基于支持向量机的药物诱导磷脂质病预测模型

本文应用一种组合遗传算法和共轭梯度法的支持向量机(GA-CG-SVM)方法建立了药物诱导磷脂质病分类预测模型.首先对描述符进行了优化,选出了19个描述符用于模型的构建,所建模型对训练集的预测准确率为81.6%,对测试集的预测精度为87.5%,说明所建SVM分类模型不仅能正确预测训练集药物诱导的磷脂质病,也对其他化合物具...     

催化转移缩聚在可控合成共轭聚合物中的应用

共轭聚合物在光电子信息领域具有非常广阔的应用前景,受到了广泛的关注和研究.大部分共轭聚合物通常采用过渡金属络合物催化偶联的方法得到,然而这类方法对单体纯度要求高、反应时间长、条件苛刻,而且很难精确控制共轭聚合物的分子量、多分散性以及链端基团.近年来,催化转移缩聚作为一种可控合成共轭聚合物的新方法,引起了人们的浓厚兴趣.在这类反应过程中催化剂能发生分子内转移到达链端,活化聚合物链端官能团,随后与单体反应进行聚合物链的增长,因此反应遵循链增长机理,可以实现对共轭聚合物结构特性的有效控制,如分子量、多分散性和分子结构/构型等.目前,通过催化转移缩聚已经成功合成出一系列分子量可控、分散度窄的共轭均聚物、聚合物刷、毛发状核壳微粒、嵌段共聚物、交替共聚物以及大分子引发剂、大分子单体(用于制备刚-柔嵌段共聚物)等.本文结合国内外的研究现状对催化转移缩聚反应可控合成共轭聚合物及其机理作了较为全面的综述,并展望了其发展趋势.     

共轭聚合物水凝胶的制备与应用进展

共轭聚合物水凝胶是利用共轭聚合物制备的水凝胶材料,兼备水凝胶的力学性质、溶胀性质和共轭聚合物优异的电化学特性.共轭聚合物水凝胶的制备方法多样,主要有原位聚合、直接填充、物理交联和化学交联等.同时,在面对环境和能源领域的应用挑战时,共轭聚合物水凝胶具备良好的发展潜能,可广泛应用于药物释放、能量转换、能量储存、传感器、组织损伤修复和污水处理等诸多领域.本文系统归纳了共轭聚合物水凝胶的制备方法和应用,对其研究目前存在的主要问题以及未来发展方向进行了分析.     

共轭梯度分光光度法用于克感敏片的含量测定

本文分析探讨了最优化方法中共轭梯度法用于处理多组分复方制剂的分光数据，给出了实际应用的迭代计算程序。通过克感敏片的模拟分析结果表明，各组分的平均回收率均在９９％～１０１％范围之内，变异系数（ＣＶ％）均小于２．５％。样品测定结果与标准方法基本一致。     

共轭微孔聚合物的制备与应用

共轭微孔聚合物(CMPs)是一类有机多孔聚合物,与常规共轭聚合物或多孔材料相比,其最大的特点是既有π共轭骨架又具有大量微孔。这类材料在解决能源和环境问题方面显示出巨大的潜力,已在气体吸附、非均相催化、发光材料、化学传感器、电能存储和生物杂化物等领域显示出巨大的应用前景。目前已开发出多种用于CMPs结构单元设计与合成的新方法,用于制备具有不同结构和特定性质的多种CMPs,有效推动了该领域的快速发展。本综述总结了CMPs的理论模型和结构设计,合成原理、常用合成方法和影响因素分析,以及CMPs在各领域的应用。     

荧光共轭聚合物传感器用于病原体检测的研究进展

以共轭聚合物为基础的传感器用于检测病原体是现代临床医学发展的一个新方向. 综述了近十年来聚二乙炔(PDA)以及聚苯撑乙炔撑(PPE)等共轭聚合物传感器用于病原体检测的研究进展.     

