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.

Size dependence of biomass spectra and abundance spectra: the optimal distributions

Based on the hypothesis of self-optimization, we derive four models of biomass spectra and abundance spectra in communities with size-dependent metabolic rates. In Models 1 and 2, the maximum diversity of population abundance in different size classes subject to the constraints of constant mean body mass and constant mean respiration rate is assumed to be the strategy for ecosystems to organize their size structure. In Models 3 and 4, the organizing strategy is defined as the maximum diversity of biomass in different size classes without constraints on mean body mass and subject to the constant mean specific respiration rate of all individuals, i.e. the average specific respiration rate over all individuals of a community or group, which characterizes the mean rate of energy consumption in a community. Models 1 and 2 generate peaked distributions of biomass spectral density whereas Model 3 generates a fiat distribution. In Model 4, the distributions of biomass spectral density and of abundance spectral density depend on the Lagrangian multipler (lambda (2)). When lambda (2) tends to zero or equals zero, the distributions of biomass spectral density and of abundance spectral density correspond to those from Model 3. When lambda (2) has a large negative value, the biomass spectrum is similar to the empirical fiat biomass spectrum organized in logarithmic size intervals. When lambda (2) > 0, the biomass spectral density increases with body mass and the distribution of abundance spectral density is an unimodal curve. (C) 2001 Elsevier Science B.V. All rights reserved.

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。

基于拉格朗日松弛的供应链合作生产计划模型研究

为解决供应链生产计划协调问题,通过市场价格和中间库存因素使供应链上下游企业结合成一个整体,建立一种供应链上下游一体化计划模型,从整体考虑供应链合作计划问题.为获取问题的可行解,采用拉格朗日松弛技术进行优化,为供应链上下游企业在信息共享条件下实现"多赢"目标,提供了理论依据.仿真结果验证了模型和算法的有效性。

深基坑土钉支护机理的现场测试及三维数值模拟研究

Soil nailing is a sort of new support system developed in recent year, and it has already been extensive application in the supporting system of deep-foundation pit . Based on the in situ measured data of hairun mansion deep-foundation pit excavation in Beijing, which include steel bar stress and lateral deformation, the following categories are systematically studied: (1) Magnitude of lateral deformation and displacement distribution vary with time at different excavation depth of deep-foundation pit excavation. Magnitude and distribution of soil nailing force vary with time at different excavation depth of deep-foundation pit excavation. By contract with the in situ measured data, we process the three-dimension numerical simulation of deep-foundation pit excavation with soil nailing support by Fast Lagrangian Analysis of Continua 3D(FLAC~(3D)). By above in situ measurement and studying, we found that the mechanism of soil nailing support is: by stress sharing, stress transmission and diffusion, and displacement restriction, composite soil nailing system can improve the strength and rigidity of soil and decrease the deformation and failure state by enhancing the whole stability of slope.

