Three-dimensional holographic vector of atomic interaction field（3D-HoVAIF） is used to describe the chemical structures of polychlorinated naphthalenes（PCNs）.After variable screening by stepwise multiple regressio...Three-dimensional holographic vector of atomic interaction field（3D-HoVAIF） is used to describe the chemical structures of polychlorinated naphthalenes（PCNs）.After variable screening by stepwise multiple regression（SMR） technique,the liner relationships between gas-chromatographic relative retention time（RRT）,298 K supercooled liquid pressures（logPL）,n-octanol/air partition coefficient（logKOA）,n-octanol/water partition coefficient（logKOW）,aqueous solubilities（logSW）,relative in vitro potency values（-logEROD） of PCNs and 3D-HoVAIF descriptors have been established by partial least-square（PLS） regression.The result shows that the 3D-HoVAIF descriptors can be well used to express the quantitative structure-property（activity） relationships of PCNs.Predictive capability of the models has also been demonstrated by leave-one-out cross-validation.Moreover,the predicted values have been presented for those PCNs which are lack of experimentally physico-chemical properties and biological activity by the optimum models.展开更多
Study on the quantitative structure-activity relationship （QSAR） of 26 compounds, N-[5-（2-furanyl）-2-methyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-substituted- 5-（2-furanyl）-2-methyl-3H-thieno[2...Study on the quantitative structure-activity relationship （QSAR） of 26 compounds, N-[5-（2-furanyl）-2-methyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-substituted- 5-（2-furanyl）-2-methyl-3H-thieno[2,3-d]pyrimidin-4-ones, with three-dimensional holographic vector of atomic interaction field （3D-HoVAIF） was carried out. SMR-PLS QSAR models have been created and good correlation coefficients and cross-validated correlation coefficients were obtained. The result shows that the models have good prediction capability and favorable stability and the 3D-HoVAIF is applicable to the molecular structural characterization and biological activity prediction.展开更多
To study the relationship between chlorophyll-a and environmental variables during spring algal bloom in Xiangxi Bay of Three Gorges Reservoir, the support vector regression (SVR) model was established. In surveys, 11...To study the relationship between chlorophyll-a and environmental variables during spring algal bloom in Xiangxi Bay of Three Gorges Reservoir, the support vector regression (SVR) model was established. In surveys, 11 stations have been investigated and 264 samples were collected weekly from March 4 to May 13 in 2007 and February 16 to May 10 in 2008. The parameters in SVR model were optimized by leave one out cross validation. The squared correlation coefficient R2 and the cross validated squared correlation coefficient Q2 of the optimal SVR model are 0.8202 and 0.7301, respectively. Compared with stepwise multiple linear regression and back propagation artificial neural network models using external validation, the SVR model has been shown to perform well for regression with the predictive squared correlation coefficient R2pred value of 0.7842 for the test set.展开更多
The gas-liquid-solid three-phase mixed flow is the most general in multiphase mixed transportation. It is significant to exactly solve the coupling hydraulic transient problems of this type of multiphase mixed flow in...The gas-liquid-solid three-phase mixed flow is the most general in multiphase mixed transportation. It is significant to exactly solve the coupling hydraulic transient problems of this type of multiphase mixed flow in pipelines. Presently, the method of characteristics is widely used to solve classical hydraulic transient problems. However, when it is used to solve coupling hydraulic transient problems, excessive interpolation errors may be introduced into the results due to unavoidable multiwave interpolated calculations. To deal with the problem, a finite difference scheme based on the Steger- Warming flux vector splitting is proposed. A flux vector splitting scheme is established for the coupling hydraulic transient model of gas-liquid-solid three-phase mixed flow in the pipelines. The flux subvectors are then discretized by the Lax-Wendroff central difference scheme and the Warming-Beam upwind difference scheme with second-order precision in both time and space. Under the Rankine-Hugoniot conditions and the corresponding boundary conditions, an effective solution to those points located at the boundaries is developed, which can avoid the problem beyond the calculation region directly induced by the second-order discrete technique. Numerical and experimental verifications indicate that the proposed scheme has several desirable advantages including high calculation precision, excellent shock wave capture capability without false numerical oscillation, low sensitivity to the Courant number, and good stability.展开更多
