Development of an information-intensive structure–activity relationship model and its application to human respiratory chemical sensitizers

Structure–activity relationship (SAR) models are recognized as powerful tools to predict the toxicologic potential of new or untested chemicals and also provide insight into possible mechanisms of toxicity. Models have been based on physicochemical attributes and structural features of chemicals. We describe herein the development of a new SAR modeling algorithm called cat-SAR that is capable of analyzing and predicting chemical activity from divergent biological response data. The cat-SAR program develops chemical fragment-based SAR models from categorical biological response data (e.g. toxicologically active and inactive compounds). The database selected for model development was a published set of chemicals documented to cause respiratory hypersensitivity in humans. Two models were generated that differed only in that one model included explicate hydrogen containing fragments. The predictive abilities of the models were tested using leave-one-out cross-validation tests. One model had a sensitivity of 0.94 and specificity of 0.87 yielding an overall correct prediction of 91%. The second model had a sensitivity of 0.89, specificity of 0.95 and overall correct prediction of 92%. The demonstrated predictive capabilities of the cat-SAR approach, together with its modeling flexibility and design transparency, suggest the potential for its widespread applicability to toxicity prediction and for deriving mechanistic insight into toxicologic effects.     

PHI: A powerful new program for the analysis of anisotropic monomeric and exchange‐coupled polynuclear d‐ and f‐block complexes

A new program, PHI, with the ability to calculate the magnetic properties of large spin systems and complex orbitally degenerate systems, such as clusters of d‐block and f‐block ions, is presented. The program can intuitively fit experimental data from multiple sources, such as magnetic and spectroscopic data, simultaneously. PHI is extensively parallelized and can operate under the symmetric multiprocessing, single process multiple data, or GPU paradigms using a threaded, MPI or GPU model, respectively. For a given problem PHI is been shown to be almost 12 times faster than the well‐known program MAGPACK, limited only by available hardware. © 2013 Wiley Periodicals, Inc.     

ESD qualification data used as the basis for building electrostatic discharge protected areas

ESD control programs that are based on the standards IEC61340-5-1 and ANSI/ESD S20.20 are targeted to provide safer handling of electronic parts now susceptible to damage by electrostatic discharge. However, ESD failures have occurred in EPA even when all standard control methods are met. To further improve EPAs, ESD control programs should be updated to cover all known common discharge scenarios, and multiple parallel ESD source parameters should be used to assess the level of ESD risks. In addition, a reliable ESD risk assessment should be based on discharge source circuit analysis and product sensitivity tests using the real discharge waveforms found in EPA.     

基于USB3.0 主模式高速接口卡设计

针对现行USB2.0接口已不能满足现代大容量数据高速度传输需求,提出一种基于USB3.0和FPGA的高速传输的解决方案。该方案通过配置可编程接口把EZ-USB FX3设置成master主模式,优化DMA数据传输通道,实现了电脑与接口卡之间数据高速传输。文章详细地介绍如何提高传输速度的方法,经实际传输测试,该接口卡能在传输速率高达350Mbyte/s依然能保持正确无误的高速传输。     

通过本科生研究计划培养大学生创新能力的几点思考

上海交通大学“本科生研究计划（PRP）”于2001年启动以来,立足于培养学生创新意识和科研能力。目前。PRP工作已作为完整的本科教育的一部分纳入到常规的教学工作之中,教学效果显著。由于PRP针对的主要是大学二、三年级的学生。大部分学生都是首次参加此类活动,如何以PRP为依托,最大限度地培养大学生的创新能力,为大学生以后的毕业设计甚至研究生的进一步学习打下坚实的基础,是一个值得探讨的课题。笔者通过参与指导了多期PRP项目。从选题、指导等方面讨论了PRP实践应注意的问题。     

基于OMA标准的FOTA技术研究

本文介绍了近年来出现的以FOTA(固件更新)技术为代表的MDM(移动设备管理)发展现状,主要研究了基于OMA(开放移动联盟)标准的FOTA技术框架和一些关键技术特征,最后对FOTA在中国移动市场所面临的问题进行了分析.     

单元测试在软件开发过程中的作用

单元测试是整个软件开发过程中的一个重要环节。执行一个完备的单元测试方案将会提高整个开发过程的时间效率,验证软件功能与详细设计说明的一致性,能确保集成测试的有效性和提高软件开发的成本效率。     

就单摆问题引入大学物理教学新模式

单摆教学的过程中引入MATLAB数值计算的教学新模式,可以有效地改善大学物理教学的枯燥方式,有助于提高学生对大学物理课中抽象的、复杂的物理现象和规律的理解,也有助于促进对所学数学知识的实际应用.这种新教学模式是深化高等工程教育改革、加快新工科建设、促进创新型工科人才培养的有效手段.     

基于C++Builder的天测罗经差算法研究

利用《航海天文历》查表的方法来获得罗经差的计算过程比较复杂.基于C Builder语言编程,根据观测太阳测定罗经差的计算公式,提出了一种新型的天测罗经差算法.以某舰实测数据为基础,进行计算机仿真,结果表明该方法克服了传统的查表法计算繁琐、不能满足实时定位的缺点,提高了计算效率和计算精度,具有一定的可行性.     

Application of an adiabatic precision calorimeter in the field of organic reactions

Adiabatic calorimetry is a suitable method for investigations of reactions because the generated heat remains completely in the reactor. For the investigation of organic reactions, the adiabatic precision calorimeter ACTRON 5 is used. The alcoholyses of phenyl isocyanate and 1,2-butyleneoxide were investigated. The temperature-time course was estimated by means of the nonlinear program TA-kin. Inclusion of the concentration-time course in the estimation procedure led to an increase in the reliability of the parameters. Probes were taken during isoperibolic measurements and were analysed by means of HPLC.