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.     

Density functional study of α-graphyne derivatives: Energetic stability,atomic and electronic structure

The energetic stability, atomic and electronic structures of α-graphyne and its derivatives (α-GYs) with extended carbon chains were investigated by density functional (DF) calculations in this work. The studied α-GYs consist of hexagon carbon rings sharing their edges with carbon atoms N=1–10. The structure and energy analyses show that α-GYs with even-numbered carbon chains have alternating single and triple C–C bonds (polyyne), energetically more stable than those with odd-numbered carbon chains possessing continuous double C–C bonds (polycumulene). The calculated electronic structures indicate that α-GYs can be either metallic (odd N) or semiconductive (even N) depending on the parity of number of atoms on hexagon edges despite the edge length. The semiconducting α-graphyne derivatives are found to possess Dirac cones (DC) with small direct band gaps 2–40 meV and large electron velocities 0.554×10⁶–0.671×10⁶ m/s, 70–80% of that of graphene. Our DF studies suggest that introducing sp carbon atoms into the hexagon edges of graphene opens up an avenue to switch between metallic and DC electronic structures via tuning the parity of the number of hexagon edge atoms.     

三维荧光光谱结合二阶校正方法同时测定水中两种酚类

水是生命之源,人们日常生产生活离不开水。近年来水体污染日趋严重,已经危害到人类的健康。酚类化合物(Phenolic Compound)是一种广泛存在且很难降解的有机污染物,指的是芳香烃中苯环上的氢原子被羟基取代所生成的含羟基衍生物,毒性很强,对动植物及人类的生命活动有严重危害。实验研究对象选取间苯二酚(resorcinol,RES)和对苯二酚(hydroquinone,HYD)来配制待测样本,并且在其中3组预测样本中加入苯酚(phenol,PHE)作为干扰物,待测样本和空白溶剂分别用FS920稳态荧光光谱仪(edinburgh instruments,EI)扫描得到荧光光谱数据。对所得到的数据通过扣除空白溶剂法来消除拉曼散射的影响,得到的数据在消除干扰的同时最大程度保留下来原光谱所包含的重要信息。校正后光谱变得更加圆滑,荧光强度显著增强,因此,校正处理后的光谱信息更为准确。利用三维荧光光谱(EEM)结合平行因子分析(PARAFAC)和交替惩罚三线性分解(APTLD)两种二阶校正方法,分别完成在不含干扰物和含有干扰物、同时激发-发射光谱严重重叠时对间苯二酚、对苯二酚的快速、直接、准确测量,并给出定性、定量分析结果。PARAFAC算法对混合体系的组分数(即化学秩)较敏感,组分数选取过大易使其陷入计算"沼泽",迭代次数增多,计算耗时变长。故本文利用核一致诊断法(CORCONDIA)预估计出准确的组分数,保证PARAFAC算法更加快速准确。从定性分析结果知,当不含有干扰物时,PARAFAC能够准确分辨出间苯二酚和对苯二酚,二者荧光峰位置极为接近,很难用传统方法分辨,体现出将三维荧光光谱技术与化学计量学二阶校正方法相结合所具有的"二阶优势";定量分析结果给出,在有干扰物共存时,分别应用两种二阶校正法解析光谱数据结果显示:PARAFAC的浓度预测回收率为93.4%±0.5%~97.1%±1.0%,预测均方根误差小于0.190 mg·L^-1;APTLD的浓度预测回收率为95.9%±1.6%~97.2%±0.8%,预测均方根误差小于0.116 mg·L^-1,通过比较两种方法性能得:PARAFAC对待测物组分数敏感,对待分解的光谱数据严格线性要求高;而APTLD对混合物组分数不敏感,计算速度快,抗噪声能力较强,结果稳定,具有较明显的优势。     

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.     

ON THE CONVERGENCE OF THE NONNESTED V-CYCLE MULTIGRID METHOD FOR NONSYMMETRIC AND INDEFINITE SECOND-ORDER ELLIPTIC PROBLEMS

This paper provides a proof for the uniform convergence rate （independently of the number of mesh levels） for the nonnested V-cycle multigrid method for nonsymmetric and indefinite second-order elliptic problems.     

一类凹与凸算子的推广

运用锥的性质以及单调迭代技巧给出了一类广义凹算子与凸算子正不动点的存在唯一性,并讨论了算子特征值方程的性质.作为应用,利用所获结果研究了一类积分方程正解的存在唯一性.     

一类混合单调算子的不动点定理

运用锥理论与迭代方法,讨论了在较弱条件下一类混合单调算子的不动点的存在唯一性,所得结果是某些已有结果的本质改进和推广.     

非同类机极小化最大完工时间的保密排序问题

提出并研究了一类非同类机的极小化最大完工时间的保密排序问题Rm||Cmax.该问题的模型参数分为若干组,每个组都由一个不愿意共享或公开自己数据的单位所拥有.基于随机矩阵变换构造了一个不泄露私有数据且与原问题等价的安全规划模型,求解该安全模型可以获得问题的最优解,而且各单位的隐私数据仍然保持不被泄露.