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- W2387661145 abstract "By amending former atomic electronegative distance vector(VAED),A novel VAED has been developed to express the chemical environment of various chemically equivalent carbon atoms in flavones.A six-parameter model with linear relationship of chemical shift for 292 equivalent carbon atoms of 20 flavones has been created by using multiple linear regression.The correlation coefficients(R) and standard deviation(SD) of molecular modeling are 0.9397 and 7.6024 ppm,respectively.To validate the prediction capabilities of these QSPR models for the external prediction set,the leave-one-out(LOO) cross-validation(CV) technique is applied,and the correlation coefficient R_(CV)=0.9239?and standard deviation SD_(CV)=8.5096?ppm,respectively.The results show that the novel VAED is an excellent topological index with satisfactory estimation stability and favorable predictive ability." @default.
- W2387661145 created "2016-06-24" @default.
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- W2387661145 date "2006-01-01" @default.
- W2387661145 modified "2023-09-28" @default.
- W2387661145 title "Atomic Electronegative Distance Vector as Applied to Quantitative Structure-Spectrum Relationship(QSPR)Study for Estimation and Prediction of Chemical Shift of Flavones for ~(13)Carbon Nuclear Magnetic Resonance (CNMR) Spectroscopy" @default.
- W2387661145 hasPublicationYear "2006" @default.
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