闪点的定量构效关系建模：最新进展
QSPR modeling of flash points: an update.
作者信息
Katritzky Alan R, Stoyanova-Slavova Iva B, Dobchev Dimitar A, Karelson Mati
机构信息
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA.
出版信息
J Mol Graph Model. 2007 Sep;26(2):529-36. doi: 10.1016/j.jmgm.2007.03.006. Epub 2007 Mar 23.
Quantitative structure-property relationship (QSPR) models for the flash points of 758 organic compounds are developed using geometrical, topological, quantum mechanical and electronic descriptors calculated by CODESSA PRO software. Multilinear regression models link the structures to their reported flash point values. We also report a nonlinear model based on an artificial neural network. The results are discussed in the light of the main factors that influence the property under investigation and its modeling.
使用由CODESSA PRO软件计算得出的几何、拓扑、量子力学和电子描述符，开发了758种有机化合物闪点的定量结构-性质关系（QSPR）模型。多元线性回归模型将这些结构与其报告的闪点值联系起来。我们还报告了一个基于人工神经网络的非线性模型。根据影响所研究性质及其建模的主要因素对结果进行了讨论。
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