra

Vazhev VV

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Prediction of olefin IR spectra reasoning from their mass spectra

机译：根据质谱图预测烯烃红外光谱

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摘要

Possible appliance of low resolution mass spectra in QSPR studies to predict IR spectra of olefins in gas phase is considered. The prediction quality is characterized by values of correlation coefficients from 0.961 to 1.00 between computed and experimental vector representations of IR spectra.

机译：考虑在QSPR研究中使用低分辨率质谱预测气相中烯烃的IR光谱的可能性。预测质量的特征在于，红外光谱的计算值和实验值之间的相关系数介于0.961至1.00之间。

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《Journal of structural chemistry》 |2005年第2期|共5页
作者
Vazhev VV;
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正文语种 eng
中图分类结构化学;
关键词
mass spectra; IR spectra; QSPR; prediction;

机译：质谱红外光谱QSPR预测;

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Prediction of olefin IR spectra reasoning from their mass spectra

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