Modelling the property of compounds from structure: statistical methods for models validation
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- Bolboacă, SD. & Jäntschi, L. Environ Chem Lett (2008) 6: 175. doi:10.1007/s10311-007-0119-9
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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.