Ba12Y4.67Ti8O35的交流阻抗谱和氧浓差电势测量

用高温固体合成法制备了经验分子式为Ba12Y4.67Ti8O35的导电陶瓷.利用交流阻抗谱技术、氧浓差电势测量和热电效应测量等方法表征了材料的导电性能.研究指出, 该材料是一种氧离子/空穴混合导体.在700 ℃下，材料本体的电导约为2×10－3 Ω－1•cm－1，氧离子迁移数为0.35.对700 ℃下空气、O2和N2气氛中的交流阻抗谱数据进行了等效电路拟合.拟合指出，在空气和O2气氛中，氧离子的扩散阻抗谱不能明显地观察到是因为氧离子电导通路被空穴电导短路；而在N2气氛中，阻抗谱在低频段表现出特征的扩散阻抗.     

Peak shape modeling by Haarhoff-Van der Linde function for the determination of correct migration times: a new insight into affinity capillary electrophoresis

Among the different experimental strategies available in capillary electrophoresis (CE) to determine binding parameters, affinity capillary electrophoresis (ACE) has been the most widely embraced due to its easiness of implementation and of data handling. Ligand-substrate binding constants are thus directly derived from the substrate migration time shifts resulting from the variation of ligand concentration introduced in a background electrolyte. Classically, the substrate migration time is measured on top of the electrophoretic peak, assuming symmetrical peak shape. Depending on both substrate and ligand concentrations that may be required to meet detection sensitivity or complexation conditions, zonal migrations in ACE may, however, produce triangular peak shape, most often due to pronounced electromigration dispersion (EMD), and this may result in positively or negatively erroneous migration time assessments. In this work, EMD distorted triangular peak shapes obtained in the course of host-guest complexation studies were fitted with the Haarhoff-Van der Linde function, allowing better estimation of migration time. The model systems studied were those of beta-cyclodextrin and naproxen, 2-naphthalenesulfonate, or 1-adamantanecarboxylate. The impact of this correction on binding isotherms and binding constant evaluation was exemplified. Furthermore, in situations where the substrate concentration injected by far overtakes that of the ligand in the electrolyte, the interest in this peak shape correction was discussed in connection with the question of whether the free ligand concentration can be still considered equal to the ligand concentration introduced, a question that still remains under debate nowadays.     

加替沙星与牛血清白蛋白的结合反应研究

应用简化的Hummel-Dreyer区带毛细管电泳方法（capillary zone electrophoresis， CZE）研究了牛血清白蛋白与加替沙星分子间的结合作用机制.在位点结合模型的基础上，得到了实用的非线性模拟计算公式，在优选的实验条件下，根据模拟计算公式计算了蛋白质-药物相互作用的结合参数.     

Application of special reduction procedures to metrological data

To improve the reduction of metrological data, that are typically grouped in series and cannot be considered as replicated data, a modelling procedure has been obtained by adding to the model representing the physical behaviour, common to all data, a specific term for each series. Such a procedure combines both the advantages of preserving the individuality of each series and of improving the variance estimate which arises from fitting the overall data. A non-parametric bootstrap method for the error analysis has been developed, which does not imply the assumption of the Normal distribution in the least squares estimation. Two examples of application of the method to thermodynamic data series are reported.     

Trigonometrically fitted Runge–Kutta methods for the numerical solution of the Schrödinger equation

In this paper we construct two trigonometrically fitted methods based on a classical Runge–Kutta method of England with fifth algebraic order. The methods will be used for the integration of the radial Schrödinger equation and have high efficiency as the results show. The efficiency is higher when using higher energy and this can be explained by the error analysis of the methods. More specifically the new methods have lower powers of the energy in the local truncation error and that keeps the error at lower values.PACS: 0.260, 95.10.EActive Member of the European Academy of Sciences and Arts     

基于神经网络的微芯片电泳信号分析

神经网络具有自学习、自组织、自适应的能力。应用神经网络将高斯函数对电泳分离曲线峰形进行拟合，提取微芯片电泳信号的特征，通过分析结果，对微芯片电泳实验的分离条件作出指导。     

利用Origin双参数拟合表面张力与浓度曲线

在表面张力实验中总结出了一种利用易得易用的Origin软件处理数据的双参数拟合法,不仅更为科学严谨,而且简便易学,适合高校化学实验进行教学改革和计算机辅助教学.     

高度自动化获取书籍扫描图像畸变参数的理论

提出一种利用打印直线获取书籍扫描图像畸变校正所用参数的新方法,可提高畸变参数获取的自动化程度。对于打印在纸张上的直线,当打印纸夹在书籍中扫描图像时,打印纸随着书籍页面弯曲成曲面,它也随之弯曲成空间曲线,其扫描图像则为平面曲线,包含了页面弯曲状态的信息。理论上分析了该平面曲线与畸变参数之间的关系。利用这种关系及最小二乘法原理,对该平面曲线上的点进行曲线拟合,可自动计算出对应页面的畸变参数,不再像以前那样必须进行人工调整。     

Quantitative analysis of UV excitation bands for red emissions in Pr-doped CaTiO3, SrTiO3 and BaTiO3 phosphors by peak fitting

A quantitative spectral analysis of the ultraviolet (UV) broad excitation bands, which are located in the range 300-400 nm, for red emissions at around 610 nm in Pr-doped CaTiO₃, SrTiO₃:Al and BaTiO₃:Mg phosphors has been carried out using a peak fitting technique. The obtained results demonstrate that the UV broad band of CaTiO₃:Pr consists of four primary excitation bands centered around 330, 335, 365 and 380 nm and those of both SrTiO₃:Al and BaTiO₃:Mg consist of three primary bands centered around 310, 345 and 370 nm. Based on the behavior patterns and the values of the respective primary excitation bands’ parameters, i.e. center gravity (λ_top), maximum height (I_max) and full-width at half-maximum (FWHM), the UV-to-red relaxation processes in these titanate phosphors can be explained to be essentially the same, except for the existence of an additional relaxation pathway via electron-trap states in CaTiO₃:Pr, which gives a characteristic shape of its UV excitation spectrum in the wavelength range of >360 nm.