中药指纹图谱的线性梯度分离条件的快速优化方法

提出了一种复杂样品线性梯度分离条件的快速优化方法.先通过4次线性梯度的初始实验,然后利用Excel规划求解工具获得准确的溶质保留方程系数.在此基础上利用网格搜索完成线性梯度的参数优化.整个优化策略通过对中药金银花提取液中各组分的分离得以验证.同时比较了网格搜索、遗传算法、遗传算法与规划求解联用的3种寻优算法.结果表明:3种方法优化结果接近,但运算时间有所差异.     

芳香性与共轭回路理论方法

共轭回路模型具有研究多环共轭体系芳香性的图论方法，共轭回路方法是对化学键结构理论的新发展，共轭回路方法已成为定量计算多环共轭分子的有力工具。     

非苯系环状化合物芳香性的简单判定方法

在经典Hückel规则的基础上，阐述推广的Hückel规则及修正的Hückel规则和共轭回路规则，为判断各种环系化合物的芳香性提供一种简单有效的方法。     

共轭聚合物发光二极管

链状共轭聚合物的带隙能与可见光能相当，在一定条件下具有特殊的颜色，可用于多色显示元件。本文评述和介绍了近年来关于用共轭聚合物制作发光二极管的原理、方法和性能的关系及应用前景。     

Regio- and stereoselective ring opening of 2,3-diaryl oxiranes by LiBr/Amberlyst 15: a new stereocontrolled access to 1,2-diaryl-2-bromo alcohols

Both symmetrical and nonsymmetrical trans-2,3-diaryloxiranes are regio- and stereoselectively opened by the LiBr/Amberlyst 15 system. In the case of symmetrical trans-stilbene oxide, the syn- versus anti-bromohydrins ratio ranged between 88/12 and 30/70, by varying the reaction temperature from 20 to -30 degrees C. In the case of nonsymmetrical para-substituted trans-2,3-diaryloxiranes, the regioselectivity is determined by electronic effects. If one phenyl bears a strong electron-withdrawing group (as NO2 or CF3), the nucleophilic attack is totally on the beta-carbon with respect to the substituted phenyl ring. With one phenyl bearing a strong electron-releasing group (OCH3), the regioselectivity is reversed. Ab initio calculation at the DFT/B3LYP/6-31G level, run on protonated epoxide structures, supports the formation of a cationic acyclic intermediate. Application of the method on ortho-methoxy and ortho-nitro 2,3-diaryloxiranes afforded the syn-bromohydrins in excellent yield, via regio- and stereoselective opening at either alpha- or beta-carbon, respectively.     

Improved RGF method to find saddle points

The predictor-corrector method for following a reduced gradient (RGF) to determine saddle points [Quapp, W. et al., J Comput Chem 1998, 19, 1087] is further accelerated by a modification allowing an implied corrector step per predictor but almost without additional costs. The stability and robustness of the RGF method are improved, and the new version in addition reduces the number of gradient and Hessian calculations.     

Development of methods for the synthesis of libraries of substituted maleimides and α,β-unsaturated-γ-butyrolactams

Synthetic methods for the preparation of maleimide and α,β-unsaturated-γ-butyrolactam compound collections are described. These routes take advantage of Pd cross-coupling and conjugate addition/elimination reactions to permit the facile production of bisaryl-maleimides, anilinoaryl-maleimides, and bisanilino-maleimides while allowing control over the synthesis of symmetrical or nonsymmetrical derivatives. Similarly, the chemistry developed allows for the generation of bisaryl substituted α,β-unsaturated-γ-butyrolactams. The scope and limitations of the approaches are presented.     

Efficient synthesis and structure peculiarity of macrocycles with bi-indolizinylquinoxalinone moieties

Monoindolizinylquinoxalinepodands, easily available from indolizinylquinoxalines and various dihalides, undergo smooth oxidative dimerization in the presence of molecular iodine to afford corresponding macrocycles in good yields in a short reaction time. The use of inexpensive and readily available molecular iodine makes this method quite simple, more convenient, and practical. In solution the title macrocycles exist in an equilibrium of several conformations arising from restricted rotation around the Ind–Qx bonds (ca. C₂ symmetrical and nonsymmetrical forms). The population of the forms and exchange rate between them depends strongly on the spacer type (length).     

