用亚图参数与回归技术估计和预测烷烃的核磁共振碳谱

系统研究了分子建模在波谱分析中的应用.采用多元线性回归算法(MLR)估计和预测了60余种烷烃的碳谱化学位移.烷烃中碳原子由十余种对应于所谓根亚树的相嵌频率描述子所决定.这些描述子等于由2~5个碳原子组成的更小结构骨架组成.说明了所用描述子作为很有用的工具可适当地描述烷烃中碳所处微观环境.同时还比较了与神经网络的计算结果.     

基于矢量衍射理论的相位型光瞳滤波器设计

根据矢量衍射理论,提出了一种设计纯相位型光瞳滤波器的新方法根据该方法所设计的滤波器主要应用于采用高数值孔径显微物镜的成像系统对点扩散函数中的指数因子进行二次近似处理后,可以得到超分辨参量与滤波器参量的近似关系式以三区相位型滤波器为例,讨论了该近似关系式的有效性给出一个设计实例,根据所要求的超分辨性能要求设计滤波器.模拟结果表明,该滤波器达到了设计要求,最后利用共焦系统点扩散函数的乘积特性,大大减弱了旁瓣的影响.     

Bogdanov-Takens bifurcation in a delayed Michaelis-Menten type ratio-dependent predator-prey system with prey harvesting

In this paper, we study a delayed Michaelis-Menten Type ratio-dependent predator-prey model with prey harvesting. By considering the characteristic equation associated with the nonhyperbolic equilibrium, the critical value of the parameters for the Bogdanov-Takens bifurcation is obtained. The conditions for the characteristic equation having negative real parts are discussed. Using the normal form theory of Bogdanov-Takens bifurcation for retarded functional differential equations, the corresponding normal form restricted to the associated two-dimensional center manifold is calculated and the versal unfolding is considered. The parameter conditions for saddle-node bifurcation, Hopf bifurcation and homoclinic bifurcation are obtained. Numerical simulations are given to support the analytical results.     

Simultaneous estimation and variable selection in median regression using Lasso-type penalty

We consider the median regression with a LASSO-type penalty term for variable selection. With the fixed number of variables in regression model, a two-stage method is proposed for simultaneous estimation and variable selection where the degree of penalty is adaptively chosen. A Bayesian information criterion type approach is proposed and used to obtain a data-driven procedure which is proved to automatically select asymptotically optimal tuning parameters. It is shown that the resultant estimator achieves the so-called oracle property. The combination of the median regression and LASSO penalty is computationally easy to implement via the standard linear programming. A random perturbation scheme can be made use of to get simple estimator of the standard error. Simulation studies are conducted to assess the finite-sample performance of the proposed method. We illustrate the methodology with a real example.     

Development of Zinc‐Specific iCEST MRI as an Imaging Biomarker for Prostate Cancer

The healthy prostate contains the highest concentration of mobile zinc in the body. As this level decreases dramatically during the initial development of prostate cancer, in vivo detection of prostate zinc content may be applied for diagnosis of prostate cancer. Using ¹⁹F ion chemical exchange saturation transfer magnetic resonance imaging (iCEST MRI) and TF‐BAPTA as a fluorinated Zn‐binding probe with micromolar sensitivity, we show that iCEST MRI is able to differentiate between normal and malignant prostate cells with a 10‐fold difference in contrast following glucose‐stimulated zinc secretion in vitro. The iCEST signal decreased in normal prostate cells upon downregulation of the ZIP1 zinc transporter. In vivo, using an orthotopic prostate cancer mouse model and a transgenic adenocarcinoma of the mouse prostate (TRAMP) model, a gradual decrease of >300 % in iCEST contrast following the transition of normal prostate epithelial cells to cancer cells was detected.     

One‐Step Pyro‐Synthesis of a Nanostructured Mn3O4/C Electrode with Long Cycle Stability for Rechargeable Lithium‐Ion Batteries

A nanostructured Mn₃O₄/C electrode was prepared by a one‐step polyol‐assisted pyro‐synthesis without any post‐heat treatments. The as‐prepared Mn₃O₄/C revealed nanostructured morphology comprised of secondary aggregates formed from carbon‐coated primary particles of average diameters ranging between 20 and 40 nm, as evidenced from the electron microscopy studies. The N₂ adsorption studies reveal a hierarchical porous feature in the nanostructured electrode. The nanostructured morphology appears to be related to the present rapid combustion strategy. The nanostructured porous Mn₃O₄/C electrode demonstrated impressive electrode properties with reversible capacities of 666 mAh g^?1 at a current density of 33 mA g^?1, good capacity retentions (1141 mAh g^?1 with 100 % Coulombic efficiencies at the 100^th cycle), and rate capabilities (307 and 202 mAh g^?1 at 528 and 1056 mA g^?1, respectively) when tested as an anode for lithium‐ion battery applications.     

铁基水处理材料除砷技术的研究进展

自然环境中的砷污染问题被认为是全球最严重的环境威胁之一,人类长期暴露于含砷饮用水环境中会引起各种疾病的发生,因此,开发经济有效的除砷技术一直是砷污染治理领域的研究热点。铁基水处理材料由于其对砷的良好亲和力、表面反应活性强、价廉易制、便于回收等特点,一直备受关注。本文综述了近年来不同铁基水处理材料如铁(氢)氧化物、纳米零价铁、铁基多金属氧化物复合材料除砷技术的研究进展,论述了铁基水处理材料对水相中砷去除的影响因素及机理;同时,对影响铁基水处理材料砷解吸的因素和毒性评估研究进行了总结;指出了目前铁基水处理材料砷污染去除技术研究中存在的主要问题,并对水相砷污染去除技术研究中值得关注的重要发展方向进行了展望。     

Phenol Inhibition and Restoration of the Bioactivity of Anaerobic Granular Sludge

Inhibition and restoration of different concentrations of phenol on the bioactivity of anaerobic granular sludge were investigated with laboratory-scale equipment. It indicated that phenol concentration lower than 50 mg/l show no inhibitory effect on bioactivities of granular sludge. However, methane productivity, extracellular polymeric substances (EPS) content, and coenzyme F(420) activity were decreased by varying degrees when phenol concentration adopted for inhibition ranged between 50 and 400 mg/l. Noticeably, methane productivity could be fully or partly restored in case the phenol was removed after 24 h of phenol inhibition.     

磁共振碳谱研究:应用分子子图指数估计与预测卤代烃化学位移

系统研究了核磁共振碳谱(¹³C NMR)与化学位移规律及其定量构谱关系(QSSR).本文提出了一组含多元素组成的分子子图指数矢量(VMSG),并发现它与卤代烃化学位移(CSRX)有很好线性相关性.采用多元线性回归(MVLR)进行准确估计与预测,结果良好.     

痕量银的催化动力学光度法研究——银(Ⅰ)-乙二胺-过硫酸铵-还原型酚酞新体系

催化动力学法测定银的指示反应多为配他体取代反应与氧化还原反应,通常以后者的灵敏度较高,重现性较好,Mueller依据过硫酸钾-对氨基苯磺酸-乙二胺反应体系建立的催化动力学法,其灵敏度达1×10^-3μg/ml。