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Authors
Advisor(s)
Abstract(s)
A Monte Carlo method is used in addition to functional and individual weighting to overcome multicollinearity problems in multiple linear regression equations applied as quantitative-structure-property-relationships, allowing the estimation of correct coefficient confidence intervals. The method was applied to rate constants for the Menschutkin reaction between Et3N and EtI in mono- and di-alcohols, at 25.00 ºC. Results show that the use of our methodology produces a significant improvement upon confidence interval estimates regardless of the level of collinearity present. Addition of weighting shows additional advantages, increasing the overall consistency of the regression process.
Description
Keywords
Monte Carlo multicollinearity correlation MLR
Citation
LEITÃO, Ruben A. Elvas – Fighting collinearity in QSPR equations for solution kinetics with the Monte Carlo method and total weighting. Journal of the Brazilian Chemical Society.. ISSN 0103-5053. Vol. 27, N.º 11 (2016), pp. 2070-2075.
Publisher
Sociedade Brasileira de Química