, Volume 6, Issue 3, pp 175-181
Date: 16 Oct 2007

Modelling the property of compounds from structure: statistical methods for models validation

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Abstract

This study discusses some statistical methods used in quantitative structure–property relationships model’s validation and comparison. The paper also introduces a series of online tools for model’s validation. The implemented diagnostic tool that incorporated analytical approaches are exemplified on a series of models which estimate and predict the boiling points of a sample of 73 alkanes. The used parameters and methods are presented, and some reference values are provided.