New methods for data analysis of isothermal titration calorimetry

Heat divided by ligand concentration vs. heat, similar to the Scatchard plot, was introduced to obtain the equilibrium constant (K) and the enthalpy of binding (DH) using isothermal titration calorimetry data. Values of K and DH obtained by this linear pseudo-Scatchard plot for a system with a set of independent binding sites (such as binding fluoride ions on urease and monosaccharide methyl a-D-mannopyranoside on concavalin A) were remarkably like that obtained from a normal fitting Wiseman method and other our technical methods. On applying this graphical method to study the binding of copper ion on myelin basic protein (MBP), a concave downward curve obtained was consistent with the positive cooperativity in the binding. A graphical fitting by simple method for determination of thermodynamic parameters was also introduced. This method is general, without any assumption and restriction made in previous method. This general method was applied to the product inhibition study of adenosine deaminase. This revised version was published online in July 2006 with corrections to the Cover Date.     

Tetrakis(thiadiazolo)porphyrazines. 3. Acid-base Properties and Stability of Tetrakis-3,4-(1,2,5-thiadiazolo)porphyrazine in Sulfuric Acid Solutions

AM1 calculations gave the proton affinities of different types of donor sites in tetrakis-3,4-(1,2,5-thiadiazolo)porphyrazine, H₂{[SN₂)₄PA}, and protonation of the meso-nitrogen atoms was found to be favored. A spectrometric study showed that the basicity of the meso-nitrogen atoms of the porphyrazine macrocycle is strongly diminished and these atoms in CF₃CO₂H are involved in an incomplete acid-base interaction (ABI) to give acid solvates, while a complete ABI (protonation) is found only in the presence of sulfuric acid. The basicity constants of the meso-nitrogen atoms were determined spectrophotometrically in CF₃CO₂H-H₂SO₄. The kinetics of decomposition of the macrocyclic chromophore in concentrated sulfuric acid was studied and a possible mechanism for this process was proposed.__________Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 2, pp. 278–287, February, 2005.     

Surface modification of soft-glass capillaries for gas chromatography by treatment with water vapour

“Leaching” or “etching” by strong mineral acids seems to be a necessary pretreatment step for the most commonly used deactivation procedures of glass capillaries by reaction with either polyethylene glycol or silylation reagents. The acidic sites which are formed on the surface during this acid treatment cannot be completely removed by the subsequent deactivation process. This drawback can be overcome by performing the leaching with water vapour, resulting in an accumulation of cations at the surface and a decrease in the number of silanol groups. Capillaries of this type show excellent properties for the chromatography of strongly basic compounds. After the wash-out of the alkaline surface layer, the acidity of the support is suited for the chromatography of strongly basic as well as strongly acidic compounds. Due to a lack of reactive acidic sites, special deactivation procedures have to be applied to capillaries produced in this way.     

离子交换-双氧水氧化法制备纳米CeO2晶体

以99.995% Ce(NO₃)₃和强碱性阴离子交换树脂为原料，采用离子交换-双氧水氧化法合成制备出纳米CeO₂晶体。并就离子交换反应中的Ce³⁺浓度、树脂加入速度和离子交换温度及H₂O₂加入速度等条件对CeO₂粒径的影响进行了探讨，得出了离子交换-双氧水氧化法制备纳米CeO₂晶体的最佳工艺条件。FTIR、TEM分析表明，离子交换法无需对合成的Ce(OH)₃溶胶进行洗涤即可去除NO₃^-、CO₃^2-等阴离子杂质，并用H₂O₂将该溶胶氧化，经真空干燥可制得粒径分布均匀，平均晶粒尺寸约3 nm，高纯度的CeO₂粉体。     

呋喃-乙酸分子间相互作用的量子化学研究

用密度泛函理论B3LYP方法选取6-311＋＋G(d,p)基组对呋喃-乙酸复合物进行了量子化学计算研究, 通过在相同水平下的频率振动分析发现了该势能面上6个极小值点, 其最稳定构型对应一强O…H—O型氢键, 其结合能在消除基组重叠误差后为－20.87 kJ•mol^－1. 通过自然键轨道(NBO)分析, 研究了电荷转移及轨道相互作用. 通过自洽反应场(SCRF)理论中的Onsager 溶剂模型在介电常数分别为1.0, 2.247, 4.9, 7.58, 10.36, 20.7, 32.63, 38.2, 46.7, 78.39的不同溶剂环境下重新优化呋喃与乙酸势能面上最稳定构型A, 研究了溶剂对呋喃-乙酸复合物几何构型、电荷分布、偶极矩以及结合能的影响. 发现溶剂化作用增大了呋喃与乙酸分子间的结合能, 导致O…H距离减小, H—O振动频率红移. 当溶液介电常数在1.0～32.63范围时, 溶剂效应十分显著, 当介电常数大于32.63后, 溶剂化作用几乎达到了极限.     

