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
Currently, for some complex plastic deformations, the analytical solution can not be obtained by using Mises yield criterion, because Mises yield criterion is nine dimensions, the velocity field is complex, and the so...Currently, for some complex plastic deformations, the analytical solution can not be obtained by using Mises yield criterion, because Mises yield criterion is nine dimensions, the velocity field is complex, and the solving methods are not innovative. Corresponding solutions of these problems are that yield criterion is linearized to reduce the variable numbers, and the velocity field and the solving methods are reasonably simplified, respectively. In this paper, a new linear yield criterion--mean yield（MY） criterion and inner-product of strain rate vector are used to analytically solve 3D forging taking into account bugling of sides. The velocity field is expressed as a vector in three dimensions, and rotation and divergence are applied to confirm that the velocity field is kinematically admissible. Then, the corresponding strain rate tensor of the velocity field is transformed into principal one by making the determinant of coefficients of the tensor cubic equation be zero. By using MY criterion, the plastic power is term by term integrated and summed according to inner-product of strain rate vector. An upper bound analytical solution is obtained for the forging, and verified by a pure lead press test. The test result turns out that the total pressure calculated by MY criterion is higher by 2.5%-15% than measuring value. In addition, a measuring formula of bulging parameter （a） is proposed, but the values of a measured by the formula are lower than those optimized by the golden section search. The total pressure calculated by MY criterion is compared with the ones by twin shear, Trasca yield, and Mises yield criterion. The comparing result shows that the total pressure calculated by MY criterion is slightly higher than the mean value of that by twin shear and Trasca yield criterion, and lower than that by Mises yield criterion, but more close to that by Mises yield criterion compared with that by other two. The proposed analytical solving methods can be effectively used to other complex plastic deformation, simplifying the solving process and obtaining the reasonable results.展开更多
After briefly introducing Akhtarshenas, concurrence vector and subvector for describing many-body entanglement, we investigate the entanglement formation for a system which contains three bodies, i.e. two identical at...After briefly introducing Akhtarshenas, concurrence vector and subvector for describing many-body entanglement, we investigate the entanglement formation for a system which contains three bodies, i.e. two identical atoms and a single- model cavity field, in the Tavis-Cummings model by calculating the concurrences. The results show that the coupling strength between two atoms, the decay cavity and the atomic spontaneous emission can change the entanglement of formation according to different modes： these factors destroy periodicity and symmetry of all concurrences, and that the coupling strength of two atoms does not change the peak value of concurrence （C）, but the strength of decay cavity and the atomic spontaneous emission decline in the peak value of concurrence （C） and the latter is more serious than the former under the same strengths. The concurrence vector and subvector are a useful measure of entanglement for a pure state of the many-body system, in that it can give novel pictures about the entanglements for the entire system and between its inner bodies.展开更多
A novel three-dimensional holographic vector of atomic interaction field（3D-HoVAIF） was used to describe the chemical structures of 23 benzoxazinone derivatives as antithrombotic drugs.Here a quantitative structure ...A novel three-dimensional holographic vector of atomic interaction field（3D-HoVAIF） was used to describe the chemical structures of 23 benzoxazinone derivatives as antithrombotic drugs.Here a quantitative structure activity relationship（QSAR） model was built by partial least-squares（PLS） regression.The estimation stability and prediction ability of the model were strictly analyzed by both internal and external validations.The correlation coefficients of established PLS model,leave-one-out（LOO） cross-validation,and predicted values versus experimental ones of external samples were R2=0.899,RCV2=0.854 and Qext2=0.868,respectively.These values indicated that the built PLS model had both favorable estimation stability and good prediction capabilities.Furthermore,the satisfactory results showed that 3D-HoVAIF could preferably express the information related to the biological activity of benzoxazinone derivatives.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.
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%.
基金supported by National Natural Science Foundation of China (Grant No. 50474015)State Key Laboratory of Rolling and Automation(RAL) Self-determination Science Foundation of UK (Grant No. RAL_SD_2008_2)
文摘Currently, for some complex plastic deformations, the analytical solution can not be obtained by using Mises yield criterion, because Mises yield criterion is nine dimensions, the velocity field is complex, and the solving methods are not innovative. Corresponding solutions of these problems are that yield criterion is linearized to reduce the variable numbers, and the velocity field and the solving methods are reasonably simplified, respectively. In this paper, a new linear yield criterion--mean yield（MY） criterion and inner-product of strain rate vector are used to analytically solve 3D forging taking into account bugling of sides. The velocity field is expressed as a vector in three dimensions, and rotation and divergence are applied to confirm that the velocity field is kinematically admissible. Then, the corresponding strain rate tensor of the velocity field is transformed into principal one by making the determinant of coefficients of the tensor cubic equation be zero. By using MY criterion, the plastic power is term by term integrated and summed according to inner-product of strain rate vector. An upper bound analytical solution is obtained for the forging, and verified by a pure lead press test. The test result turns out that the total pressure calculated by MY criterion is higher by 2.5%-15% than measuring value. In addition, a measuring formula of bulging parameter （a） is proposed, but the values of a measured by the formula are lower than those optimized by the golden section search. The total pressure calculated by MY criterion is compared with the ones by twin shear, Trasca yield, and Mises yield criterion. The comparing result shows that the total pressure calculated by MY criterion is slightly higher than the mean value of that by twin shear and Trasca yield criterion, and lower than that by Mises yield criterion, but more close to that by Mises yield criterion compared with that by other two. The proposed analytical solving methods can be effectively used to other complex plastic deformation, simplifying the solving process and obtaining the reasonable results.
文摘After briefly introducing Akhtarshenas, concurrence vector and subvector for describing many-body entanglement, we investigate the entanglement formation for a system which contains three bodies, i.e. two identical atoms and a single- model cavity field, in the Tavis-Cummings model by calculating the concurrences. The results show that the coupling strength between two atoms, the decay cavity and the atomic spontaneous emission can change the entanglement of formation according to different modes： these factors destroy periodicity and symmetry of all concurrences, and that the coupling strength of two atoms does not change the peak value of concurrence （C）, but the strength of decay cavity and the atomic spontaneous emission decline in the peak value of concurrence （C） and the latter is more serious than the former under the same strengths. The concurrence vector and subvector are a useful measure of entanglement for a pure state of the many-body system, in that it can give novel pictures about the entanglements for the entire system and between its inner bodies.
基金supported by the Natural Science Foundation of Shaanxi Province (2009JQ2005)Foundation of Educational Commission of Shaanxi Province (09JK358) Graduate Innovation Fund of Shaanxi University of Science and Technology
文摘A novel three-dimensional holographic vector of atomic interaction field（3D-HoVAIF） was used to describe the chemical structures of 23 benzoxazinone derivatives as antithrombotic drugs.Here a quantitative structure activity relationship（QSAR） model was built by partial least-squares（PLS） regression.The estimation stability and prediction ability of the model were strictly analyzed by both internal and external validations.The correlation coefficients of established PLS model,leave-one-out（LOO） cross-validation,and predicted values versus experimental ones of external samples were R2=0.899,RCV2=0.854 and Qext2=0.868,respectively.These values indicated that the built PLS model had both favorable estimation stability and good prediction capabilities.Furthermore,the satisfactory results showed that 3D-HoVAIF could preferably express the information related to the biological activity of benzoxazinone derivatives.
