How Good Can the Characteristic Polynomial Be for Correlations?

The aim of this study was to investigate the characteristic polynomials resulting from the molecular graphs used as molecular descriptors in the characterization of the properties of chemical compounds. A formal calculus method is proposed in order to identify the value of the characteristic polynomial parameters for which the extremum values of the squared correlation coefficient are obtained in univariate regression models. The developed calculation algorithm was applied to a sample of nonane isomers. The obtained results revealed that the proposed method produced an accurate and unique solution for the best relationship between the characteristic polynomial as molecular descriptor and the property of interest.