Publication Details (including relevant citation information):
Source: Qsar & Combinatorial Science Volume: 26 Issue: 6 Pages: 764-772 Published: JUN 2007
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.