Our purpose in this study was to develop an automated method for measuring three-dimensional (3D) cerebral cortical thicknesses in patients with Alzheimer’s disease (AD) using magnetic resonance (MR) images. Our prop...Our purpose in this study was to develop an automated method for measuring three-dimensional (3D) cerebral cortical thicknesses in patients with Alzheimer’s disease (AD) using magnetic resonance (MR) images. Our proposed method consists of mainly three steps. First, a brain parenchymal region was segmented based on brain model matching. Second, a 3D fuzzy membership map for a cerebral cortical region was created by applying a fuzzy c-means (FCM) clustering algorithm to T1-weighted MR images. Third, cerebral cortical thickness was three- dimensionally measured on each cortical surface voxel by using a localized gradient vector trajectory in a fuzzy membership map. Spherical models with 3 mm artificial cortical regions, which were produced using three noise levels of 2%, 5%, and 10%, were employed to evaluate the proposed method. We also applied the proposed method to T1-weighted images obtained from 20 cases, i.e., 10 clinically diagnosed AD cases and 10 clinically normal (CN) subjects. The thicknesses of the 3 mm artificial cortical regions for spherical models with noise levels of 2%, 5%, and 10% were measured by the proposed method as 2.953 ± 0.342, 2.953 ± 0.342 and 2.952 ± 0.343 mm, respectively. Thus the mean thicknesses for the entire cerebral lobar region were 3.1 ± 0.4 mm for AD patients and 3.3 ± 0.4 mm for CN subjects, respectively (p < 0.05). The proposed method could be feasible for measuring the 3D cerebral cortical thickness on individual cortical surface voxels as an atrophy feature in AD.展开更多
Using the twin shear stress yield criterion, the surface integral of the co-line vectors, and the integration depending on upper limit, Kobayashi＇s three-dimensional velocity field of rolling was analyzed and an anal...Using the twin shear stress yield criterion, the surface integral of the co-line vectors, and the integration depending on upper limit, Kobayashi＇s three-dimensional velocity field of rolling was analyzed and an analytical expression of rolling torque and single force was obtained. Through redoing the same experiment of rolling pure lead as Sims, the calculated results by the above expression were compared with those of Kobayashi and Sims formulae. The results show that the twin shear stress yield criterion is available for rolling analysis and the calculated results by the new formula are a little higher than those by Kobayashi and Sims ones if the reduction ratio is less than 30%.展开更多
基金supported by the Ministry of Science and Technology of China (2010DFA32680)the National Natural Science Foundation of China (21005062)the Fundamental Research Funds for the Central Universities (CDJRC10220010)
文摘Three-dimensional holographic vector of atomic interaction field（3D-HoVAIF） is used to describe the chemical structures of polychlorinated naphthalenes（PCNs）.After variable screening by stepwise multiple regression（SMR） technique,the liner relationships between gas-chromatographic relative retention time（RRT）,298 K supercooled liquid pressures（logPL）,n-octanol/air partition coefficient（logKOA）,n-octanol/water partition coefficient（logKOW）,aqueous solubilities（logSW）,relative in vitro potency values（-logEROD） of PCNs and 3D-HoVAIF descriptors have been established by partial least-square（PLS） regression.The result shows that the 3D-HoVAIF descriptors can be well used to express the quantitative structure-property（activity） relationships of PCNs.Predictive capability of the models has also been demonstrated by leave-one-out cross-validation.Moreover,the predicted values have been presented for those PCNs which are lack of experimentally physico-chemical properties and biological activity by the optimum models.
基金Supported by the Fund of National High Technology Research and Development Program (863 Program, No. 2006AA02Z312)
文摘Study on the quantitative structure-activity relationship （QSAR） of 26 compounds, N-[5-（2-furanyl）-2-methyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-substituted- 5-（2-furanyl）-2-methyl-3H-thieno[2,3-d]pyrimidin-4-ones, with three-dimensional holographic vector of atomic interaction field （3D-HoVAIF） was carried out. SMR-PLS QSAR models have been created and good correlation coefficients and cross-validated correlation coefficients were obtained. The result shows that the models have good prediction capability and favorable stability and the 3D-HoVAIF is applicable to the molecular structural characterization and biological activity prediction.
文摘To study the relationship between chlorophyll-a and environmental variables during spring algal bloom in Xiangxi Bay of Three Gorges Reservoir, the support vector regression (SVR) model was established. In surveys, 11 stations have been investigated and 264 samples were collected weekly from March 4 to May 13 in 2007 and February 16 to May 10 in 2008. The parameters in SVR model were optimized by leave one out cross validation. The squared correlation coefficient R2 and the cross validated squared correlation coefficient Q2 of the optimal SVR model are 0.8202 and 0.7301, respectively. Compared with stepwise multiple linear regression and back propagation artificial neural network models using external validation, the SVR model has been shown to perform well for regression with the predictive squared correlation coefficient R2pred value of 0.7842 for the test set.
