中药注射剂三维荧光等高线图识别程序的设计与检验

用统计模式识别法设计了中药注射剂三维荧光指纹图谱的识别程序,对刺五加、红花、血栓通和香丹4种注射剂进行了识别,识别结果正确。研究表明:该程序分辨率高,便于自动化,可用于中药注射剂的真伪鉴别和质量监控。     

正八面体过渡金属化合物能谱计算的程序设计

本文对正八面体过渡金属化合物的价电子体系实现了(et_2)~*组态能谱计算的程序化,包括Hamilton算子矩阵元的计算以及各种分子多数的分子轨道计算。     

Piecewise convex programs

A piecewise convex program is a convex program such that the constraint set can be decomposed in a finite number of closed convex sets, called the cells of the decomposition, and such that on each of these cells the objective function can be described by a continuously differentiable convex function.In a first part, a cutting hyperplane method is proposed, which successively considers the various cells of the decomposition, checks whether the cell contains an optimal solution to the problem, and, if not, imposes a convexity cut which rejects the whole cell from the feasibility region. This elimination, which is basically a dual decomposition method but with an efficient use of the specific structure of the problem is shown to be finitely convergent.The second part of this paper is devoted to the study of some special cases of piecewise convex program and in particular the piecewise quadratic program having a polyhedral constraint set. Such a program arises naturally in stochastic quadratic programming with recourse, which is the subject of the last section.This paper is based on the author's Ph.D. Dissertation presented at the Faculté des Sciences Appliquées of the Université Catholique de Louvain. It describes research supported partly by the Programme National d'Impulsion à la Recherche en Informatique of the Belgian Government under contract No. I (14 bis) 6 and partly by a two-year fellowship of the Centre Interuniversitaire d'Etudes Doctorales dans les Sciences du Management.     

新型温控离子液体介质中脂肪酶催化合成乙酸苯乙酯

 设计合成了三种同分异构离子液体 1,3-二正戊基咪唑六氟磷酸盐 ([D(n-C5)Im]PF6)、1,3-二异戊基咪唑六氟磷酸盐 ([D(i-C5)Im]PF6) 和 1,3-二 (2-甲基丁基) 咪唑六氟磷酸盐 ([D(2-mb)Im]PF6). 以假单胞菌脂肪酶 Pseudomonas cepacial 催化合成乙酸苯乙酯为模型反应, 分别考察了反应介质对酶行为的影响. 结果发现, 酶在离子液体[D(2-mb)Im]PF6 中的活性及反应性能明显高于有机溶剂正己烷. 基于[D(2-mb)Im]PF6 离子液体的温控特点, 提出了一种高温反应与低温分离相结合的乙酸苯乙酯合成路线. 通过优化实验, 得到合成乙酸苯乙酯的最佳反应条件为: 30 mg 酶, 1.0 g 离子液体, 2% 含水量, 反应温度 35 oC, 反应时间 48 h. 此时, 乙酸苯乙酯产率达 92.3%. 脂肪酶在[D(2-mb)Im]PF6 中的稳定性是在正己烷中的 7.4 倍, 且重复使用 10 次后催化活性没有明显降低. 此外, 采用圆二色谱和内源荧光光谱法研究了不同介质中脂肪酶结构的变化. 结果表明, 脂肪酶在[D(2-mb)Im]PF6 中有较大的氨基酸残基裸露程度和良好的二级结构稳定性.     

Existence and structure of solutions for a class of optimal control systems with discounting arising in economic dynamics

We study the existence and a turnpike property of solutions of a discrete-time control system with discounting and with a compact metric space of states. In our recent work for this discrete-time optimal control system without discounting we establish the turnpike property and show that it is stable under perturbations of an objective function. In the present paper we show that this turnpike property together with its stability also hold for the system with discounting.     

