基于Eclipse图形建模框架的图形化脉冲序列设计软件的实现

采用Eclipse图形建模框架（Graphical Modeling Framework,GMF）技术构建了一个图形化磁共振脉冲序列设计软件．软件具备所见即所得的特点,用户使用拖放方式所画出的脉冲序列与教科书和参考文献上的脉冲序列几乎一样．软件支持核磁共振（Nuclear Magnetic Resonance,NMR）波谱和磁共振成像（Magnetic Resonance Imaging,MRI）的脉冲序列设计,同时提供实验参数管理模块,实现脉冲序列基础上的NMR实验设计和执行预览．得益于GMF完善的模型-视图-控制器模式和强大的代码生成能力,软件开发周期大幅度缩短、扩展能力大幅度提高．     

基于犹豫模糊偏好关系FMEA方法的改进

为有效解决产品在研发过程中存在的一系列质量可靠性问题,本文提出了一种新的基于犹豫模糊偏好关系的改进FMEA方法。考虑到专家小组对不同失效模式评估时主要依据相关标准和自身经验,存在犹豫模糊不确定或自身偏好问题。本文首先对风险因子的评分标准进行犹豫模糊化,并用犹豫模糊偏好关系对失效模式的相对风险矩阵进行处理;其次,将得到的具有犹豫模糊偏好关系的综合偏好值与犹豫模糊评价信息相结合,得到改进的风险优先数,从而得出新的失效模式风险评估顺序对FMEA进行改进;最后,利用改进的FMEA模型对产品研发过程中的质量风险进行分析验证,使得风险结果更接近实际情况,进而提高研发成功率,显示该方法可行、有效。     

Electron phonon interactions and superconductivity in α ′ -TTF[Pd(dmit)2]2

A simple model is developed to understand superconductivity in α ^′ -TTF[Pd(dmit)₂]₂. We include electron-intra molecular and intermolecular phonon interactions as the mechanism of superconductivity. Intramolecular vibrations included are the eight symmetric A_g modes of the Pd(dmit)₂ molecule. Intermolecular vibrations included are the longitudinal acoustic and transverse acoustic (LA and TA) modes of the Pd(dmit)₂ column. All the electron-phonon coupling constants are calculated from first principles. We find that largest el-intramolecular vibration coupling is to the A_g mode with the highest frequency (1449 cm^-1). The el-intermolecular coupling to the LA mode is found to be larger than the total el-intramolecular couplings. We also find el-(TA)phonon coupling to be at least an order of magnitude smaller than el-(LA)phonon coupling. Estimate of superconducting transition temperature is comparable to experimental result. We also provide a detailed discussion, employing the results of recent numerical calculations on two-chain Hubbard model and the specific material parameters, on the relative importance of el-ph and Coulomb-origin mechanisms of superconductivity in α ^′ -TTF[Pd(dmit)₂]₂ and TTF[Ni(dmit) ₂ ] ₂ . Received 29 March 2001 and Received in final form 7 August 2001     

CdS/PAMAM与氨基酸作用研究及其在潜在指印显现中的应用

提出了以硫化镉/聚酰胺-胺树形分子(CdS/PAMAM)纳米复合材料显现潜在指印的新方法。傅里叶变换光谱研究了PAMAM G4.5外部酯端基与氨基酸中胺基之间的胺解反应,选用相对峰高比H_{1 267/1 735}来监测不同条件下的反应进程,并发现温度对于胺解反应的影响很大,90 ℃时胺解反应可在4h内显著进行,120 ℃时胺解反应速率在3 h后发生递减。将CdS/PAMAM作为指印显现试剂,在同等条件下与现有常规指印显现液对比,发现前者的荧光强度约为后者的65倍,荧光性能优势明显。确定使用加热压显法显现不同客体表面潜在指印的条件为120 ℃下反应0.5～3 h。使用优化后的条件对多种载体表面潜在指印进行显现,可以获得理想的显现效果。该显现方法具有简便、快速、灵敏、安全、经济等特点。     

THE DEVELOPMENT OF NATIONAL ZHOU PEIYUAN COMPETITION ON MECHANICS

全国周培源大学生力学竞赛为《力学与实践》编委会发起并承办的一项大学生科技赛事,经过三十多年的发展,已经成功举办了12届,也成为展示高校力学教学水平的一个窗口。在《力学与实践》创刊40周之际,本文对全国周培源大学生力学竞赛的发展历程和组织模式进行了较为系统的回顾和梳理;对各届的组织规模和创新形式进行归纳与汇总;并通过案例说明力学竞赛对力学教学和人才培养所发挥的作用。     

Stability-indicating RP-HPLC method development and validation for determination of nine impurities in apixaban tablet dosage forms. Robustness study by quality by design approach

A quality by design (QbD) based high-resolution HPLC method is described for determination of impurities in apixaban (APX) in the tablet dosage form. Employing a simple and stability-indicating HPLC method, nine known impurities were quantified with good peak resolution. Mobile phase A (MP-A) was prepared with buffer and acetonitrile 90:10 v/v, while mobile phase B (MP-B) contained water and acetonitrile 10:90 v/v. The gradient program was 0 min, MP-A 75%, B 25%; 20 min, MP-A 65%, B 35%; 30 min, MP-A 40%, B 60%; 40min, MP-A 40%, B 60%; 42 min, MP-A 75%, B 25%; and 50 min, MP-A 75%, B 25%. The chromatographic separation was achieved using a Zorbax RX C₁₈ 250 × 4.6 mm column, 5 μm (1.0 ml min⁻¹, 280 nm, 50 μl) and a column temperature of 40°C. Several separation studies were carried out using design of experiments to optimize the method. Validation results confirm the applicability of the developed method for quality analysis and stability studies of the regular product on the manufacturing stream.     

