Study on QSPR of alcohols with a novel edge connectivity index F-m

A novel edge degree f(i) for heteroatom and multiple bonds in molecular graph is derived on the basis of the edge degree delta(e(r)). A novel edge connectivity index F-m is introduced. The multiple linear regression by using the edge connectivity index F-m and alcohol-type parameter delta, alcohol-distance parameter L can provide high-quality QSPR models for the normal boiling points (BPs), molar volumes (MVs), molar refraction (MRs), water solubility(log(1/S)) and octanol/water partition (logP) of alcohols with up to 17 non-hydrogen atoms. The results imply that these physical properties may be expressed as a liner combination of the edge connectivity index and alcohol-type parameter, 6, alcohol-distance parameter, L. For the models of the five properties, the correlation coefficient r and the standard errors are 0.9969,3.022; 0.9993, 1.504; 0.9992, 0.446; 0.9924,0.129 and 0.9973,0.123 for BPs, MVs, MRs, log(1/S) and logP, respectively. The cross-validation by using the leave-one-out method demonstrates the models to be highly reliable from the point of view of statistics.

The study on automorphism group of ESESOC

It is necessary to generate the automorphism group of a chemical graph in computer-aided structure elucidation. In this paper, an algorithm was developed by the all-paths topological symmetry algorithm to build the automorphism group of a chemical graph. A comparison of several topological symmetry algorithms reveals that the all-paths algorithm (APA) could yield the correct class of a chemical graph. It lays a foundation for the ESESOC system in computer-aided structure elucidation.

Automorphism group algorithm in computer-aided structure elucidation

It is necessary to generate automorphism group of chemical graph in computer-aided structure eluciation. In this paper, an algorithm is developed by all-path topological symmetry algorithm to build automorphism group of chemical graph. A comparison of several topological symmetry algorithm reveals that all-path algorthm can yield correct of class of chemical graph. It lays a foundation for ESESOC system for computer-aided structure elucidation.

Determination of barbituric acid and 2-thiobarbituric acid with end-column electrochemical detection by capillary electrophoresis

Capillary electrophoresis (CE) with end-column electrochemical detection (EC) of barbituric acid (BA) and 2-thiobarbituric acid (TA) has been described. Under optimum condition, BA and TA were separated satisfactorily, and a response of high sensitivity and stability was obtained at a detection potential of 1.25 V versus Ag/AgCl. Optimized end-column detection provides detection limit as low as 0.5 and 0.1 mu M for BA and TA, respectively. The calibration graph was linear over three orders of magnitude. The relative standard deviations (n = 10) of peak currents and migration times obtained for both BA and TA were 3.4, 3.7, and 1.7, 1.2%, respectively. The proposed method has been applied to analyze water sample with satisfactory results. (C) 2000 Elsevier Science B.V. All rights reserved.

Evaluation of luminol-H2O2-KIO4 chemiluminescence system and its application to hydrogen peroxide, glucose and ascorbic acid assays

(A) novel chemiluminescence (CL) system was evaluated for the determination of hydrogen peroxide, glucose and ascorbic acid based on hydrogen peroxide, which has a catalytic-cooxidative effect on the oxidation of luminol by KIO4. Hydrogen peroxide can be directly determined by luminol-KIO4 -H2O2 CL system. The detection limit was 3.0 x 10(-8) mol l(-1) and the calibration graph was linear over the range of 2.0 x 10(-7)-6.0 x 10(-4) mol l(-1). The relative standard deviation of H2O2 was 1.1% for 2.0 x 10(-6) mol l(-1) (N = 11). Glucose was indirectly determined through measuring the H2O2 generated by the oxidation of glucose in the presence of glucose oxidase at pH 7.6. The present method provides a source for H2O2, which, in turn, coupled with the luminol-KIO4-H2O2 CL reaction system. The CL was linearly correlated with glucose concentration of 0.6-110 mu g ml(-1). The relative standard deviation was 2.1% for 10 mu g ml(-1) (N = 11). Detection limit of glucose was 0.08 mu g ml(-1). Ascorbic acid was also indirectly determined by the suppression of luminol-KIO4-H2O2 CL system. The calibration curve was linear over the range of 1.0 x 10(-7)-1.0 x 10(-5) mol l(-1) of ascorbic acid. The relative standard deviation was 1.0% for 8.0 x 10(-7) mol l(-1) (N = 11). Detection limit of ascorbic acid was 6.0 x 10(=8) mol l(-1). These proposed methods have been applied to determine glucose, ascorbic acid in tablets and injection. (C) 1999 Elsevier Science B.V. All rights reserved.

