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

被引：27

作者：

Bolboaca, Sorana-Daniela ^{[1
]}

Jantschi, Lorentz ^{[2
]}

机构：

[1] Iuliu Hatieganu Univ Med & Pharm, Cluj Napoca 400349, Romania

[2] Tech Univ Cluj Napoca, Cluj Napoca 400641, Romania

来源：

ENVIRONMENTAL CHEMISTRY LETTERS | 2008年 / 6卷 / 03期

关键词：

structure-property relationships (SPR); molecular descriptors family (MDF); model validation; online application;

D O I：

10.1007/s10311-007-0119-9

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：175 / 181

页数：7

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