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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Original Russian Text Copyright © 2005 by V. V. Vazhev
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Translated from Zhurnal Strukturnoi Khimii, Vol. 46, No. 2, pp. 251–256, March–April, 2005.
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Vazhev, V.V. Prediction of olefin IR spectra reasoning from their mass spectra. J Struct Chem 46, 243–247 (2005). https://doi.org/10.1007/s10947-006-0037-x
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DOI: https://doi.org/10.1007/s10947-006-0037-x