Applications of the method of three-dimensional projection of a molecule in quantitative structure-activity relationship of phenol derivatives

Five variables for phenol derivatives were calculated by molecular projection in three-dimensional space which were combined with eight quantum-chemical parameters and three Am indices. These variables were selected by using leaps-and-bounds regression analysis. Multiple linear regression analysis and artificial neural networks' were performed, and the results obtained by using. artificial neural networks are superior than that obtained by using multiple linear regression.

Correlation analysis of the structures and pK(a) values of carboxylic acids

The quantum-chemical descriptors were used for QSPR study of the structures of carboxylic acids and their pK(a) values. The algorithm of "Leaps and Bounds" regression was performed for selection of the variables. The CoMFA method was carried out for 3D-QSPR. As the introduction of the charge of oxygen atom(Q(2)), the results obtained by CoMFA were improved greatly.

Applications of generalized torsion angles in studies on quantitative structure-activity relationship

In this article, generalized torsion angles of derivatives of 1-[(2-hydroxyethoxy)methy1]-6(phenylthio)thymine(HEPT) were calculated, which include abundant three dimensional information of molecules. Molecular similarity matrix was built based on the calculated generalized torsion angles. These similarities were taken as the new variables, and the new variables were selected by using Leaps-and-Bounds regression analysis. Multiple regression analysis and neural networks were performed, and the satisfactory results were achieved by using the neural networks.

Correlation analysis of the structures and gas-liquid chromatographic retention indices of amines

Quantitative structure-retention relationship(QSRR) was studied for amines to gas-liquid chromatography on three stationary phases of different polarities with the topological indices A(m) (A(m1), A(m2), A(m3)) and gravitational index GI. The algorithm of "Leaps and Bounds" was performed for selection of the variables. And the multi-regression and the quasi-Newton neural networks were employed for the calculation with better results.

Comparison of different methods for variable selection

In chemistry for chemical analysis of a multi-component sample or quantitative structure-activity/property relationship (QSAR/QSPR) studies, variable selection is a key step. In this study, comparisons between different methods were performed. These methods include three classical methods such as forward selection, backward elimination and stepwise regression; orthogonal descriptors; leaps-and-bounds regression and genetic algorithm. Thirty-five nitrobenzenes were taken as the data set. From these structures quantum chemical parameters, topological indices and indicator variable were extracted as the descriptors for the comparisons of variable selections. The interesting results have been obtained. (C) 2001 Elsevier Science B.V. All rights reserved.

Prediction of C-13-nuclear magnetic resonance chemical shifts for aliphatic amines

Prediction of C-13-nuclear magnetic resonance chemical shifts for aliphatic amines is performed. The topological, geological and electronic descriptors are generated. To reduce the variables, the best subsets of the descriptors are obtained by using leaps-and-bounds regression analysis. The model is achieved using multiple regression with satisfactory results.

Classification of valence changes of trivalent rare earth ions in alkaline earth borates using artificial neural networks

The investigations of classification on the valence changes from RE3+ to RE2+ (RE = Eu, Sm, Yb, Tm) in host compounds of alkaline earth berate were performed using artificial neural networks (ANNs). For comparison, the common methods of pattern recognition, such as SIMCA, KNN, Fisher discriminant analysis and stepwise discriminant analysis were adopted. A learning set consisting of 24 host compounds and a test set consisting of 12 host compounds were characterized by eight crystal structure parameters. These parameters were reduced from 8 to 4 by leaps and bounds algorithm. The recognition rates from 87.5 to 95.8% and prediction capabilities from 75.0 to 91.7% were obtained. The results provided by ANN method were better than that achieved by the other four methods. (C) 1999 Elsevier Science B.V. All rights reserved.

CALCULATIONS OF THE EIGENVALUES OF PURE QUADRUPOLE INTERACTION IN MOSSBAUER-EFFECT STUDIES

Two approximate formulae to calculate the eigenvalues of pure quadrupole interaction in Mossbauer effect studies have been proposed and the eigenvalue coefficients in the formulae have been given for various excited states and ground states of the nucleus with different spin. All the eigenvalues of pure quadrupole interaction between both excited state and ground state of nucleus with spin I = 3/2 divided-by 9/2 and the electric-field gradient with different asymmetry parameter (eta = 0 divided-by 1.0) have been calculated by these formulae. The results show that the accuracies in all the calculations are more satisfactory or same in comparison with those obtained by the formula of Shenoy and Dunlap, especially when the asymmetry parameter of electric-field gradient is larger than 0.8 for the nucleus with spin I = 5/2.

