The hesitancy fuzzy graphs(HFGs),an extension of fuzzy graphs,are useful tools for dealing with ambiguity and uncertainty in issues involving decision-making(DM).This research implements a correlation coefficient meas...The hesitancy fuzzy graphs(HFGs),an extension of fuzzy graphs,are useful tools for dealing with ambiguity and uncertainty in issues involving decision-making(DM).This research implements a correlation coefficient measure(CCM)to assess the strength of the association between HFGs in this article since CCMs have a high capacity to process and interpret data.The CCM that is proposed between the HFGs has better qualities than the existing ones.It lowers restrictions on the hesitant fuzzy elements’length and may be used to establish whether the HFGs are connected negatively or favorably.Additionally,a CCMbased attribute DM approach is built into a hesitant fuzzy environment.This article suggests the use of weighted correlation coefficient measures(WCCMs)using the CCM concept to quantify the correlation between two HFGs.The decisionmaking problems of hesitancy fuzzy preference relations(HFPRs)are considered.This research proposes a new technique for assessing the relative weights of experts based on the uncertainty of HFPRs and the correlation coefficient degree of each HFPR.This paper determines the ranking order of all alternatives and the best one by using the CCMs between each option and the ideal choice.In the meantime,the appropriate example is given to demonstrate the viability of the new strategies.展开更多
The iterative formulas of inbreeding and relationship coefficients were put forward by using numerator elationship. It is suitable for any none - generation - overlap pedigree. The inbreeding and relationship coeffi- ...The iterative formulas of inbreeding and relationship coefficients were put forward by using numerator elationship. It is suitable for any none - generation - overlap pedigree. The inbreeding and relationship coeffi- ient of offsprings can be calculated by those of parents. The deducing process of numerator relationship is simple and clear comparing with path analysis. An example shows the usage of these formulas.展开更多
It is not reasonable to estimate the average relationship degree in statistics by using the mean of relationship coefficients between the individuals in a animal population.According to different usage of relationship...It is not reasonable to estimate the average relationship degree in statistics by using the mean of relationship coefficients between the individuals in a animal population.According to different usage of relationship coefficient,the estimation method of average relationship coefficient in animal population was disscussed by using Z transformation or CSC transformation,respectively,when relationship coefficient shows relationship degree or probability.展开更多
In this paper, the authors numerically analyzed the analytical relationships between angstrom coefficients and optical properties of aerosols to the existing data extracted from OPAC at the spectral length of 0.25 μm...In this paper, the authors numerically analyzed the analytical relationships between angstrom coefficients and optical properties of aerosols to the existing data extracted from OPAC at the spectral length of 0.25 μm to 2.5 μm at eight relative humidity for desert, urban, marine clean and continental clean aerosols. That is apart from their relationships with the wavelength that was determined, in this paper their relation with respect to aerosols’ type and RHs are determined. The properties extracted are scattering, absorption, and extinction coefficients and single scattering albedo. The results showed that the extinction and single scattering albedo are correct for all the aerosols but single scattering co-albedo is satisfied for only sahara and continental clean.展开更多
Precisely quantifying the strength of the proximal femur and accurately assessing hip fracture risk would enable those at high risk to be identified so that preventive interventions could be taken.Development of bette...Precisely quantifying the strength of the proximal femur and accurately assessing hip fracture risk would enable those at high risk to be identified so that preventive interventions could be taken.Development of better measures of femoral strength using the clinically展开更多
New descriptors were constructed and structures of some oxygen-containing organic compounds were parameterized. The multiple linear regression(MLR) and partial least squares regression(PLS) methods were employed t...New descriptors were constructed and structures of some oxygen-containing organic compounds were parameterized. The multiple linear regression(MLR) and partial least squares regression(PLS) methods were employed to build two relationship models between the structures and octanol/water partition coefficients(LogP) of the compounds. The modeling correlation coefficients(R) were 0.976 and 0.922, and the "leave one out" cross validation correlation coefficients(R(CV)) were 0.973 and 0.909, respectively. The results showed that the structural descriptors could well characterize the molecular structures of the compounds; the stability and predictive power of the models were good.展开更多