基金supported by the Natural Science Foundation Project of CQ CSTC (No. 2010BB7421)
文摘The gas-liquid-solid three-phase mixed flow is the most general in multiphase mixed transportation. It is significant to exactly solve the coupling hydraulic transient problems of this type of multiphase mixed flow in pipelines. Presently, the method of characteristics is widely used to solve classical hydraulic transient problems. However, when it is used to solve coupling hydraulic transient problems, excessive interpolation errors may be introduced into the results due to unavoidable multiwave interpolated calculations. To deal with the problem, a finite difference scheme based on the Steger- Warming flux vector splitting is proposed. A flux vector splitting scheme is established for the coupling hydraulic transient model of gas-liquid-solid three-phase mixed flow in the pipelines. The flux subvectors are then discretized by the Lax-Wendroff central difference scheme and the Warming-Beam upwind difference scheme with second-order precision in both time and space. Under the Rankine-Hugoniot conditions and the corresponding boundary conditions, an effective solution to those points located at the boundaries is developed, which can avoid the problem beyond the calculation region directly induced by the second-order discrete technique. Numerical and experimental verifications indicate that the proposed scheme has several desirable advantages including high calculation precision, excellent shock wave capture capability without false numerical oscillation, low sensitivity to the Courant number, and good stability.
文摘Our purpose in this study was to develop an automated method for measuring three-dimensional (3D) cerebral cortical thicknesses in patients with Alzheimer’s disease (AD) using magnetic resonance (MR) images. Our proposed method consists of mainly three steps. First, a brain parenchymal region was segmented based on brain model matching. Second, a 3D fuzzy membership map for a cerebral cortical region was created by applying a fuzzy c-means (FCM) clustering algorithm to T1-weighted MR images. Third, cerebral cortical thickness was three- dimensionally measured on each cortical surface voxel by using a localized gradient vector trajectory in a fuzzy membership map. Spherical models with 3 mm artificial cortical regions, which were produced using three noise levels of 2%, 5%, and 10%, were employed to evaluate the proposed method. We also applied the proposed method to T1-weighted images obtained from 20 cases, i.e., 10 clinically diagnosed AD cases and 10 clinically normal (CN) subjects. The thicknesses of the 3 mm artificial cortical regions for spherical models with noise levels of 2%, 5%, and 10% were measured by the proposed method as 2.953 ± 0.342, 2.953 ± 0.342 and 2.952 ± 0.343 mm, respectively. Thus the mean thicknesses for the entire cerebral lobar region were 3.1 ± 0.4 mm for AD patients and 3.3 ± 0.4 mm for CN subjects, respectively (p < 0.05). The proposed method could be feasible for measuring the 3D cerebral cortical thickness on individual cortical surface voxels as an atrophy feature in AD.
文摘有源中点钳位型ANPC(active neutral-point-clamped)三电平结构可以优化开关器件的损耗分布,在大功率电机驱动系统应用中更具优势。为提高低开关频率运行条件下驱动系统的性能,研究了多模式同步空间矢量脉宽调制SSVPWM(synchronous space vector PWM)切换策略,针对不同同步空间脉宽调制模式之间切换时产生的电流与转矩冲击问题,提出1种基于脉冲插入的ANPC三电平逆变器的多模式SSVPWM切换策略。通过对电机输出的定子磁链进行重构,在线计算切换处的定子磁链偏差,并在切换时刻结合ANPC冗余零状态选择,以插入电压脉冲方式对其进行补偿,实现了不同模式之间的平稳过渡。仿真和实验验证了所提策略的正确性和有效性。
基金ItemSponsored by National Natural Science Foundation of China (50474015)
文摘Using the twin shear stress yield criterion, the surface integral of the co-line vectors, and the integration depending on upper limit, Kobayashi＇s three-dimensional velocity field of rolling was analyzed and an analytical expression of rolling torque and single force was obtained. Through redoing the same experiment of rolling pure lead as Sims, the calculated results by the above expression were compared with those of Kobayashi and Sims formulae. The results show that the twin shear stress yield criterion is available for rolling analysis and the calculated results by the new formula are a little higher than those by Kobayashi and Sims ones if the reduction ratio is less than 30%.