网络控制系统稳定性的图理论

针对具有有界时延和数据包丢失的网络控制系统,提出了一种新的稳定性判据.基于Lyapunov方法和图论理论,给出非线性离散和连续网络控制系统渐近稳定的充分条件,获得保持这两类系统稳定的最大允许时延界,得到控制器设计方法.并且,利用区间矩阵的谱特征,给出网络控制系统区间稳定的充分条件.设计算法,获得比例积分反馈控制器增益.算例表明所提方法的有效性。

有限元结构动力分析的广义特征值的神经计算

广义特征值问题是结构动力分析计算的关键之一.应用Reyle igh极小值原理,将神经网络的能量函数的极小点对应于广义特征值问题的最小特征值所对应的特征向量,在神经网络朝着能量函数极小点运动的同时得到了最小特征值所对应的特征向量的精确解答.从特征值的变分特性出发,给出了基于罚函数法的其他特征值的神经网络求解方案,从而在理论上给出了广义特征值问题的所有特征值的神经网络求解方法.仿真计算表明,该方法正确、有效可行.

中低纬度变化磁场的暴时特征研究

Magnetic storm is a kind of severe disturbances in the whole solar-earth electromagnetic space. It has significant effects on communication, electric power, oil transport pipe and human activities in space. Therefore, magnetic storms are worth for applications systems, not only being a favorable issue for scientists. In this paper, the spatial and temporal distributions of the magnetic fields produced by the magnetosphere-ionosphere current systems during storms are studied. Four parts are included in this paper decomposion of different disturbances with different origins, topological structure of the ring current, the asymmetric characteristics of the ring current, and the statistic peculiarities of the day-to-day variability (DTD) of Sq. 1 The decomposition of magnetic disturbances at mid-low latitudes and its evolutions during storms Transient variations in the geomagnetic field recorded at mid-low latitudes mainly include the storm-time variation (Dst), solar quiet daily variation (Sq) and disturbance daily variation (SD). With the data of the geomagnetic meridian chain observatories in China, 25 storms during the period of 1997 to 1999 have been analyzed. According to the features of different variations, a method of “three-steps decomposition” is developed by using the method of Natural Orthogonal Components (NOC), Correlation Analysis and Fourier Analysis to separate those three components in turn. The results show that, the first eigenmode by the MNOC clearly describing the special distribution and temporal evolution of storm-time variation, in addition, Correlation Analysis and Fourier Analysis offer a useful method to extract the Sq and SD variations. The latitudinal shift of the Sq current focus seems to be the principal reason of the day-to-day variaitons in the daily range of Sq. The magnitude of SD reaches a maximum during the main phase, and then gradually decreases. 2 The topology structure of the ring current during storms Both the mechanism of the ring current and the geomagnetic data suggest that the central plane of the ring current is declining to the geomagnetic equator plane with a tilt angle δ. Using the H and Z component data at two stations in a meridian chain, we deduce a new parameter describing the invariable peculiarity of different storms. Then the δ angle is calculated by using the data from a meridian chain and tested with the ERC model. Finally the deduced tilt angles are used to modify Dst index. 3 The asymmetric characteristics of the ring current during storms The variations of the geomagnetic field at mid-low latitudes show a significant dawn-dusk asymmetry, resulting from the superposition of the fields from the symmetric ring current and the partial ring current. On the basis of the data from the 20°E, 30°E meridian chains and 30°N latitudinal chain, the dawn-dusk asymmetry is investigated by using three methods, namely, statistic analysis, ring current model calculation and typical event analysis. This characteristic implies the asymmetry of the spatial distribution of the ring current. In addition, during the main phase after the sudden commencement (SC), H field increases and reaches maximum around noontime, implying the effect of the Chapman-Ferraro current. 4 The statistic characteristics of the day-to-day variability and its mechanism The day-to-day variability of the geomagnetic Sq field is studied by using the magnetic data from a meridian chain of magnetometers along 120° E longitude. The method of NOC is applied to separate the Sq variation from complicated disturbances. The first eigenmode with the largest eigenvalue represents fairly well the Sq variation with a conspicuous day-to-day variability in the daily range. For the stations on the same north- or south-side of the Sq current system focus, the day-to-day variations show a positive correlation. In contrast, for the stations on the different sides of the Sq focus, they show a negative correlation, suggesting an important role of latitudinal shift of the Sq current system focus to the day-to-day variability of the Sq daily range. The Sq daily range is correlated with the magnetic indices Ap and Dst in a peculiar way: on some severe disturbed days, noticeably enhancements of the Sq are observed, implying increases of the ionospheric conductivities and/or tidal wind velocities; on other severe disturbed days, however, dramatically reduced Sq variations occur, suggesting dominant effects of the ‘disturbance dynamo’ process.

