Prediction of (13)C NMR Chemical Shift Sum Using Topological Indices: Role of Recently Introduced Balaban F and G Indices

Basheerulla Shaik; Vijay K Agrawal; Anju Das Manikpuri; Padmakar V Khadikar

doi:10.1007/s12539-015-0003-4

Prediction of (13)C NMR Chemical Shift Sum Using Topological Indices: Role of Recently Introduced Balaban F and G Indices

Interdiscip Sci. 2015 Jun;7(2):83-92. doi: 10.1007/s12539-015-0003-4. Epub 2015 Aug 4.

Authors

Basheerulla Shaik¹, Vijay K Agrawal, Anju Das Manikpuri, Padmakar V Khadikar

Affiliation

¹ Department of Applied Sciences, NITTTR, Shamla Hills, Bhopal, 462002, M.P., India, basheershaik@outlook.com.

PMID: 26239540
DOI: 10.1007/s12539-015-0003-4

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.

MeSH terms

Alkanes / chemistry*
Carbon-13 Magnetic Resonance Spectroscopy*
Models, Molecular*
Models, Statistical*
Molecular Structure
Structure-Activity Relationship

Substances

Alkanes