Determination of sulfadiazine and sulfamethoxazole by capillary electrophoresis with end-column electrochemical detection

Capillary electrophoresis (CE) with end-column electrochemical detection (EC) of sulfadiazine (SDZ) and sulfamethoxazole (SMZ) is described. Under the optimum conditions, SDZ and SMZ were separated satisfactorily, and a highly sensitive and stable response was obtained at a potential of 1.1 V versus Ag/AgCl. Optimized end-column detection provides detection limits as low as 0.1 mu M for both compounds, which corresponds to 0.024 and 0.021 fmol with peak efficiencies of 394000 and 335000 theoretical plates for SDZ arid SMZ, respectively. The calibration graph was linear over three orders of magnitude. The relative standard deviations (n = 12) of peak currents and migration times were 2.3 and 2.7%, and 0.8 and 1.3%, respectively, for the two compounds. The proposed method was applied to the analysis of tablets and human urine samples with satisfactory results.

A new topological index for the Changchun institute of applied chemistry C-13 NMR information system

A method to assign a single number representation for each atom (node) in a molecular graph, Atomic IDentification (AID) number, is proposed based on the counts of weighted paths terminated on that atom. Then, a new topological index, Molecular IDentification (MID) number is developed from AID. The MID is tested systematically, over half a million of structures are examined, and MID shows high discrimination for various structural isomers. Thus it can be used for documentation in the Changchun Institute of Chemistry C-13 NMR information system.

DETERMINATION OF AMINOPYRINE AND ITS METABOLITE BY CAPILLARY ELECTROPHORESIS ELECTROCHEMICAL DETECTION

An electrochemical pretreatment regime for a cylindrical carbon fibre microelectrode was optimized for the determination of aminopyrine (AM) and its metabolite 4-aminoantipyrine (AAN) by capillary electrophoresis (CE)-electrochemical detection (ED). Under optimized conditions, a response of high sensitivity and stability was obtained for AM and AAN at a detection voltage as low as 0.9 V following CE-ED, by which AM and AAN were separated satisfactorily. The calibration graph was linear over three orders of magnitude and the limits of detection for AM and AAN were in the femtomole range.

SIMULTANEOUS DETERMINATION OF GUANINE, URIC-ACID, HYPOXANTHINE AND XANTHINE IN HUMAN PLASMA BY REVERSED-PHASE HIGH-PERFORMANCE LIQUID-CHROMATOGRAPHY WITH AMPEROMETRIC DETECTION

A reversed-phase high-performance liquid chromatographic method with amperometric detection is described for the separation and quantification of uric acid, guanine, hypoxanthine and xanthine. The isocratic separation of a standard mixture of the compounds was achieved in 5 min on a Spherisorb 5 C-18 reversed-phase column, with a mobile phase of NaH2PO4 (300 mmol dm(-3) pH 3.0)-methanol-acetonitrile-tetrahydrofuran (97.8 + 0.5 + 1.5 + 0.2). Uric acid, guanine, hypoxanthine and xanthine were completely separated, with detection limits in the range 2-20 pmol per injection. The effect of pH and the composition of the mobile phase on the separation are described. The hydrodynamic voltammograms of these compounds were recorded at a glassy carbon electrode. The linear range of the calibration graph for each compound was: uric acid; 1-5000 mu mol dm(-3); guanine, 0.5-2000 mu mol dm(-3); hypoxanthine, 0.1-500 mu mol dm(-3) and xanthine, 0.5-5000 mu mol dm(-3). The within- and between-day precision was good. The uric acid and hypoxanthine content in human plasma was measured using the proposed method. Good recoveries of uric acid (97.9-103%), hypoxanthine (98.0-99.2%), guanine (96.0-98.3%) and xanthine (96.0-102%) were obtained from human plasma. The results of electrochemical detection were in good agreement with those of UV detection.

A NEW SCHEME FOR ASSIGNMENT OF A CANONICAL CONNECTION TABLE

A new algorithm for deriving canonical numbering of atoms in a molecular graph has been developed. Some graph invariants, such as node properties, degree (connectivity), topological path, the smallest node ring index, etc., are encoded together to partit

GENERAL ALPHA-N INDEX AND ITS APPLICATION .2. THE CORRELATION BETWEEN THE GENERAL ALPHA-N INDEX AND PHYSICAL-PROPERTIES OF NEUTRAL PHOSPHORUS-COMPOUNDS

The relationship between the alpha-N index and physical properties of neutral phosphorus extractants is studied. Using the general alpha-N index which could describe extractants with minute difference in structure, the good correlation between it and various physical properties of the neutral phosphorus extractants (e.g., densities, refractive index, shift ratio of paper chromatography and IR frequencies of bond P = O) is obtained. The result indicates that general alpha-N index is a good topological index of organic compounds.