The n-octanol/water partition coefficients (lgKow) of 18 substituted anilines were determined at 25 ℃ by shake-flask method. The geometrical optimization of substituted anilines has been performed at B3LYP/6-311G^...The n-octanol/water partition coefficients (lgKow) of 18 substituted anilines were determined at 25 ℃ by shake-flask method. The geometrical optimization of substituted anilines has been performed at B3LYP/6-311G^** level with Gaussian98 program, and the molecular surface areas of substituted anilines were calculated using ChemOffice 2004 program. The calculated structural parameters of substituted anilines were used as theoretical descriptors and the two-parameter (molecular surface area (MA) and the energy of the highest occupied molecular orbital (EaoMo)) quantitative structure-property relationship (QSPR) model of lgKow for substituted aniline with molecular structural parameters was developed by multi-linear regression method. The regression coefficient square (r^2) is 0.990 and the standard deviation SE 0.109. The model was validated by variance inflation factors (VIF) and t-test, and the results show that there exists small self-correlation between variables of the model with perfect stability. The model gives results in good qualitative agreement with experimental data. At last, the model was applied to predict lgKow values of five substituted anilines whose lgKow values have not been determined experimentally.展开更多
Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G* level by density functional theory (DFT) method. The structural parameters were obtained and significant correlation betwee...Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G* level by density functional theory (DFT) method. The structural parameters were obtained and significant correlation between the C1 substitution position and some structural parameters was found. Consequently, the number of C1 substitution positions was taken as theoretical descriptors to establish two novel QSPR models for predicting lgKow and -lgSw of all PCDD congeners. The two models achieved in this work contain two variables (Na and Nβ), of which r = 0.9312, 0.9965 and SD = 0.27, 0.12 respectively, and t values are all large. The variation inflation factors (VIF) of variables in the two models herein are both less than 5.0, suggesting high accuracy of the lgKow and -lgSw predicting models, and the results of cross-validation test also show that the two models exhibit optimum stability and good predictive power. By comparison, the correlation and predictive ability of the present work are more advantageous than those obtained using semi-empirical AM1 and GC-RI methods.展开更多
Quantum chemistry parameters of 28 alkyl(1-phenylsulfonyl) cycloalkane-carboxy-lates were computed at the 6-31G* level in fully optimal manner using B3LYP method of density functional theory (DFT). With GQSARF2.0...Quantum chemistry parameters of 28 alkyl(1-phenylsulfonyl) cycloalkane-carboxy-lates were computed at the 6-31G* level in fully optimal manner using B3LYP method of density functional theory (DFT). With GQSARF2.0 program, the correlation equations that can predict n-octanol/water partition coefficient (lgKow) were developed using the structural and thermodynamic parameters of 28 alkyl(1-phenylsulfonyl) cycloalkane-carboxylates with experimental data of lgKow as theoretical descriptors; the correlation coefficient (R^2) was 0.9452 and the cross-validation squared correlation coefficient (Rcv^2) 0.9312. Furthermore, a four-variable model from MEDV was obtained, of which R2 = 0.9497 and Rov^2 =0.9388. The models were validated by variance inflation factor (VIF) and t-test. Cross-validation indicates that the correlation and predicting ability of the model based on both DFT method and MEDV are more advantageous than those obtained from semi-empirical AM1 method.展开更多
Optimized calculation of 35 dialkyl phenyl phosphate compounds (OPs) was carded out at the B3LYP/6-31G^* level in Gaussian 98 program. Based on the theoretical linear solvation energy relationship (TLSER) model, ...Optimized calculation of 35 dialkyl phenyl phosphate compounds (OPs) was carded out at the B3LYP/6-31G^* level in Gaussian 98 program. Based on the theoretical linear solvation energy relationship (TLSER) model, the obtained parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting n-octanol/water partition coefficients (lgKow) of OPs. The new model achieved in this work contains three variables, i.e., molecular volume (Vm), dipole moment of the molecules (μ) and enthalpy (H^0). For this model, R^2 = 0.9167 and SD = 0.31 at large t values. In addition, the variation inflation factors (VIF) of variables are all close to 1.0, suggesting high accuracy of the predicting model. And the results of cross-validation test (q^2 = 0.8993) and method validation also showed the model of this study exhibited optimum stability and better predictive power than that from semi-empirical method. The model achieved can be used to predict IgKow of congeneric compounds.展开更多
Morphology and biomechanics of the coronary arteries have been studied in the human and common experimental animals since 1979. The types of the coronary distribution, the artery-vein relationship,and the intramural v...Morphology and biomechanics of the coronary arteries have been studied in the human and common experimental animals since 1979. The types of the coronary distribution, the artery-vein relationship,and the intramural vascular changes and the coronary colla展开更多