Stable parametric programming *

Stable parametric programs (abbreviation: SPP) are parametric programs with a

particular continuity (stability) requirement. Optimal solutions of SPP are paths in the space of “parameters” (inputs, data) that preserve continuity of the feasible set point-to set mapping in the space of “decision variables”. The end points of these paths optimize the optimal value function on a region of stability

In this paper we study only convex SPP. First we study optimality conditions. If the constraints enjoy the locally-flat-surface (“LFS”) property in the decision variable component, then the usual separation arguments apply and we can characterize local and global optimal solutions. Then we consider a well-known marginal value formula for the optimal value function. We prove the formula under new assumptions and then use it to modify a class of quasi-Newton methods in order to solve convex SPP. Finally, several solved case are reported     

Non-cooperative implementation of the nucleolus: The 3-player case

I present a non-cooperative bargaining game, in which responders may exit at any time and have endogenous outside options. When the order of proposers corresponds to the power that players have in the underlying coalitional function, the unique Markov perfect equilibrium outcome of the game is the prenucleolus. The result holds for 3-player superadditive games. An example shows that it cannot be extented to the same class of games forn players. The mechanism is inspired by the consistency property of the prenucleolus.I am grateful to Vijay Krishna, Andreu Mas-Colell, Eric Maskin, Amy Salsbury, and an anonymous referee for helpful comments and suggestions.     

分子点群的确定与典型分子点群显示系统设计

基于分子点群判别的系统方法和步骤，以MATLAB语言设计了分子点群判别的计算机程序和典型分子点群中旋转、反映、反演、移动操作的计算机模拟操作，为进一步开拓计算机在量子化学中的应用和建立量子化学计算工具箱做了有益的探索。     

Full-Energy peak efficiency of an NaI(Tl) detector with coincidence summing correction showing the effect of the source-to-detector distance

The coincidence summing effect is considered to be one of the most important problems in γ-ray spectrometry. It has played an important role in the detector calibration process, especially at low source-to-detector distances, which are the typical conditions when the environmental samples have to be measured. In this work, the γ–γ coincidence summing correction factors (CSCF) for a 3″×?3″ NaI(Tl) γ-ray detector have been calculated at different distances from the detector end cap. These factors with NaI(Tl) γ-ray detectors have rarely been discussed in the previous literature, due to the lack of the separation process of the close gamma energy lines in the scintillation detector spectrum. The γ–γ CSCF were calculated for ⁶⁰Co, ¹³³Ba and ¹⁵²Eu radioactive point sources, which show the simple and the complex decay scheme of several radionuclides. In order to obtain the CSCF, the following parameters must be estimated by the numerical simulation method (NSM): the total efficiency (ε_T), the full-energy peak efficiency (ε_P) and the effective solid angle (Ω_eff). These parameters were calculated numerically depending on the direct mathematical method and efficiency transfer method. The obtained CSCF was used to correct the measured efficiency curves, which were measured at different distances, then compared to the ETNA and EFFTRAN programs, as well as the CSCF. The results show a good agreement, especially at large source-to-detector distances.     

程序控温石墨消解-氢化物原子荧光光谱法测定植物中痕量硒

探讨了硒测定的几种预处理方法,采用一种程序控温的石墨消解系统来消化处理柑橘叶、茶叶、灌木叶、圆白菜、大米五种代表性的植物标准样品。详细研究了这类植物样品前处理方法中消解液用量、消解温度以及消解时间对植物样品中硒提取效果的影响;优化了氢化物发生-原子荧光光谱法(HG-AFS)的仪器参数条件;在氢化物反应条件中重点考察了还原剂KBH₄浓度和酸度(HCl)对硒测定的影响,不仅考虑了载流HCl浓度的影响,还从样品HCl浓度就酸度对硒测定影响作了进一步细致研究,从而建立了石墨消解-氢化物发生原子荧光光谱法测定这类植物样中痕量硒的最佳测定方法。结果显示：该方法中硒加标回收率在87.1%～106.2%,检出限0.018 μg·L-1,精密度RSD＜6.0 %,标准物质的测试结果与参考值均相吻合;在0～10 μg·L-1低标范围内和在0～100 μg·L-1 高标范围内,荧光值与硒浓度均呈线性相关,相关系数分别为r=0.999 9和=0.999 7。因此该方法具有线性范围宽、灵敏度高、检出限低,稳定性好的显著特点,尤其适合如柑橘叶、茶叶、灌木叶、圆白菜、大米等这类批量植物样品硒的痕量分析,且该方法操作简便安全,实用性强,仪器成本低,所用试剂毒性小,可作为一般实验室的常规分析方法。