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Quantitative structure–property relationship (QSPR) study was applied to the prediction of the characteristic infrared absorption frequency of carbonyl group (ν CO ) of 65 commonly used carbonyl compounds using linear heuristic method (HM) and non-linear radial basis function neural network (RBFNN) based on their structures alone. HM was used both for pre-selecting molecular descriptors and...
Quantitative structure–property relationship models correlating the half-wave potentials (E 1/2 ) of the dye intermediate 9, 10-anthraquinone and its derivatives were developed using both linear and non-linear modelling approaches. Descriptors calculated from molecular structures alone were used to represent the E 1/2 of the 9, 10-anthraquinones. An heuristic method was used to select...
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