中药口服固体制剂原辅料近红外光谱数据库的构建及应用

建立了中药口服固体制剂原辅料近红外(NIR)光谱数据库,采用模式识别方法研究了NIR光谱数据在物料分类和物性预测中的应用。使用便携式近红外光谱仪快速测量149批原辅料粉末的NIR漫反射光谱数据,并录入iTCM数据库。利用主成分分析(PCA)法探究NIR光谱数据对已知结构物料的分类能力,采用偏最小二乘(PLS)法研究了NIR光谱对原辅料物性参数和直接压片片剂性能的预测能力。经标准正态变量变换(SNV)+Savitzky-Golay(SG)平滑+一阶导数处理后的NIR光谱数据对微晶纤维素、乳糖、乙基纤维素、交联聚维酮和羟丙基甲基纤维素这5类辅料的区分能力较好。NIR光谱数据与原辅料粉末粒径、密度和吸湿性的相关性较强。NIR光谱信息作为物料物理性质的补充,可提高粉末直接压片片剂性能预测模型的性能。NIR光谱数据是iTCM数据库物性参数数据的补充,物性参数与NIR光谱数据的结合能更全面地表征原辅料的性质。     

Spiral wave chimeras in populations of oscillators coupled to a slowly varying diffusive environment

Chimera states are firstly discovered in nonlocally coupled oscillator systems. Such a nonlocal coupling arises typically as oscillators are coupled via an external environment whose characteristic time scale τ is so small (i.e., τ → 0) that it could be eliminated adiabatically. Nevertheless, whether the chimera states still exist in the opposite situation (i.e., τ ≫ 1) is unknown. Here, by coupling large populations of Stuart−Landau oscillators to a diffusive environment, we demonstrate that spiral wave chimeras do exist in this oscillator-environment coupling system even when τ is very large. Various transitions such as from spiral wave chimeras to spiral waves or unstable spiral wave chimeras as functions of the system parameters are explored. A physical picture for explaining the formation of spiral wave chimeras is also provided. The existence of spiral wave chimeras is further confirmed in ensembles of FitzHugh−Nagumo oscillators with the similar oscillator-environment coupling mechanism. Our results provide an affirmative answer to the observation of spiral wave chimeras in populations of oscillators mediated via a slowly changing environment and give important hints to generate chimera patterns in both laboratory and realistic chemical or biological systems.     

TSARM-UDP: An Efficient Time Series Association Rules Mining Algorithm Based on Up-to-Date Patterns

In many industrial domains, there is a significant interest in obtaining temporal relationships among multiple variables in time-series data, given that such relationships play an auxiliary role in decision making. However, when transactions occur frequently only for a period of time, it is difficult for a traditional time-series association rules mining algorithm (TSARM) to identify this kind of relationship. In this paper, we propose a new TSARM framework and a novel algorithm named TSARM-UDP. A TSARM mining framework is used to mine time-series association rules (TSARs) and an up-to-date pattern (UDP) is applied to discover rare patterns that only appear in a period of time. Based on the up-to-date pattern mining, the proposed TSAR-UDP method could extract temporal relationship rules with better generality. The rules can be widely used in the process industry, the stock market, etc. Experiments are then performed on the public stock data and real blast furnace data to verify the effectiveness of the proposed algorithm. We compare our algorithm with three state-of-the-art algorithms, and the experimental results show that our algorithm can provide greater efficiency and interpretability in TSARs and that it has good prospects.     

Belowground feedbacks as drivers of spatial self-organization and community assembly

Vegetation patterning in water-limited and other resource-limited ecosystems highlights spatial self-organization processes as potentially key drivers of community assembly. These processes provide insight into predictable landscape-level relationships between organisms and their abiotic environment in the form of regular and irregular patterns of biota and resources. However, two aspects have largely been overlooked; the roles played by plant – soil-biota feedbacks and allelopathy in spatial self-organization, and their potential contribution, along with plant-resource feedbacks, to community assembly through spatial self-organization. Here, we expand the drivers of spatial self-organization from a focus on plant-resource feedbacks to include plant – soil-biota feedbacks and allelopathy, and integrate concepts of nonlinear physics and community ecology to generate a new hypothesis. According to this hypothesis, below-ground processes can affect community assemblages through two types of spatial self-organization, global and local. The former occurs simultaneously across whole ecosystems, leading to self-organized patterns of biota, allelochemicals and resources, and niche partitioning. The latter occurs locally in ecotones, and determines ecotone structure and motion, invasion dynamics, and species coexistence. Studies of the two forms of spatial self-organization are important for understanding the organization of plant communities in drier climates which are likely to involve spatial patterning or re-patterning. Such studies are also important for developing new practices of ecosystem management, based on local manipulations at ecotones, to slow invasion dynamics or induce transitions from transitive to intransitive networks of interspecific interactions which increase species diversity.     

叶片型线对离心油泵性能的影响

以65Y60型离心油泵为研究对象，研究了液体不同粘度下叶片型线对泵性能的影响。首先，利用本课题组独立开发的准三元叶片设计程序以反问题方式设计了两种型线。这两种型线叶片前半部分与原一元叶轮叶片的型线不同、后半部分与一元叶轮相同。然后在不同粘度下将三个叶轮进行性能对比实验。研究表明，叶片进口附近的型线的改变对泵性能有较大影响；适当增大叶轮后盖板流面上的叶片流体动力负荷有助于提高离心油泵输送粘油时的水力性能。     

距离模式识别图的判定

本文研究了几类图的距离模式识别性.利用构造法,求出了它们的距离模式识别集和距离模式识别数,提出距离模式识别率的概念,推广了距离模式识别数的概念.     

