Prediction of olefin IR spectra reasoning from their mass spectra |
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Authors: | V V Vazhev |
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Institution: | (1) Baitursynov State University, Kostanay, Kazakhstan |
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Abstract: | 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. |
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Keywords: | mass spectra IR spectra QSPR prediction |
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