青藏高原壳幔形变与层圈耦合数值模拟

Based on multi-principle (such as structures, tectonics and kinematics) exploratory data and related results of continental dynamics in the Tibetan plateau, the author reconstructed the geological-geophysical model of lithospherical structure and tectonic deformation, and the kinetics boundary conditions for the model. Then, the author used the numerical scheme of Fast Lagrangian Analysis of Continua (FLAC), to stimulate the possible process of the stress field and deformational field in the Tibetan plateau and its adjacent area, since the convergence-collision between the Indian continent and Eurasia continent about 50Ma ago. With the above-mentioned results, the author discussed the relationship between crustal movement in shallow layer and the deformational process in interior layers, and its possible dynamic constraints in deep. At the end of the paper, an integrative model has been put forward to explain the outline images of crust-mantle deformation and coupling in the Tibetan Plateau. (1) The characteristics of crust-mantle structure of the Tibetan plateau have been shown to be very complex, and vertical and horizontal difference is significant. The general characteristics of crust-mantle of the Tibetan plateau may be that it's layering in depth direction, and shows blocking from south to north and belting from east to west, mainly according to the results of about 20 seismic sections, such as wide-angle seismic profiles, CMP, seismic tomography and so on. (2) The crust had shortened about 2200km, while the shortening is different for different block from south to north in the Tibetan plateau. It is about 11.5mm/a in Himalayan block, about 9.0mm/a in Lhas-Gangdese block, about 7.0mm/a in Qiangtang block and Songpan-Ganzi-Kekexili block, about 8.0mm/a in Kunlun-Qaidam, and about ll.Omm/a in Qilian block, since the convergence-collision between the Indian continent and Eurasia continent about 50Ma ago. Which - in demonstrates the shortening rate decreases from south to north, but this rate increases near the north edge of the Tibetan plateau. The crust thickening rate is about 0.4mm/a in the whole Tibetan plateau; and this rate is about 0.5mm/a in Himalayan block, about 0.4mm/a in Lhas-Gangdese block, about 0.3mm/a in Qiangtang block, about 0.2mm/a in Songpan-Ganzi-Kekexili block and about O.lmm/a in Kunlun-Qaidam-Qilian block, since the convergence-collision between the Indian continent and Eurasia continent about 50Ma ago. This implies that the thickening rate decreases in the blocks of the Tibetan plateau. From south to north, the displacement of eastern boundary in the Tibetan plateau is about 37mm/a in Himalayan block, about 45mm/a in Lhas-Gangdese block, about 47mm/a in Qiangtang block, about 43mm/a in Songpan-Ganzi-Kekexili block, and about 35mm/a in Kunlun-Qaidam-Qilian block, since the collision-matching between the Indian continent and Eurasia continent had happened about 50Ma ago. This implies that the rate of eastward displacement is biggest in the middle of plateau, and decreases to both sides. The transition of S-N compression stress field in Tibetan Plateau, since about 28Ma+ ago, may be caused by two reasons: On one hand, the movement direction of Eurasia continent changed from northward to southward about 28Ma± ago in the northern plateau. On the other hand, the front belt that is located between India continent's and Eurasia continent's convergence-collision, had moved southward to high Himalayan from Indus-Brahmaputra suture almost at the same time in southern plateau. Affected by the stress field, the earlier tectonics rotated clockwise, NE and NW conjugate strike-slip faults developed, and the SN rift formed. This indicated that the EW movement started. The ratio between upper crust and lower crust of different blocks from south to north in the Tibetan plateau during the process of deformation are as following: about 3.5~5:1 in Himalayan block, about 1~5: 3-4 (which is about 1:3o--4 in south and about 4~5:3 in north) in Lhas-Gangdese block, about 1:3~447mm/a in these blocks: Which is located to the north of Banggong-nujiang suture.

边坡动力响应分析及应用研究

As a marginal subject, dynamic responses of slopes is not only an important problem of engineering geology (Geotechnical problem), but also of other subjects such as seismology, geophysics, seismic engineering and engineering seismic and so on. Owning to the gulf between different subjects, it is arduous to study dynamic responses of slopes and the study is far from ripeness. Studying on the dynamic responses of slopes is very important in theories as well as practices. Supported by hundreds of bibliographies, this paper systemically details the development process of this subject, introduces main means to analyze this subject, and then gives brief remarks to each means respectively. Engineering geology qualitative analysis is the base of slopes dynamic responses study. Because of complexity of geological conditions, engineering geology qualitative analysis is very important in slopes stability study, especially to rock slopes with complex engineering geology conditions. Based on research fruits of forerunners, this paper summarizes factors influencing slopes dynamic stability into five aspects as geology background, stratums, rock mass structure, and topography as well as hydrogeology condition. Based on rock mass structure controlling theory, engineering geology model of the slope is grouped into two typical classes, one is model with obvious controlling discontinuities, which includes horizontal bedded slope, bedding slope, anti-dip slope, slide as well as slope with base rock and weathered crust; the other is model without obvious controlling discontinuities, which includes homogeneous soil slope, joint rock mass slope. Study on slope failure mechanism under dynamic force, the paper concludes that there are two effects will appear in slope during strong earthquake, one is earthquake inertia force, the other is ultra pore pressure buildup. The two effects lead to failure of the slope. To different types of slope failure, the intensity of two effects acting on the slope is different too. To plastic flow failure, pore pressure buildup is dominant; to falling rock failure and toppling failure, earthquake inertia force is dominant in general. This paper briefly introduces the principle of Lagrangian element method. Through a lot of numerical simulations with FLAC3D, the paper comprehensively studies dynamic responses of slopes, and finds that: if the slope is low, displacement, velocity and acceleration are linear enlarging with elevation increasing in vertical direction; if the slope is high enough, displacement, velocity and acceleration are not linear with elevation any more, on the other hand, they fluctuate with certain rhythm. At the same time, the rhythm appears in the horizontal direction in the certain area near surface of the slope. The distribution form of isoline of displacement, velocity and acceleration in the section of the slope is remarkably affected by the slope angle. In the certain area near the slope surface, isoline of displacement, velocity and acceleration is parallel to the surface of the slope, in the mean time, the strike direction of the extreraum area is parallel to the surface of the slope too. Beyond this area, the isoline direction and the strike direction of the extremum area turn to horizontal with invariable distance. But the rhythm appearing or not has nothing to with the slope angle. The paper defines the high slope effect and the low slope effect of slopes dynamic responses, discusses the threshold height H^t of the dynamic high slope effect, and finds that AW is proportional to square root of the dynamic elastic moduli El P , at the same time, it is proportional to period Tof the dynamic input. Thus, the discriminant of H^t is achieved. The discriminant can tell us that to a slope, if its height is larger than one fifth of the wavelength, its response regular will be the dynamic high slope effect; on the other hand, its response regular will be the dynamic low slope effect. Based on these, the discriminant of different slopes taking on same response under the same dynamic input is put forward in this paper. At the same time, the paper studies distribution law of the rhythm extremum point of displacement, velocity and acceleration, and finds that there exists relationship of N = int among the slope height H, the number of the rhythm extremum VHlhro) point N and ffthre- Furthermore, the paper points out that if N^l, the response of the slope will be dynamic high slope effect; \fN