The morphology evolution of zinc continuous electrodeposits with nano-sized crystals on the ferrite substrate has been studied by in-situ scanning tunnel spectroscopy (STM). It is found that the morphology of zinc ele...The morphology evolution of zinc continuous electrodeposits with nano-sized crystals on the ferrite substrate has been studied by in-situ scanning tunnel spectroscopy (STM). It is found that the morphology of zinc electrodeposits varies from initial granules with a size of about 30nm to layered platelets with increasing deposition time. Meanwhile, the crystal structure of the zinc electrodeposits is identified to be hexagonal η-phase by X-ray diffraction. The orientation relationship between zinc crystals and the substrate surface can be interpreted in terms of the misfit and the atomic correspondence of the interphase boundary between the η-phase deposits and α-Fe substrate.展开更多
Octanol/water partition coefficient (Kow) is a crucial property for evaluating the environmental behavior and fate of organic compound. Herein, some quantitative structure-property relationship (QSPR) studies were...Octanol/water partition coefficient (Kow) is a crucial property for evaluating the environmental behavior and fate of organic compound. Herein, some quantitative structure-property relationship (QSPR) studies were performed to estimate and predict the lgK ow of substituted anilines. 2D method (multiple linear regression, MLR) and 3D method (comparative molecular field analysis, CoMFA) were applied in this study. Successful 2D and 3D models yielded the correlation coefficient (R2) values of 0.981 and 0.966 and the Leave-One-Out (LOO) cross-validated correlation coefficient (q2) values of 0.933 and 0.820, respectively. The developed models have a highly predictive ability in both internal and external validation. In addition, the results were interpreted in terms of physical and chemical meanings of descriptors and field contribution maps. It showed that the steric and electrostatic properties are the primary factors that govern the lgK ow of substituted anilines. The information obtained from the QSPR models would be helpful to the interpretation of structural features pertinent to the lgK ow of substituted anilines, which may be helpful in estimating the organic compounds' potential harm to the environment.展开更多
In order to quantify the characteristics of the surface of jointed rock mass,new equipment,the three-dimensional laser surface topography instrument,was used to accurately measure surface morphology of joints.Scan pic...In order to quantify the characteristics of the surface of jointed rock mass,new equipment,the three-dimensional laser surface topography instrument,was used to accurately measure surface morphology of joints.Scan pictures and parameters were obtained to describe the rock joint surface characteristics,for example,the height frequency of surface,and mean square roughness.Using the method of fractal dimension,the values of joint roughness coefficient(JRC) were calculated based on the above parameters.It could access to the joint surface rock sample morphology of the main parameters of characteristic.The maximum peak height is 2.692 mm in the test joint plane.The maximum profile height is 4.408 mm.JRC value is 6.38 by fractal dimension computing.It belongs to the smooth joint surface.The results show that it is a kind of the effective method to quantitatively evaluate the surface topography by the three-dimensional laser surface topography instrument and the fractal dimension method.According to the results,during the process of underground large-scale mining,safe measures to prevent slip failure of the joint plane by controlling surface tension and shear mechanical response were proposed.展开更多
基金This research work supported and funded was provided by Vellore Institute of Technology.
文摘The hesitancy fuzzy graphs(HFGs),an extension of fuzzy graphs,are useful tools for dealing with ambiguity and uncertainty in issues involving decision-making(DM).This research implements a correlation coefficient measure(CCM)to assess the strength of the association between HFGs in this article since CCMs have a high capacity to process and interpret data.The CCM that is proposed between the HFGs has better qualities than the existing ones.It lowers restrictions on the hesitant fuzzy elements’length and may be used to establish whether the HFGs are connected negatively or favorably.Additionally,a CCMbased attribute DM approach is built into a hesitant fuzzy environment.This article suggests the use of weighted correlation coefficient measures(WCCMs)using the CCM concept to quantify the correlation between two HFGs.The decisionmaking problems of hesitancy fuzzy preference relations(HFPRs)are considered.This research proposes a new technique for assessing the relative weights of experts based on the uncertainty of HFPRs and the correlation coefficient degree of each HFPR.This paper determines the ranking order of all alternatives and the best one by using the CCMs between each option and the ideal choice.In the meantime,the appropriate example is given to demonstrate the viability of the new strategies.
文摘The iterative formulas of inbreeding and relationship coefficients were put forward by using numerator elationship. It is suitable for any none - generation - overlap pedigree. The inbreeding and relationship coeffi- ient of offsprings can be calculated by those of parents. The deducing process of numerator relationship is simple and clear comparing with path analysis. An example shows the usage of these formulas.
