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- W2375579531 abstract "A multiple linear regression model for calculating ~(13)C chemical shifts in saturated ketones from the structural indices namely the atomic electronegative interaction(AEIV) vector and the atomic hybridation state index(HSI) was established using the ~(13)C chemical shifts of 153 carbon atoms in 55 saturated alphatic ketones as the training set.The estimation correlation coefficient(R) and the standard deviation(SD) of molecular modeling(MM) were R_(MM)=0.997 and SD_(MM)=7.155,respectively. Leave-one-out(LOO) cross-validation(CV) was used to measure the prediction capability of the model,resulting in a correlation coefficient(R_(CV)) of 0.993 and a standard deviation(SD_(CV)) of 10.195.Furthermore,the validity of this method was tested using the ~(13)C chemical shifts of three sets of saturated ketones selected randomly as the test sets,resulting in correlation coefficients of 0.996,0.996 and 0.999,respectively.The results show that the model based on AEIV and HSI can be used to predict ~(13)C chemical shifts in saturated ketones satisfactorily and with sufficient stability." @default.
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- W2375579531 date "2006-01-01" @default.
- W2375579531 modified "2023-09-24" @default.
- W2375579531 title "Estimation and Prediction of ~(13)C Chemical Shifts of Saturated Ketones: A Quantitative Structure-Spectrum Relationship Study" @default.
- W2375579531 hasPublicationYear "2006" @default.
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