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.

Formalizing Triggers: A Learning Model for Finite Spaces

In a recent seminal paper, Gibson and Wexler (1993) take important steps to formalizing the notion of language learning in a (finite) space whose grammars are characterized by a finite number of parameters. They introduce the Triggering Learning Algorithm (TLA) and show that even in finite space convergence may be a problem due to local maxima. In this paper we explicitly formalize learning in finite parameter space as a Markov structure whose states are parameter settings. We show that this captures the dynamics of TLA completely and allows us to explicitly compute the rates of convergence for TLA and other variants of TLA e.g. random walk. Also included in the paper are a corrected version of GW's central convergence proof, a list of "problem states" in addition to local maxima, and batch and PAC-style learning bounds for the model.

The Essential Dynamics Algorithm: Essential Results

This paper presents a novel algorithm for learning in a class of stochastic Markov decision processes (MDPs) with continuous state and action spaces that trades speed for accuracy. A transform of the stochastic MDP into a deterministic one is presented which captures the essence of the original dynamics, in a sense made precise. In this transformed MDP, the calculation of values is greatly simplified. The online algorithm estimates the model of the transformed MDP and simultaneously does policy search against it. Bounds on the error of this approximation are proven, and experimental results in a bicycle riding domain are presented. The algorithm learns near optimal policies in orders of magnitude fewer interactions with the stochastic MDP, using less domain knowledge. All code used in the experiments is available on the project's web site.

Permutation Tests for Classification

We introduce and explore an approach to estimating statistical significance of classification accuracy, which is particularly useful in scientific applications of machine learning where high dimensionality of the data and the small number of training examples render most standard convergence bounds too loose to yield a meaningful guarantee of the generalization ability of the classifier. Instead, we estimate statistical significance of the observed classification accuracy, or the likelihood of observing such accuracy by chance due to spurious correlations of the high-dimensional data patterns with the class labels in the given training set. We adopt permutation testing, a non-parametric technique previously developed in classical statistics for hypothesis testing in the generative setting (i.e., comparing two probability distributions). We demonstrate the method on real examples from neuroimaging studies and DNA microarray analysis and suggest a theoretical analysis of the procedure that relates the asymptotic behavior of the test to the existing convergence bounds.

Mobilized ad-hoc networks: A reinforcement learning approach

Research in mobile ad-hoc networks has focused on situations in which nodes have no control over their movements. We investigate an important but overlooked domain in which nodes do have control over their movements. Reinforcement learning methods can be used to control both packet routing decisions and node mobility, dramatically improving the connectivity of the network. We first motivate the problem by presenting theoretical bounds for the connectivity improvement of partially mobile networks and then present superior empirical results under a variety of different scenarios in which the mobile nodes in our ad-hoc network are embedded with adaptive routing policies and learned movement policies.