基金Foundation item :Financed by the Heilongjiang province natural science fund.(1997- 0 3)
文摘It is not reasonable to estimate the average relationship degree in statistics by using the mean of relationship coefficients between the individuals in a animal population.According to different usage of relationship coefficient,the estimation method of average relationship coefficient in animal population was disscussed by using Z transformation or CSC transformation,respectively,when relationship coefficient shows relationship degree or probability.
文摘In this paper, the authors numerically analyzed the analytical relationships between angstrom coefficients and optical properties of aerosols to the existing data extracted from OPAC at the spectral length of 0.25 μm to 2.5 μm at eight relative humidity for desert, urban, marine clean and continental clean aerosols. That is apart from their relationships with the wavelength that was determined, in this paper their relation with respect to aerosols’ type and RHs are determined. The properties extracted are scattering, absorption, and extinction coefficients and single scattering albedo. The results showed that the extinction and single scattering albedo are correct for all the aerosols but single scattering co-albedo is satisfied for only sahara and continental clean.
基金supported by The HongKong Polytechnic University Research Grants(No.1-BB81)grants from National Natural Science Foundation of China,Nos.10872078 and 10832012
文摘Precisely quantifying the strength of the proximal femur and accurately assessing hip fracture risk would enable those at high risk to be identified so that preventive interventions could be taken.Development of better measures of femoral strength using the clinically
基金supported by the Youth Foundation of Education Bureau,Sichuan Province(13ZB0003)
文摘New descriptors were constructed and structures of some oxygen-containing organic compounds were parameterized. The multiple linear regression(MLR) and partial least squares regression(PLS) methods were employed to build two relationship models between the structures and octanol/water partition coefficients(LogP) of the compounds. The modeling correlation coefficients(R) were 0.976 and 0.922, and the "leave one out" cross validation correlation coefficients(R(CV)) were 0.973 and 0.909, respectively. The results showed that the structural descriptors could well characterize the molecular structures of the compounds; the stability and predictive power of the models were good.
基金This work was supported by the National Natural Science Foundation of China (No. 20737001)
文摘The n-octanol/water partition coefficients (lgKow) of 18 substituted anilines were determined at 25 ℃ by shake-flask method. The geometrical optimization of substituted anilines has been performed at B3LYP/6-311G^** level with Gaussian98 program, and the molecular surface areas of substituted anilines were calculated using ChemOffice 2004 program. The calculated structural parameters of substituted anilines were used as theoretical descriptors and the two-parameter (molecular surface area (MA) and the energy of the highest occupied molecular orbital (EaoMo)) quantitative structure-property relationship (QSPR) model of lgKow for substituted aniline with molecular structural parameters was developed by multi-linear regression method. The regression coefficient square (r^2) is 0.990 and the standard deviation SE 0.109. The model was validated by variance inflation factors (VIF) and t-test, and the results show that there exists small self-correlation between variables of the model with perfect stability. The model gives results in good qualitative agreement with experimental data. At last, the model was applied to predict lgKow values of five substituted anilines whose lgKow values have not been determined experimentally.
基金This work was supported by the National Natural Science Foundation of China (No. 20737001)(2003CB415002)China Postdoctoral Science Foundation (No. 2003033486)
文摘Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G* level by density functional theory (DFT) method. The structural parameters were obtained and significant correlation between the C1 substitution position and some structural parameters was found. Consequently, the number of C1 substitution positions was taken as theoretical descriptors to establish two novel QSPR models for predicting lgKow and -lgSw of all PCDD congeners. The two models achieved in this work contain two variables (Na and Nβ), of which r = 0.9312, 0.9965 and SD = 0.27, 0.12 respectively, and t values are all large. The variation inflation factors (VIF) of variables in the two models herein are both less than 5.0, suggesting high accuracy of the lgKow and -lgSw predicting models, and the results of cross-validation test also show that the two models exhibit optimum stability and good predictive power. By comparison, the correlation and predictive ability of the present work are more advantageous than those obtained using semi-empirical AM1 and GC-RI methods.
基金Supported by the Key Program of National Natural Science Foundation of China (No. 20737001)the National Science Foundation for Post-doctoral Scientists of China (No. 2003033486)
文摘Quantum chemistry parameters of 28 alkyl(1-phenylsulfonyl) cycloalkane-carboxy-lates were computed at the 6-31G* level in fully optimal manner using B3LYP method of density functional theory (DFT). With GQSARF2.0 program, the correlation equations that can predict n-octanol/water partition coefficient (lgKow) were developed using the structural and thermodynamic parameters of 28 alkyl(1-phenylsulfonyl) cycloalkane-carboxylates with experimental data of lgKow as theoretical descriptors; the correlation coefficient (R^2) was 0.9452 and the cross-validation squared correlation coefficient (Rcv^2) 0.9312. Furthermore, a four-variable model from MEDV was obtained, of which R2 = 0.9497 and Rov^2 =0.9388. The models were validated by variance inflation factor (VIF) and t-test. Cross-validation indicates that the correlation and predicting ability of the model based on both DFT method and MEDV are more advantageous than those obtained from semi-empirical AM1 method.
