Summary
Pure topologically based incremental models have been developed in order to estimate the retention indexes of aromatic compounds substituted with groups containing the hetero atoms nitrogen, oxygen and halogens. The bond-types of the compounds are counted and used as molecular descriptors. The observed estimation errors are about 1 % for compounds containing no hetero atoms and for those containing halogenated substituents; the errors are approximately 2 % for aromatic compounds with nitrogen- and oxygen-containing substituents. The method is validated by prediction of the retention indexes for an additional group of aromatic compounds (the validation data set).
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Gautzsch, R., Zinn, P. Use of incremental models to estimate the retention indexes of aromatic compounds. Chromatographia 43, 163–176 (1996). https://doi.org/10.1007/BF02292946
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DOI: https://doi.org/10.1007/BF02292946