title: Prediction of (13)C NMR Chemical Shift Sum Using Topological Indices: Role of Recently Introduced Balaban F and G Indices.
abstract: Present paper deals with the examination of Balaban F and G indices for estimating (13)C NMR chemical shift sums of alkanes. Set of 66 alkanes were used for this purpose, which have been divided into training set (50 compounds) and test set (16 compounds). The results have shown that Balaban G Index along with connectivity indices yields the best model. The model is analyzed for the defect due to colinearity using Ridge parameters. The most appropriate model is a three-parametric model found containing [Formula: see text], [Formula: see text], and G as correlating parameters. The results have been critically examined based on variety of statistical parameters.
authors.affiliation: Department of Applied Sciences, NITTTR, Shamla Hills, Bhopal, 462002, M.P., India, basheershaik@outlook.com.
authors.forename: Basheerulla
authors.initials: B
authors.lastname: Shaik
authors.forename: Vijay K
authors.initials: VK
authors.lastname: Agrawal
authors.forename: Anju Das
authors.initials: AD
authors.lastname: Manikpuri
authors.forename: Padmakar V
authors.initials: PV
authors.lastname: Khadikar
mesh_terms: D000473:Alkanes / Q000737:chemistry*; D066241:Carbon-13 Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D015233:Models, Statistical; D015394:Molecular Structure; D013329:Structure-Activity Relationship
chemical_list: D000473:Alkanes