工作幸福感的结构、测量及作用机制

With the emergence and development of positive psychology, happiness has been the focus of academia and business. However, there is no uniform measure of happiness, because of many different theories of happiness, which are not compatible with others. It bounds the further development of happiness theory. It is also the same with the research of work well-being, which refers to the emotional experience and quality of psychological functioning of employee in the workplace. Subjective well-being (SWB) and psychological well-being (PWB) are two major theories of happiness. Prior research has demonstrated the integration of these two theories theoretically, but still needs more empirical support. Besides, in line with the development of positive psychology, a body of knowledge about positive leadership is advocated. Transformational leadership is treated as one kind of positive leadership, since it emphasizes the leader’s motivational and elevating effect on followers. But the extent to which the transformational leadership can enhance work well-being, and what the mechanism is, these are the questions need to be explored. Based on the integration of SWB and PWB, this research tried to investigate the structure, measurement and mechanism of work well-being, and combining with the theory of transformational leadership, this study also tried to investigate the relationship between transformational leadership and work well-being. The structure and measurement of work well-being, the relationships between work well-being and job characteristics (including job resources and job demands), the relationships among transformational leadership, job resources, work well-being and corresponding outcomes, the relationships among transformational leadership, job demands, work well-being and corresponding outcomes, and the relationships among transformational leadership, group job characteristics, group work well-being and corresponding group outcomes were explored by using content analysis, Subject Matter Experts (SMEs) discussion, and structural questionnaire surveys. More than 7000 subjects were surveyed, and Explore Factor Analysis (EFA), Confirm Factor Analysis (CFA), Structural Equation Modeling (SEM), Hierarchical Linear Modeling (HLM) and other statistics methods were used. The following is the major conclusions. Firstly, work well-being is a two high-order factors structure, which includes affective well-being (AWB) and cognitive well-being (CWB). AWB is similar to SWB, and CWB is similar to PWB. Besides, the construct of AWB includes sub-dimensions of positive emotional experience and negative emotional experience. And the construct of CWB consists of work autonomy, personal growth, work competent, and work significance. Secondly, the relationships between job characteristics and AWB and CWB are different. On one hand job demands are directly related to AWB, and are indirectly related to CWB through the full mediation of AWB, on the other job resources are directly related to CWB, and are indirectly related to AWB through the full mediation of CWB, which means AWB and CWB reciprocally influences each other in the model of job demands-resources. These results were concluded as the process model of work well-being. Thirdly, AWB and CWB are positively related to many workplace outcomes, including job satisfaction, group satisfaction, organizational commitment, turnover intention, job performance, organizational citizenship behavior (OCB), and general psychological health and general physiological health. Fourthly, transformational leadership is indirectly related to CWB through the full mediation of job resources, and is related to AWB through the partial mediation of job demands. Meanwhile, transformational leadership is related to many workplace outcomes through the mediation of job characteristics and work well-being. These results implied that transformational leadership is indeed one kind of positive leadership. Fifthly, in the group level, transformational leadership is indirectly related to group CWB through the full mediation of group job resources, and is related to group AWB through the full mediation of group job demands. Group AWB has positive influence on group CWB, but not vice versa. Group job characteristics and group work well-being fully mediate the relationships between transformational leadership and intragroup cooperation and group performance.