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• W3086113872 abstract "A Quantitative Structure-Property Relationship (QSPR) relating atom-based calculated descriptors to 13C NMR chemical shifts was developed to accurately simulate 13C NMR spectra of polyhydroxy and methoxy substituted dibenzo pyrons (xanthones). A dataset consisting of 35 xanthones was employed for the present analysis. A set of 132 topological, geometrical, and electronic descriptors representing various structural characteristics was calculated for each of 497 unique carbon atoms in the dataset. Principal Component Analysis (PCA)-ranking and Artificial Neural Networks (ANNs) were used as descriptor selection and model building methods, respectively. Analyses of the results revealed a correlation coefficient and Root Mean Square Error (RMSE) of 0.998 and 1.42 ppm, respectively, for the prediction set." @default.
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• W3086113872 date "2007-06-01" @default.
• W3086113872 modified "2023-10-16" @default.
• W3086113872 title "Principal Component Analysis-Ranking as a Variable Selection Method for the Simulation of13C Nuclear Magnetic Resonance Spectra of Xanthones Using Artificial Neural Networks" @default.
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• W3086113872 doi "https://doi.org/10.1002/qsar.200630111" @default.
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