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。

基于图论的无线传感器网络拓扑控制方法研究

传感器技术、通信技术和计算机技术的飞速发展，孕育了具有现代意义的无线传感器网络，带来了一项新的信息革命。无线传感器网络的出现改变了人与自然的交互方式，其应用领域已经深入到了社会生活的各个方面。 无线传感器网络是一种测控网络，网络设计一般侧重网络的节能性、生命周期的延长、网络的扩展性等方面。对于网络拓扑控制来说，由于网络中节点数量众多、能力有限，网络的拓扑结构相当复杂，同时节点易失效也导致了网络拓扑结构的频繁变化，所以拓扑控制是无线传感器网络中重要的研究问题。本文基于图论中的理论知识，对无线传感器网络中的拓扑控制进行了研究，主要内容和研究成果包括以下几个方面。  论述了无线传感器网络拓扑控制问题研究的基本内容、分类、评价指标，并且指出了前人研究的成果的不足之处。  为了对无线传感器网络中节点进行功率控制，以单位圆盘图为模型构造了一个几何支撑图结构。此支撑图满足连通性、平面性、t-支撑图以及稀疏性，并且构造此支撑图的通信开销相对于其它支撑图构造算法大大降低。  针对无线传感器网络中没有基础结构的特点，利用连通支配集理论构造了无线传感器网络的虚拟骨干结构，从而把无线传感器网络映射成一个层次型的骨干结构。  基于修剪策略提出了一种极小连通支配集构造算法。算法又分为集中式和分布式两个版本。集中式算法中不仅考虑了节点的度、节点id，还综合考虑了节点的剩余能量，从而平衡了网络中节点的能量消耗，延长了算法的稳定运行时间，减少了拓扑结构重构的频率，有利于延长网络的生存时间。分布式算法中，节点根据两条邻居信息，采用了一种本地化的启发式搜索策略，从而降低了整个算法的信息复杂度。此外，这种基于修剪策略的构造算法实现方法非常简单，且够在算法运行的任何时刻得到一个可行的解。  基于极大独立集技术提出了一种启发式的极小连通支配集构造算法。在求解极大独立集过程中只需要根据节点和一跳邻居节点之间的信息确定极大独立集，在求解连通集时，根据独立节点的性质采用了本地化的启发式算法，从而提高了算法的性能，构造算法的信息复杂度也相对较低。仿真结果表明，构造算法在整个过程中所需要的通信开销大大降低，从而节省了节点的能量，有利于延长网络的生存时间。  根据无线传感器网络中节点易失效的特点，提出了一个容错的虚拟骨干构造算法。算法基于极大独立集构造方法，首先构造一个连通支配集，然后基于本地化信息得到一个支配度为k的冗余连通支配集，最后再使用协商和贪心策略使得连通支配集的连通度为m，从而得到一个m-连通k-支配集。仿真结果表明算法信息复杂度低，构造算法所需要的数据通信量降低。 本文基于图论知识，针对无线传感器网络的特点，对无线传感器网络的拓扑结构控制方法进行了研究，各项研究成果可以为无线传感器网络设计者提供一些有益的指导。

一种新的移动机器人全局路径规划算法

提出了一种新的移动机器人全局路径规划算法.该算法不需要对环境中的障碍物特征做任何假设,也不需要建立障碍物的连通图模型,有效地克服了传统路径规划算法因为搜索而带来的计算复杂性问题,提高了算法的适应性和实时性.仿真结果证明了算法的有效性.

一种基于反作用力的仿人机器人ZMP建模与测量

“零力矩点”是判定仿人机器人动态稳定运动的重要指标。本文根据零力矩点的概念,利用机器人车体的几何及动力学关系,建立基于反作用力的正交轮式移动仿人机器人的零力矩点模型;提出了基于电流传感器、电机编码器等传感器的零力矩点的实时测量方法,并给出了该方法的结构框图。由于轮式移动仿人机器人与地面呈点式接触,难于安装力传感器,所以这种方法尤其适用于轮式移动仿人机器人。