Existence of u‐Representation of Graphs

Recently, Jones et al. (Electron J Comb 22(2) (2015), #P2.53) introduced the study of u‐representable graphs, where u is a word over containing at least one 1. The notion of a u‐representable graph is a far‐reaching generalization of the notion of a word‐representable graph studied in the literature in a series of papers. Jones et al. have shown that any graph is 11???1‐representable assuming that the number of 1s is at least three, while the class of 12‐representable graphs is properly contained in the class of comparability graphs, which, in turn, is properly contained in the class of word‐representable graphs corresponding to 11‐representable graphs. Further studies in this direction were conducted by Nabawanda (M.Sc. thesis, 2015), who has shown, in particular, that the class of 112‐representable graphs is not included in the class of word‐representable graphs. Jones et al. raised a question on classification of u‐representable graphs at least for small values of u . In this article, we show that if u is of length at least 3 then any graph is u‐representable. This rather unexpected result shows that from existence of representation point of view there are only two interesting nonequivalent cases in the theory of u‐representable graphs, namely, those of and .     

A residual based sparse approximate inverse preconditioning procedure for large sparse linear systems

We propose a residual based sparse approximate inverse (RSAI) preconditioning procedure, for the large sparse linear system A x =b . Different from the SParse Approximate Inverse (SPAI) algorithm proposed by Grote and Huckle (SIAM Journal on Scientific Computing, 18 (1997), pp. 838–853.), RSAI uses only the dominant other than all the information on the current residual and augments sparsity patterns adaptively during loops. In order to control the sparsity of M , we develop two practical algorithms RSAI(f i x ) and RSAI(t o l ). RSAI(f i x ) retains the prescribed number of large nonzero entries and adjusts their positions in each column of M among all available ones, in which the number of large entries is increased by a fixed number at each loop. In contrast, the existing indices of M by SPAI are untouched in subsequent loops and a few most profitable indices are added to each column of M from the new candidates in the next loop. RSAI(t o l ) is a tolerance based dropping algorithm and retains all large entries by dynamically dropping small ones below some tolerances, and it better suits for the problem where the numbers of large entries in the columns of A ^?1 differ greatly. When the two preconditioners M have almost the same or comparable numbers of nonzero entries, the numerical experiments on real‐world problems demonstrate that RSAI(f i x ) is highly competitive with SPAI and can outperform the latter for some problems. We also make comparisons of RSAI(f i x ), RSAI(t o l ), and power sparse approximate inverse(t o l ) proposed Jia and Zhu (Numerical Linear Algebra with Applications, 16 (2009), pp.259–299.) and incomplete LU factorization type methods and draw some general conclusions.     

Surface pattern formation on soft polymer substrate through photo‐initiated graft polymerization

Techniques for large‐area pattern formation on polymeric substrates are important for fabricating a large variety of functional devices, such as flexible electronics, tunable optical devices, adhesives, and so on. The present study demonstrates a method for pattern formation on poly(dimethylsiloxane) that involves grafting methacrylate polymers through photo‐initiated polymerization. The influence of substrate stiffness and monomers type on pattern formation was investigated. Firstly, the stiffness of the substrate was found to affect the topology of the patterns produced. The gap width of convex regions of the pattern was enlarged with decreasing stiffness. It was found that the gap width trended in a manner that was consistent with previous reports, but in this study, relatively large gap widths were observed compared with those from previous studies. Secondly, it was revealed that the solubility of the monomer in the poly(dimethylsiloxane) precursor was the dominant factor in determining whether or not pattern formation occurred. When using insoluble monomers (glycidyl methacrylate and benzyl methacrylate), characteristic patterns were observed. It is speculated that intermolecular attractive forces between the grafted polymers induce lateral aggregation on the substrate, resulting in buckling instability of the grafted polymer layer caused by a mismatch in the equilibrium between the grafted polymer layer and the substrate. Copyright © 2017 John Wiley & Sons, Ltd.     

Solid state synthesis,spectroscopic and X-ray studies of metal complexes of 2-picolinic acid and vapochromic behavior of [Co(Pic)2(H2O)2]·2H2O

Three compounds, [Cu(Pic)₂(H₂O)] (1a), [M(Pic)₂(H₂O)₂]·2H₂O] (M=Co (2a), Zn (3a), Pic = 2-picolinic acid) were obtained by solvent-free synthesis through grinding of metal acetate salt with 2-picolinic acid. Favorable comparison of solvent-free with solution based method of 1b, 2b and 3b was observed. Good resemblance of identity of compounds obtained through the two methods was confirmed by elemental analysis, spectroscopic techniques (UV-Vis and FTIR), TGA and PXRD. The single crystal diffraction data for [Co(Pic)₂(H₂O)₂]·2H₂O obtained from the Cambridge structure database (CSD), its PXRD simulated patterns closely matched that of complex 2a by solvent-free synthesis. Vapochromic behavior of this complex was studied using colour change, FT-IR, TGA, PXRD and solid state UV-visible spectroscopies. This complex generated specific colour which is also evident in the shifting of the vibrational frequencies (νO-H and ν C=O bands). The resulting inclusion compounds have different colours depending on the solvent used. In addition, exposure of the resultant inclusion compounds to ambient environment or heating for a few minutes regenerate the original material without degradation even after exposure/heating cycles as evident from TGA/DTG thermograms.