Three-dimensional electromagnetic characteristic of overmoded coupling pattern for the cut-off extended interaction field in THz sheet beam resonant system

2020 ◽  
Vol 53 (13) ◽  
pp. 135501
Author(s):  
Liangjie Bi ◽  
Lin Meng ◽  
Jiaxin Gong ◽  
Ruibin Peng ◽  
Zhiwei Chang ◽  
...  
Keyword(s):  
Three Dimensional ◽  
Resonant System ◽  
Electromagnetic Characteristic ◽  
Interaction Field ◽  
Coupling Pattern ◽  
Extended Interaction

QSPR Study on n-Octanol/Water Partition Coefficient of PCDD/Fs by Three-Dimensional Holographic Vector of Atomic Interaction Field

2011 ◽  
Vol 356-360 ◽  
pp. 83-88 ◽  
Author(s):  
Shu Qiao ◽  
Kun Xie ◽  
Chuan Fu ◽  
Jie Pan
Keyword(s):  
Partition Coefficient ◽  
Organic Pollutants ◽  
Three Dimensional ◽  
Qsar Model ◽  
Atomic Interaction ◽  
Structure Property ◽  
Qspr Model ◽  
Chemical Structures ◽  
Interaction Field ◽  
Water Partition Coefficient

Polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) are a group of important persistent organic pollutants. Quantitative structure–property relationship (QSPR) modeling is a powerful approach for predicting the properties of environmental organic pollutants from their structure descriptors. In this study, a QSPR model is established for estimating n-octanol/water partition coefficient (log KOW) of PCDD/Fs. Three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) is used to describe the chemical structures, SMR-PLS QSAR model has been created and good correlation coefficients and cross-validated correlation coefficient is obtained. Predictive capability of the models has also been demonstrated by leave-one-out cross-validation. Moreover, the estimated values have been presented for those PCDD/Fs which are lack of experimentally data by the optimum model.

Estimation of Solid Vapor Pressure of PCDD/Fs by Three-Dimensional Holographic Vector of Atomic Interaction Field

2011 ◽  
Vol 356-360 ◽  
pp. 89-94
Author(s):  
Kun Xie ◽  
Shu Qiao ◽  
Chuan Fu ◽  
Jun Sheng Qi
Keyword(s):  
Vapor Pressure ◽  
Three Dimensional ◽  
Partial Least Square ◽  
Least Square ◽  
Stepwise Multiple Regression ◽  
Atomic Interaction ◽  
Structure Property ◽  
Variable Screening ◽  
Chemical Structures ◽  
Interaction Field

Polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) are a group of important persistent organic pollutants. In the present study, three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) is used to describe the chemical structures of PCDD/Fs. After variable screening by stepwise multiple regression (SMR) technique, the liner relationships between solid vapor pressure (logPS) of PCDD/Fs and 3D-HoVAIF descriptors by partial least square (PLS) regression.The result shows that the 3D-HoVAIF descriptors can be well used to express the quantitative structure-property relationships of PCDD/Fs. Predictive capability of the models has also been demonstrated by leave-one-out cross-validation. Moreover, the estimated values have been presented for those PCDD/Fs which are lack of experimentally data by the optimum model.

On Three-Dimensional Holographic Vector of Atomic Interaction Field Analysis for Influenza Neuraminidase Inhibitors

2009 ◽  
Vol 73 (2) ◽  
pp. 236-243
Author(s):  
Zhiliang S. Li ◽  
Jiaying Y. Sun ◽  
Guizhao Z. Liang ◽  
Fenglin L. Lu ◽  
Wanping P. Zhu ◽  
...  
Keyword(s):  
Three Dimensional ◽  
Field Analysis ◽  
Atomic Interaction ◽  
Neuraminidase Inhibitors ◽  
Interaction Field

QSPR Study on Aqueous Solubility of PCDD/Fs by Three-Dimensional Holographic Vector of Atomic Interaction Field

2011 ◽  
Vol 356-360 ◽  
pp. 95-100
Author(s):  
Kun Xie ◽  
Shu Qiao ◽  
Chuan Fu ◽  
Cong Cheng
Keyword(s):  
Three Dimensional ◽  
Aqueous Solubility ◽  
Partial Least Square ◽  
Least Square ◽  
Atomic Interaction ◽  
Structure Property ◽  
Qspr Model ◽  
Chemical Structures ◽  
Interaction Field ◽  
Leave One Out

A quantitative structure property relationship (QSPR) model is established for estimating aqueous solubility (log SW) of PCDD/Fs. Three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) is used to describe the chemical structures, the correlation between the 3D-HoVAIF descriptors of PCDD/Fs and aqueous solubility (log SW) was established by partial least square (PLS) regression. The predictive power of the model was validated by leave-one-out cross-validated analysis. Moreover, the estimated values have been presented for those PCDD/Fs which are lack of experimentally data by the optimum model.

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