Computer‐aided prediction of toxicity with substructure pattern and random forest

Toxicity of chemicals induced by different factors is an important consideration, especially during the drug research and development process. Thus, there is urgent need to develop computationally effective models that can predict the toxicity or adverse effects of chemicals for a specific class of chemicals. In this study, random forest (RF) was used to classify five toxicity data sets from Distributed Structure‐Searchable Toxicity database network, using substructure fingerprints calculated directly from simple molecular structure. Three model validation approaches, out‐of‐bag validation incorporated in RF, fivefold cross‐validation, and an independent validation set, were used for assessing the prediction capability of our models. The chemical space analysis of data sets was explored by multidimensional scaling plots, and outlying molecules were also detected by the proximity measure in RF. At the same time, the important substructure fingerprints, recognized by the RF technique, gave some insights into the structure features related to toxicity of chemicals. The results obtained showed that these in silico classification models with substructure patterns and RF are applicable for potential toxicity prediction of chemical compounds. Copyright © 2012 John Wiley & Sons, Ltd.     

风浪因素对海洋波导雷达回波作用机理的研究

采用文氏谱模型描述近海海洋动力环境海面的粗糙特征, 并运用海浪谱理论得到风速和均方根高度偏差的关系. 进而应用修正的离散混合傅里叶变换方法和改进的雷达散射系数模型分别计算了电磁波传输损耗和雷达散射系数. 在此基础上, 通过数值计算分析了风浪因素对海洋波导环境雷达回波功率值的影响. 结果表明, 风浪因素对不同观测高度处的传输损耗的影响均不大; 风浪因素对雷达回波功率有显著影响, 并且相对于传输损耗, 雷达散射系数项受风浪因素影响较大因而导致较大的雷达回波功率的变化.     

重复频率纳秒脉冲源程控脉冲发生器

介绍了一种可以完成脉宽、幅值、频率可调、十路脉冲输出且延时可调功能的程控脉冲发生器。硬件主要包括主电源和辅助电源、功率放大电路、控制系统处理器、数字键盘和液晶显示屏。该脉冲发生器输出脉冲宽度可在1~30 s间调节,脉冲幅值在1~15 V间调节,输出脉冲频率范围为1 Hz~30 kHz,十路脉冲输出中每路脉冲之间可以在0~1 ms范围内精确调节。该脉冲发生器可为多个脉冲源的并联运行提供延时触发,为多个绝缘栅双极型晶体管(IGBT)开关串联提供同步触发。     

小孔等离子体运动实验方法

在间接驱动惯性约束聚变的黑腔中,辐射烧蚀的高Z等离子体的流体力学运动过程对激光注入黑腔的效率、辐射场均匀性和通过诊断口的黑腔辐射温度诊断都有显著影响。为研究诊断口在黑腔辐射场中的等离子体缩口过程,用激光产生X光辐射加热低Z泡沫填充的金黑腔诊断口,以激光辐照钛平面靶产生的2～5 keV高能段窄能区X光作为背光源,用X光分幅相机获得了源靶和小孔靶两种靶型的小孔等离子体运动过程图像,研究了X光烧蚀的小孔等离子体的流体力学运动过程,探索了定量测量小孔等离子体面密度的空间分布与时间演化过程的实验诊断方法,初步给出小孔等离子体的面密度。     

Thermolysis kinetics of diethyl 2,3‐dicyano‐2,3‐di(p‐substituted phenyl)succinates

An experimental approach was developed to determine the intrinsic thermolysis rate constants of the central carbon–carbon bond during the dl/meso isomerization of diethyl 2,3‐dicyano‐2,3‐di(p‐substituted phenyl)succinates (G=H, Me, OMe, Cl, and NO₂) at temperatures ranging from 80 to 120 °C. The obtained rate constants are significantly affected by the polarity of the para substituents, in sharp contrast to their negligible effects on the dl/meso isomerization equilibrium constants. Moreover, the substituent effects on the activation enthalpies can be linearly correlated with the Hammett substituent resonance constants and the homolytic dissociation enthalpies (bond dissociation energies) of the benzylic C–H bonds of ethyl 2‐cyano‐2‐(p‐substituted phenyl)acetates. Copyright © 2011 John Wiley & Sons, Ltd.     

Photon-counting chip-interleaved iterative PIC detector over atmospheric turbulence channels

A photon-counting-based iterative parallel interference cancellation (PIC) scheme for free-space optical communications in the presence of multiple-access interference,shot noise,background radiation,and turbulence fading is designed.An efficient chip-level iterative equivalent noise estimation algorithm is also derived.Simulation results show that the proposed scheme can achieve a single-user performance,bound with the fast convergence property.More importantly,it can eliminate the bit-error rate floor of the conventional optical code-division multiple-access system with the aid of a relatively short spreading code length.     

Sequential over-barrier ionization of multi-electron atoms in the tens-to-hundreds keV/u energy range

Our previous work on the classical over-barrier ionization model for helium double ionization is extended to the complex multi-electron system of Ne.The total and q-fold ionization cross sections are calculated at energies ranging from a few tens to several hundred keV/u.The calculation results are in good agreement with the experimental data,and the energy dependence of the cross sections suggests that the multi-ionization of a strong perturbated complex atom is probably the sequential over-barrier ionization process.     

Scattering and absorption of particles by a black hole involving a global monopole

Under the conditions that the wavelength of a particle is much larger than its radius of central mass, and the Schwarzschild field is weak, the scattering of a particle has been studied by many researchers. They obtained that scalar and vector particles abide by Rutherford’s angle distribution by using the low level perturbation method and the scattered field’s approximation in a weak field. The scattering cross section of a photon coincides with the section in Newton’s field of point mass. We can obtain the photon’s polarization effect by calculating the second-order perturbation in the linear Schwarzschild field. This article discusses the scattering and absorption of a particle by a black hole involving a global monopole by using the aforesaid method.     

Novel optical packet switching scheme using OFDM label with one core router and two edge routers

In this paper, we propose and experimentally demonstrate a novel optical packet switching scheme with one core router and two edge routers, in which an orthogonal frequency division multiplexing (OFDM) signal is generated as a label. In this experiment there are two transmission spans, each span consists of 50-km SMF-28 and an erbium-doped optical fiber amplifier (EDFA) without dispersion management. A 10 Gb/s on-off keying (OOK) optical payload and a 2.5 Gb/s OFDM optical label are generated, encapsulated, and transmitted in the first span. And then old label is replaced by new label, the generated new optical packet after transmission over the second span is detached and detected. The transmission performance of the optical label and payload is experimentally investigated at the ingress router, core router and egress router.     

Filter-free ultra-wideband doublet pulses generation based on wavelength conversion and fiber dispersion effect

Filter-free ultra-wideband (UWB) doublet pulse generation is experimentally demonstrated in the optical domain based on cross-gain modulation (XGM) in semiconductor optical amplifier (SOA) and UWB-over-fiber technology is implemented by exploiting dispersion-induced pulse broadening effect in single-mode fiber (SMF). In our proposed system, the SOA generates a polarity-inversed Gaussian pulse train with respect to the injected one through the XGM. After a piece of SMF, the bandwidth of polarity-reversed Gaussian pulse broadens due to the induced dispersion. After the combination of the two light waves with a suitable time delay between them, UWB pulse is obtained. The key parameters for UWB pulse, including central frequency, 10 dB bandwidth, as well as fractional bandwidth are experimentally obtained with 8 GHz, 9.9 GHz and 123% respectively. The generated UWB doublet pulse conforms with the UWB definition of Federal Communications Commission (FCC).