Quantitative structure property relationship (QSPR) method is used to study the correlation models between the structures of a set of diverse organic compounds and their log P . Molecular descriptors calculated fr...Quantitative structure property relationship (QSPR) method is used to study the correlation models between the structures of a set of diverse organic compounds and their log P . Molecular descriptors calculated from structure alone are used to describe the molecular structures. A subset of the calculated descriptors, selected using forward stepwise regression, is used in the QSPR models development. Multiple linear regression (MLR) and radial basis function neural networks (RBFNNs) are utilized to construct the linear and non linear correlation model, respectively. The optimal QSPR model developed is based on a 7 17 1 RBFNNs architecture using seven calculated molecular descriptors. The root mean square errors in predictions for the training, predicting and overall data sets are 0.284, 0.327 and 0.291 log P units, respectively.展开更多
文摘Quantitative structure property relationship (QSPR) method is used to study the correlation models between the structures of a set of diverse organic compounds and their log P . Molecular descriptors calculated from structure alone are used to describe the molecular structures. A subset of the calculated descriptors, selected using forward stepwise regression, is used in the QSPR models development. Multiple linear regression (MLR) and radial basis function neural networks (RBFNNs) are utilized to construct the linear and non linear correlation model, respectively. The optimal QSPR model developed is based on a 7 17 1 RBFNNs architecture using seven calculated molecular descriptors. The root mean square errors in predictions for the training, predicting and overall data sets are 0.284, 0.327 and 0.291 log P units, respectively.
文摘P.S测井技术是地震勘探方法之一 ,也是一种简便、快速、准确的原位测试技术。通过P.S测井可测定岩土体的弹性波速 (Vp、Vs) ,为工程设计提供所需的动弹性力学参数、划分建筑物场地类别、评价地震效应、进行场地地震反应分析和地震破坏潜势分析等。文中简述了P.S测井技术的工作原理、现场实测技术以及数据处理和资料分析过程。最后结合两个实例说明了 P.
