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1.
2.
A 27Al nuclear magnetic resonance (NMR) investigation at room temperature of the Pb1 − xAlxF2 + x (0 ≤ x ≤ 0.12) solid solution and of the ordered Pb9Al2F24 phase is carried out. Two different types of aluminium ions are identified and their ratio is determined as a function of x. A clustering process based on the formation of column clusters, more and more extended when x increases, is proposed on the basis of results issued from the 19F (Part I) and 27Al NMR investigations. 相似文献
3.
We present an automated conformational analysis program, CAMDAS (Conformational Analyzer with Molecular Dynamics And Sampling). CAMDAS performs molecular dynamics (MD) calculations for a target molecule and samples conformers from the trajectory of the MD. The program then evaluates the similarities between each of the sampled conformers in terms of the root- mean-square deviations of the atomic positions, clusters similar conformers, and finally prints out the clustered conformers. This MD-based conformational analysis is a broadly used method, and CAMDAS is intended to provide a convenient framework for the method. CAMDAS has the ability to find the representative conformers automatically from an arbitrarily given structure of the molecule. The accuracy of the program was examined using N- acetylalanine-N-methylamide, and the obtained result was consistent with that of the systematic search method. In the test calculation of cyclodecane, CAMDAS could identify most of the known conformers and their conformational enantiomers by examining only 5000 conformers. In addition, the potential-scaled method, which we have developed previously as an accelerating technique for MD, could find two additional conformers of cyclodecane that have not been reported. CAMDAS presents a convenient way to find the energetically possible conformers of a molecule, which is needed especially in the early stage of drug design. 相似文献
4.
Pierre Parisot 《商业与工业应用随机模型》1985,1(1):35-54
We studied a population of paraplegic patients in order to give prominence to a possible relationship between the topography of their spinal lesion and the occurrence of special articular diseases (P.O.A.). According to the motor and sensory state of their spinal cord, we first tried to obtain a classification of these lesions (the usual one schematically separates ‘flaccid’ and ‘rigid’ paraplegics). We mainly put the emphasis on this clustering step of the study:
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5.
We define a new class of coloured graphical models, called regulatory graphs. These graphs have their own distinctive formal semantics and can directly represent typical qualitative hypotheses about regulatory processes like those described by various biological mechanisms. They admit an embellishment into classes of probabilistic statistical models and so standard Bayesian methods of model selection can be used to choose promising candidate explanations of regulation. Regulation is modelled by the existence of a deterministic relationship between the longitudinal series of observations labelled by the receiving vertex and the donating one. This class contains longitudinal cluster models as a degenerate graph. Edge colours directly distinguish important features of the mechanism like inhibition and excitation and graphs are often cyclic. With appropriate distributional assumptions, because the regulatory relationships map onto each other through a group structure, it is possible to define a conditional conjugate analysis. This means that even when the model space is huge it is nevertheless feasible, using a Bayesian MAP search, to a discover regulatory network with a high Bayes Factor score. We also show that, like the class of Bayesian Networks, regulatory graphs also admit a formal but distinctive causal algebra. The topology of the graph then represents collections of hypotheses about the predicted effect of controlling the process by tearing out message passers or forcing them to transmit certain signals. We illustrate our methods on a microarray experiment measuring the expression of thousands of genes as a longitudinal series where the scientific interest lies in the circadian regulation of these plants. 相似文献
6.
针对代谢组学研究中的数据处理问题,本研究建立了基于质谱的数据分析系统MS-IAS(Mass spectrometry based integrated analysis system).此系统集成了特征选择、聚类、分类等多种方法,用以处理质谱数据,具有多种统计分析方法能对所选的特征变量进行比较,以发现与所研究问题相关的潜在生物标志物.MS-IAS支持数据与多种算法结果可图形化显示,有助于对数据的解释与分析.以肝病患者的质谱代谢组数据为例,展示MS-IAS的功能,两种特征选择算法从数据集中筛选出了40个对肝病具有区分能力的特征变量,展示了MS-IAS成为代谢组学研究中的通用质谱数据分析系统的潜力. 相似文献
7.
Most of the techniques developed for infrared (IR) image enhancement (IE) depend heavily on the scene, environmental conditions, and the properties of the imaging system. So, with a set of predefined scenario properties, a content-based IR-IE technique can be developed for better situational awareness. This study proposes an adaptive IR-IE technique based on clustering of wavelet coefficients of an image for sea surveillance systems. Discrete wavelet transform (DWT) of an image is computed and feature vectors are constructed from subband images. Clustering operation is applied to group similar feature vectors that belong to different scene components such as target or background. Depending on the feature vectors, a weight is assigned to each cluster and these weights are used to compute gain matrices which are used to multiply wavelet coefficients for the enhancement of the original image. Enhancement results are presented and a comparison of the performance of the proposed algorithm is given through subjective tests with other well known frequency and histogram based enhancement techniques. The proposed algorithm outperforms previous ones in the truthfulness, detail visibility of the target, artificiality, and total quality criteria, while providing an acceptable computational load. 相似文献
8.
Borko D. Stoši? 《Physica A》2009,388(12):2373-2382
In this work an application of MCMC is proposed for unsupervised data classification, in conjunction with a novel pairwise objective function, which is shown to work well in situations where clusters to be identified have a strong overlap, and the centroid oriented methods (such as K-means) fail by construction. In particular, an exceptionally simple but difficult situation is addressed when cluster centroids coincide, and one can differentiate between the clusters only on the basis of their variance. Performance of the proposed approach is tested on synthetic and real datasets. 相似文献
9.
In present paper, we propose a highly clustered weighted network model that incorporates the addition of a new node with some links, new links between existing nodes and the edge's weight dynamical evolution based on weight-dependent walks at each time step. The analytical approach and numerical simulation show that the system grows into a weighted network with the power-law distributions of strength, weight and degree. The weight-dependent walk length l will not influence the strength distribution, but the clustering coefficient of the network is sensitive to l. Particularly, the clustering coefficient is especially high and almost independent of the network size when l=2. 相似文献
10.
The segmentation of customers on multiple bases is a pervasive problem in marketing research. For example, segmentation service providers partition customers using a variety of demographic and psychographic characteristics, as well as an array of consumption attributes such as brand loyalty, switching behavior, and product/service satisfaction. Unfortunately, the partitions obtained from multiple bases are often not in good agreement with one another, making effective segmentation a difficult managerial task. Therefore, the construction of segments using multiple independent bases often results in a need to establish a partition that represents an amalgamation or consensus of the individual partitions. In this paper, we compare three methods for finding a consensus partition. The first two methods are deterministic, do not use a statistical model in the development of the consensus partition, and are representative of methods used in commercial settings, whereas the third method is based on finite mixture modeling. In a large-scale simulation experiment the finite mixture model yielded better average recovery of holdout (validation) partitions than its non-model-based competitors. This result calls for important changes in the current practice of segmentation service providers that group customers for a variety of managerial goals related to the design and marketing of products and services. 相似文献