Synthesis of Symmetrical and Nonsymmetrical Bisthienylcyclopentenes

Diarylethenes possess unique structural properties, which enabled them to find widespread applications in the field of photochromism. Nowadays, bisthienylcyclopentenes (BTCs) present the most popular subfamily of these compounds, which are widely used as P‐type chromophores. This minireview summarises the main strategies for the synthesis of symmetrical and nonsymmetrical BTCs. In addition, attention is drawn to desymmetrisations achieved by monosubstitutions, which is not frequently utilised, although it can be highly advantageous. This is supported with some of the authors’ latest results.     

Synthesis and Diels-Alder cycloadditions of exo-imidazolidin-2-one dienes

An efficient and versatile synthesis of novel exo-imidazolidin-2-one dienes is described. This involves the base-assisted condensation/cyclization cascade reaction of the monoimino derivatives of diacetyl with a series of isocyanates. This methodology enables preparation of symmetrical dienes, as long as the substrates have the same N substituent. Moreover, use of different N-substituted starting materials leads to formation of nonsymmetrical dienes. The reactivity of these dienes was evaluated in Diels-Alder reactions, showing a high reactivity.     

Synthesis and liquid crystal properties of substituted 1,4-bis(pyrimidin-2-yl)benzenes

Some symmetrical and unsymmetrical alkyl-, alkoxy-, and acyloxy-1,4-bis(pyrimidin-2-yl) benzenes have been prepared, and their liquid-crystal properties examined. A distinguishing feature of these compounds is their ability to form only a nematic mesophase, the greatest range of liquid-crystal states and the lowest temperatures at which they appear being found in nonsymmetrical dialkoxy- and alkyl-alkoxy compounds.Deceased.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 12, pp. 1649–1657, December, 1989.     

Protein separation using preparative-scale dynamic field gradient focusing

Dynamic field gradient focusing uses an electric field gradient to separate and concentrate proteins in native buffers. A prototype preparative-scale dynamic field gradient focusing apparatus reproducibly separated hemoglobin and bovine serum albumin with a mean resolution of 2.64+/-0.503. Run-to-run variations in the hemoglobin's focal point and peak width appeared to be related to fluctuations in the shape of the electric field, rather than the 5% accuracy of the pump that provided the counter-flow in the separation annulus. The variation in the electric field gradient was probably due to the formation and expansion of an ion-depleted region at the top of the separation annulus.     

The Varigrad and similar apparatus in gradient liquid chromatography: A systematic computational approach. Part 1: Theoretical development

Different methods for producing a pre-assigned gradient in liquid chromatography are presented. A systematic approach to the calculations involved is given. The derived equations are mostly Poisson and Poisson summation distributions which are tabulated in the literature. The incremental method of gradient elution developed by Scott has been modified. In the modified apparatus two mixing chambers are used instead of one. This leads to an appreciable decrease in the number of reservoirs needed for the same precision in fitting a desired gradient. The application of the derived equations, together with other Varigrad modifications, will be given in Part 2 of this paper (to be published shortly in this Journal).     

Bilinear electric field gradient focusing

Electric field gradient focusing (EFGF) uses an electric field gradient and a hydrodynamic counter flow to simultaneously separate and focus charged analytes in a channel. Previously, most EFGF devices were designed to form a linear field gradient in the channel. However, the peak capacity obtained using a linear gradient is not much better than what can be obtained using conventional CE. Dynamic improvement of peak capacity in EFGF can be achieved by using a nonlinear gradient. Numerical simulation results indicate that the peak capacity in a 4-cm long channel can be increased from 20 to 150 when changing from a linear to convex bilinear gradient. To demonstrate the increased capacity experimentally, an EFGF device with convex bilinear gradient was fabricated from poly(ethylene glycol) (PEG)-functionalized acrylic copolymers. The desired gradient profile was confirmed by measuring the focusing positions of a standard protein for different counter flow rates at constant voltage. Dynamically controlled elution of analytes was demonstrated using a monolith-filled bilinear EFGF channel. By increasing the flow rate, stacked proteins that were ordered but not resolved after focusing in the steep gradient segment were moved into the shallow gradient segment, where the analyte peak resolution increased significantly. In this way, the nonlinear field gradient was used to realize a dynamic increase in the peak capacity of the EFGF method.