基金the State Science Foundation of China (No. 20477018)
文摘Optimized calculation of 35 dialkyl phenyl phosphate compounds (OPs) was carded out at the B3LYP/6-31G^* level in Gaussian 98 program. Based on the theoretical linear solvation energy relationship (TLSER) model, the obtained parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting n-octanol/water partition coefficients (lgKow) of OPs. The new model achieved in this work contains three variables, i.e., molecular volume (Vm), dipole moment of the molecules (μ) and enthalpy (H^0). For this model, R^2 = 0.9167 and SD = 0.31 at large t values. In addition, the variation inflation factors (VIF) of variables are all close to 1.0, suggesting high accuracy of the predicting model. And the results of cross-validation test (q^2 = 0.8993) and method validation also showed the model of this study exhibited optimum stability and better predictive power than that from semi-empirical method. The model achieved can be used to predict IgKow of congeneric compounds.
文摘Morphology and biomechanics of the coronary arteries have been studied in the human and common experimental animals since 1979. The types of the coronary distribution, the artery-vein relationship,and the intramural vascular changes and the coronary colla
基金This work was financially supported by National Natural Science Founds of China (No.59971008).
文摘The morphology evolution of zinc continuous electrodeposits with nano-sized crystals on the ferrite substrate has been studied by in-situ scanning tunnel spectroscopy (STM). It is found that the morphology of zinc electrodeposits varies from initial granules with a size of about 30nm to layered platelets with increasing deposition time. Meanwhile, the crystal structure of the zinc electrodeposits is identified to be hexagonal η-phase by X-ray diffraction. The orientation relationship between zinc crystals and the substrate surface can be interpreted in terms of the misfit and the atomic correspondence of the interphase boundary between the η-phase deposits and α-Fe substrate.
基金Supported by the NNSF of China (No. 20737001)Program for Environment Protection in Jiangsu Province (201140)
文摘Octanol/water partition coefficient (Kow) is a crucial property for evaluating the environmental behavior and fate of organic compound. Herein, some quantitative structure-property relationship (QSPR) studies were performed to estimate and predict the lgK ow of substituted anilines. 2D method (multiple linear regression, MLR) and 3D method (comparative molecular field analysis, CoMFA) were applied in this study. Successful 2D and 3D models yielded the correlation coefficient (R2) values of 0.981 and 0.966 and the Leave-One-Out (LOO) cross-validated correlation coefficient (q2) values of 0.933 and 0.820, respectively. The developed models have a highly predictive ability in both internal and external validation. In addition, the results were interpreted in terms of physical and chemical meanings of descriptors and field contribution maps. It showed that the steric and electrostatic properties are the primary factors that govern the lgK ow of substituted anilines. The information obtained from the QSPR models would be helpful to the interpretation of structural features pertinent to the lgK ow of substituted anilines, which may be helpful in estimating the organic compounds' potential harm to the environment.
基金Project(2011QNZT087) supported by the Freedom Explore Program of Central South University of ChinaProject(51074178) supported by the National Natural Science Foundation of China+1 种基金Project(09JJ4025) supported by Hunan Provincial Natural Science Foundation of ChinaProject(2010QZZD001) supported by the Fundamental Research Funds for the Central Universities of China
文摘In order to quantify the characteristics of the surface of jointed rock mass,new equipment,the three-dimensional laser surface topography instrument,was used to accurately measure surface morphology of joints.Scan pictures and parameters were obtained to describe the rock joint surface characteristics,for example,the height frequency of surface,and mean square roughness.Using the method of fractal dimension,the values of joint roughness coefficient(JRC) were calculated based on the above parameters.It could access to the joint surface rock sample morphology of the main parameters of characteristic.The maximum peak height is 2.692 mm in the test joint plane.The maximum profile height is 4.408 mm.JRC value is 6.38 by fractal dimension computing.It belongs to the smooth joint surface.The results show that it is a kind of the effective method to quantitatively evaluate the surface topography by the three-dimensional laser surface topography instrument and the fractal dimension method.According to the results,during the process of underground large-scale mining,safe measures to prevent slip failure of the joint plane by controlling surface tension and shear mechanical response were proposed.