基于遗传编程方法的微孔磷酸铝的定向合成研究

根据微孔磷酸铝合成数据的特点,针对合成数据库中合成参数过多和交叉描述等问题,利用改进的遗传编程算法对具有(6,8)元环的微孔磷酸铝合成参数进行特征提取,优化出新的复合特征来更好地描述磷酸铝合成中溶剂和模板剂的特征,并通过参数进化过程的研究,考察了模板剂和溶剂对产物生成的具体影响,从而指导具有特定结构磷酸铝的定向合成.     

气相色谱-负化学源质谱法测定船舶压载水中4种三卤甲烷北大核心CSCD

我国每年的船舶压载水排放量巨大,压载水中含有浮游生物、病原体及其幼虫或孢子等,若处理不当,会对排放水域的生态环境造成严重影响。排放压载水前常使用电解法对其进行处理,电解产生的次氯酸钠溶液,能有效杀灭残余的微生物。但电解后会产生副产物三卤甲烷(THMs),其对人体有一定的健康风险,建立船舶压载水中三卤甲烷的测定方法具有重要意义。该研究建立了采用气相色谱-负化学源质谱(GC-NCI-MS)测定船舶压载水中4种三卤甲烷(包括三氯甲烷、二氯一溴甲烷、一氯二溴甲烷、三溴甲烷)的分析方法。船舶压载水样品经过顶空进样技术处理后,通过DB-5MS UI毛细管色谱柱(30 m×0.25 mm×1.0μm)分离,气相色谱-负化学源质谱仪测定,在选择离子扫描(SIM)模式下分析,采用外标法进行定量。4种三卤甲烷在0.2~50μg/L范围内线性关系良好,相关系数(r)≥0.995,定量限(S/N=10)为0.1~0.2μg/L,在0.2、0.5、2.0μg/L 3个加标水平下,4种THMs的平均回收率为90.3%~106.8%,相对标准偏差(RSD)为1.4%~6.2%。该方法准确、稳定、可靠,可用于测定船舶压载水中4种THMs的含量。使用建立的测定方法对36个船舶压载水进行测定,三溴甲烷、二溴一氯甲烷、一溴二氯甲烷与三氯甲烷的检出率分别为83.3%、69.4%、22.2%和19.4%,检出值分别为34.25~221.5μg/L、3.52~41.87μg/L、1.52~8.56μg/L和0.02~5.46μg/L。     

Identification of a Prenyl Chalcone as a Competitive Lipoxygenase Inhibitor: Screening,Biochemical Evaluation and Molecular Modeling Studies

Cyclooxygenase (COX) and lipoxygenase (LOX) are key targets for the development of new anti-inflammatory agents. LOX, which is involved in the biosynthesis of mediators in inflammation and allergic reactions, was selected for a biochemical screening campaign to identify LOX inhibitors by employing the main natural product library of Brazilian biodiversity. Two prenyl chalcones were identified as potent inhibitors of LOX-1 in the screening. The most active compound, (E)-2-O-farnesyl chalcone, decreased the rate of oxygen consumption to an extent similar to that of the positive control, nordihydroguaiaretic acid. Additionally, studies on the mechanism of the action indicated that (E)-2-O-farnesyl chalcone is a competitive LOX-1 inhibitor. Molecular modeling studies indicated the importance of the prenyl moieties for the binding of the inhibitors to the LOX binding site, which is related to their pharmacological properties.     

地面目标雷达与红外特性数据库构建

为了对地面目标雷达与红外特性测试的各类数据进行统一规范化管理,使其高效应用,分析各类数据的特性及其处理方式,构建了目标特性数据库管理系统;数据库的整体设计中,在数据头和数据文件方案基础上增加了自动跟随数据表编号的路径生成方法,结合了接口式的运作结构,模块化的数据库功能和层次化的数据表结构设计思路;数据库的编制基于Access数据库管理软件和VC++编程软件,通过ADO数据库访问技术加以实现,详细描述了ADO接口的编程步骤,并对本接口不同指针的入库频率和提取效率进行了对比择优;在运行中,提出了主、副数据库移植性管理方法;工作实践验证了目标特性数据库管理系统的可靠性和高效性,为地面目标特性的测试与分析提供了良好的数据支撑。     

