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• W2292494120 abstract "In this work, two new and powerful chemometrics methods are applied for the modeling and prediction of the (19)F chemical shift values of some fluorinated organic compounds. The radial basis function-partial least square (RBF-PLS) and random forest (RF) are employed to construct the models to predict the (19)F chemical shifts. In this study, we didn't used from any variable selection method and RF method can be used as variable selection and modeling technique. Effects of the important parameters affecting the ability of the RF prediction power such as the number of trees (nt) and the number of randomly selected variables to split each node (m) were investigated. The root-mean-square errors of prediction (RMSEP) for the training set and the prediction set for the RBF-PLS and RF models were 44.70, 23.86, 29.77, and 23.69, respectively. Also, the correlation coefficients of the prediction set for the RBF-PLS and RF models were 0.8684 and 0.9313, respectively. The results obtained reveal that the RF model can be used as a powerful chemometrics tool for the quantitative structure-property relationship (QSPR) studies." @default.
• W2292494120 created "2016-06-24" @default.
• W2292494120 creator A5074255634 @default.
• W2292494120 date "2016-04-01" @default.
• W2292494120 modified "2023-09-23" @default.
• W2292494120 title "Free variable selection QSPR study to predict 19F chemical shifts of some fluorinated organic compounds using Random Forest and RBF-PLS methods" @default.
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• W2292494120 doi "https://doi.org/10.1016/j.saa.2016.01.023" @default.
• W2292494120 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26820549" @default.
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