高中化学创新实验课程的设计与实施*

将学生所学的化学理论知识与生活实际和学科最前沿的研究热点相结合,开发并实施了 “氢氧化镁纳米材料的制备及其在处理重金属废水中的应用” 创新实验课程。该课程通过文献调研、方案设计、实验操作、结果与讨论以及论文撰写等环节,激发学生的创新潜能,系统培养学生的创新综合素质和责任意识,这有助于更好地达成化学学科核心素养。     

Purity determination of a new antifungal drug candidate using quantitative 1H NMR spectroscopy: Method validation and comparison of calibration approaches

Quantitative nuclear magnetic resonance (qNMR) is an analytical technique that offers numerous advantages in pharmaceutical applications including minimum sample preparation and rapid data collection times with no need for response factor corrections, being a powerful tool for assaying drug content in both drug discovery and early drug development. In the present work, we have applied qNMR, using both the internal standard and the electronic reference to access in vivo concentrations 2 calibration methods, to assess the purity of RI76, a novel antifungal drug candidate. NMR acquisition and processing parameters were optimized in order to obtain spectra with intense, well-resolved signals of completely relaxed nuclei. The analytical method was validated following current guidelines, demonstrating selectivity, linearity, accuracy, precision, and robustness. The calibration approaches were statistically compared, and no significant difference was observed when comparing the obtained results and their dispersion in terms of relative standard deviation. The proposed qNMR method may, therefore, be used for both qualitative and quantitative assessments of RI76 in early drug development and for characterization of this compound.     

Mass spectrometry imaging of latent fingerprints using titanium oxide development powder as an existing matrix

Recent research has focused on increasing the evidentiary value of latent fingerprints through chemical analysis. Although researchers have optimized the use of organic and metal matrices for matrix‐assisted laser desorption/ionization‐mass spectrometry imaging (MALDI‐MSI) of latent fingerprints, the use of development powders as matrices has not been fully investigated. Carbon forensic powder (CFP), a common nonporous development technique, was shown to be an efficient one‐step matrix; however, a high‐resolution mass spectrometer was required in the low mass range due to carbon clusters. Titanium oxide (TiO₂) is another commonly used development powder, especially for dark nonporous surfaces. Here, forensic TiO₂ powder is utilized as a single‐step development and matrix technique for chemical imaging of latent fingerprints without the requirement of a high‐resolution mass spectrometer. All studied compounds were successfully detected when TiO₂ was used as the matrix in positive mode, although, generally, the overall ion signals were lower than the previously studied CFP. TiO₂ provided quality mass spectrometry (MS) images of endogenous and exogenous latent fingerprint compounds. The subsequent addition of traditional matrices on top of the TiO₂ powder was ineffective for universal detection of latent fingerprint compounds. Forensic TiO₂ development powder works as an efficient single‐step development and matrix technique for MALDI‐MSI analysis of latent fingerprints in positive mode and does not require a high‐resolution mass spectrometer for analysis.     

Analysis of volatile organic compounds in indoor environments using thermal desorption with comprehensive two‐dimensional gas chromatography and high‐resolution time‐of‐flight mass spectrometry

Building‐related health effects are frequently observed. Several factors have been listed as possible causes including temperature, humidity, light conditions, presence of particulate matter, and microorganisms or volatile organic compounds. To be able to link exposure to specific volatile organic compounds to building‐related health effects, powerful and comprehensive analytical methods are required. For this purpose, we developed an active air sampling method that utilizes dual‐bed tubes loaded with TENAX‐TA and Carboxen‐1000 adsorbents to sample two parallel air samples of 4 L each. For the comprehensive volatile organic compounds analysis, an automated thermal desorption comprehensive two‐dimensional gas chromatography high‐resolution time‐of‐flight mass spectrometry method was developed and used. It allowed targeted analysis of approximately 90 known volatile organic compounds with relative standard deviations below 25% for the vast majority of target volatile organic compounds. It also allowed semiquantification (no matching standards) of numerous nontarget air contaminants using the same data set. The nontarget analysis workflow included peak finding, background elimination, feature alignment, detection frequency filtering, and tentative identification. Application of the workflow to air samples from 68 indoor environments at a large hospital complex resulted in a comprehensive volatile organic compound characterization, including 178 single compounds and 13 hydrocarbon groups.