A Terahertz Spectral Database Based on Browser/Server TechniqueSCIEI北大核心CSCD

With the solution of key scientific and technical problems and development of instrumentation, the application of terahertz technology in various fields has been paid more and more attention. Owing to the unique characteristic advantages, terahertz technology has been showing a broad future in the fields of fast, non-damaging detections, as well as many other fields. Terahertz technology combined with other complementary methods can be used to cope with many difficult practical problems which could not be solved before. One of the critical points for further development of practical terahertz detection methods depends on a good and reliable terahertz spectral database. We developed a BS (browser/server) -based terahertz spectral database recently. We designed the main structure and main functions to fulfill practical requirements. The terahertz spectral database now includes more than 240 items, and the spectral information was collected based on three sources: (1) collection and citation from some other abroad terahertz spectral databases; (2) collected from published literatures; and (3) spectral data measured in our laboratory. The present paper introduced the basic structure and fundament functions of the terahertz spectral database developed in our laboratory. One of the key functions of this THz database is calculation of optical parameters. Some optical parameters including absorption coefficient, refractive index, etc. can be calculated based on the input THz time domain spectra. The other main functions and searching methods of the browser/server-based terahertz spectral database have been discussed. The database search system can provide users convenient functions including user registration, inquiry, displaying spectral figures and molecular structures, spectral matching, etc. The THz database system provides an on-line searching function for registered users. Registered users can compare the input THz spectrum with the spectra of database, according to the obtained correlation coefficient one can perform the searching task very fast and conveniently. Our terahertz spectral database can be accessed at http://www.teralibrary.com. The proposed terahertz spectral database is based on spectral information so far, and will be improved in the future. We hope this terahertz spectral database can provide users powerful, convenient, and high efficient functions, and could promote the broader applications of terahertz technology.     

基于Web的实时漆包线材生产设备监控平台设计

为了实现漆包机生产的远程监控,设计了一款基于Web的实时漆包机远程监控平台。该平台使用模块化,可扩展的设计方案,采用了Spring MVC的后台Web应用程序框架,基于Modbus协议的数据交互,Ajax方式的网络数据异步提交以及无刷新的图表显示技术。传统的监控平台只能通过以太网在企业内部访问,而该平台可接入互联网,可实现随时随地通过电脑及或者移动终端对生产设备各部分的温度点、电机风机转速、耗电量统计的实时监视,对温度的上下限及电机转速进行远程控制,接收设备状态异常的实时报警,数据存储分析。实验测试表明,该平台的实时性和稳定性均能达到车间生产的要求。     

基于Matlab数据库工具箱的实验数据自动抽取及应用

矩阵计算和多领域的算法库是Malab科学计算软件的核心,它所提供的大量函数库为科研工作者进行专业领域实验提供了巨大的方便。Matlab数据库工具箱虽然开启了自动化调用数据的功能,但是并不是每位科学实验的研究者均具备数据库编程和书写SQL语句的技能,而大规模参数赋值却是科学实验的基础。因此通过介绍工具箱中Query Builder的使用,建立ODBC/JDBC兼容数据源,对大规模实验数据进行自动抽取数据、变量赋值及图形化表示、函数测试及调用。实现不书写任何计算机语句,完成大规模数据的调用赋值以及函数调用的功能,旨在帮助实验者快速完成物理数据的计算工作。     

应用超高效液相色谱-四极杆-飞行时间质谱建立茶叶中农药残留的筛查与确证方法

基于超高效液相色谱-四极杆-飞行时间质谱(UPLC-QTOF-MS),使用UNIFI软件建立91种农药残留的筛查与确证方法,进行定性方法验证并应用于流通市场中茶叶的筛查检测。通过对收集的农药认证标准物质(CRM)分析,构建91种农药化合物的质谱数据库。样品经乙腈提取,固相萃取柱净化,Acquity BEH C18色谱柱分离,在MS^E模式下进行全信息采集(ESI+), UNIFI软件对数据进行匹配分析。设置保留时间最大偏差为±0.1 min,精确质量偏差阈值为±5×10^-6,可识别加合物形式包括[M+H]⁺、[M+Na]⁺、[M+K]⁺、[M+NH₄]⁺。参照SANTE/11813/2017指南进行定性方法学验证。在21份茶叶样品中添加混合标准溶液至4个水平(0.01、0.05、0.10、0.20 mg/kg),确定每种农药在茶叶样品中的筛查检出限(SDL),共评估了1911种农药/样品组合。发现有66种农药的SDL为0.01 mg/kg, 8种农药的SDL为0.05 mg/kg, 1种农药的SDL为0.10 mg/kg, 3种农药的SDL为0.20 mg/kg,共有13种农药的SDL大于0.20 mg/kg。一种农药在筛查检测中存在基质抑制效应。最后,应用建立的方法分析了流通市场中22份茶叶样品的农药残留情况,从6份茶叶样品中筛查检测出6种农药化合物,经人工鉴定均为阳性。该法为茶叶中农药残留的高通量筛查检测提供了参考。     

Assessment of Hydrocarbon Electron‐Impact Ionization Cross Section Measurements for Magnetic Fusion

Partial ionization cross section experiments have been carried out recently at the University of Innsbruck for three types of hydrocarbons, i.e. acetylene, ethylene and propene. Cross section data fits are generated and compared to the compilation of earlier experimental data summarized in the online database HYDKIN [www.hydkin.de]. New data fits are brought into a suitable form to be incorporated into the database. In order to illuminate underlying dissociation mechanisms the energy dependence of branching ratios above energies of 20 –30 eV is reviewed in light of the present results (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)