6-氨基青霉烷酸在弱碱性阴离子树脂IRA67上的吸附研究

用静态法研究了6-氨基青霉烷酸在弱碱性阴离子交换树脂IRA67上的吸附行为．在溶液pH为8．0，6-APA起始浓度介子3.00mg／m1-20．00mg／ml条件下，测定了25℃时IRA67树脂的静态交换动力学曲线、吸附等温线，并求得了IRA67树脂的平衡速率常数及吸附等温线方程．分别用Langmuir型和Frendlich型方程对IRA67树脂吸附等温线进行线性回归拟合，结果表明，6-APA在IRA67树脂上的吸附更符合Langmuir型吸附．     

First‐principles study of metal/nitride polar interfaces: Ti/TiN

We have examined the optimal interface structure, ideal work of adhesion and bonding character of polar Ti(110)/TiN(111) interfaces by first‐principles density‐functional plane‐wave pseudopotential calculations. Both Ti‐ and N‐terminated interfaces, including six different interface structures, were calculated. The interface structure for each termination, continuing the TiN crystal structure across the interface, has the largest work of adhesion. Although both terminations yield substantial adhesion energies in the range 3–7 J m^?2, the N‐terminated interface is ～4 J m^?2 stronger than the Ti‐terminated interface. Analysis of the interfacial electronic structure shows that the Ti‐terminated interface is a mixed strong, metallic and weak covalent character, whereas the N‐terminated interface is a polar covalent bond similar to the Ti/TiC interface. Further study of the separation of the optimal interface shows that the cleavages will never fracture at the interface due to the strong bonding, which is consistent with the experimental results. Copyright © 2003 John Wiley & Sons, Ltd.     

动态可控残差卷积神经网络的低剂量 CT 图像处理

针对计算机断层扫描(Computed Tomography, CT)中因采用低剂量扫描方式,导致图像噪声伪影干扰,尤其 是不同部位噪声和伪影强度存在较大差异这一问题,提出了一种基于动态可控残差的卷积神经网络(DC-ResNet) 算法。 DC-ResNet 的主要思想是在常规残差网络连接中添加一个图像质量指导的控制变量,以允许获取残差的加 权和,从而实现残差特征的动态可控。 所设计的 DC-ResNet 网络是一种包括两个子网络的组合型结构,一个是作 为主干网络的基础子网络,在该子网络中使用全局动态残差块和局部动态残差块来实现低剂量 CT 图像质量的提 高;另一个是作为辅助网络的条件子网络,用来生成基础子网络中不同动态可控残差块的权值,辅助基础子网络的 学习。 通过 Mayo 与 UIH 数据实验验证,其视觉结果表明:处理后的不同部位 CT 图像噪声伪影均能够得到较好的 抑制,并能有效地保留结构细节及组织纹理;量化结果表明:处理后的 CT 图像峰值信噪比( Peak-Signal to Noise Ratio, PSNR)和结构相似性(Structure Similarity, SSIM)均优于对比方法。     

城镇企业职工基本养老金调整方案测算研究

我国尚未针对城镇企业职工基本养老金的调整比例出台公式化的操作规则,给养老金调整政策的出台带来了压力。为此,本研究依据养老金调整目标和人口老龄化形势,设定养老金调整参数;借鉴国际经验,基于2005~2021年全国数据设计并测算3种基本养老金调整方案,从人口结构与经济发展角度衡量各方案;进而基于最优方案对我国2022~2050年间的养老金调整比例和养老金负担水平进行测算,根据测算结果,提出探索建立科学、合理的基本养老金调整机制的政策建议。     

高师地理系教学改革探讨

本文确认学校中的基本矛盾是教育对象和对他们的培养目标之间的矛盾,分析矛盾双方在现阶段的特征,结合地理学的科学体系与发展趋势,提出了在高师地理系实行“3+1”学制改革的设想.分析了实施这一学制改革构想的可能性与面临的主要困难.