琥珀酸氢十八酯晶体(OHS)的拉曼光谱研究

为了了解琥珀酸氢十八酯晶体（OHS）的结构,本文测定了OHS晶体几何配置为y^-(zx)y和y^-(zz)y和几何配置为y^-(xz)y和^y-(xx)y的拉曼光谱,实验表明：涉及到OHS烷烃链的几个振动模式都出现偏振动,由此可推测其晶体结构可能是以双聚体沿[100]和[001]方向排列成层,沿[010]方向堆垛,OHS其他基团的拉曼光谱振动吸收峰也都相应出现。     

茵陈挥发油GC-MS指纹图谱分析

建立了茵陈挥发油GC-MS指纹图谱,将正交投影算法用于不同样本中共有峰的提取,提高了共有峰的识别能力,降低了由于保留时间的漂移、质谱检索匹配度不高以及色谱峰重叠而引起的共有峰识别的难度.采用共有峰率、变异率及相似度等几个指标对4个不同产地的茵陈挥发油成分进行了评价,从共性、差异和整体性等多个方面全面表征茵陈挥发油的化学模式特征.结果表明,不同产地的茵陈挥发油成分大致相同,该指纹图谱可用于茵陈中挥发油成分的质量控制.     

Transport characteristics of Rabi oscillations in the two-band superlattices

We investigated the transport characteristics of Rabi oscillations, by using numerical methods, within a two-band tight-binding model driven by dc－ac electric fields. We found that Rabi oscillations make the long-time average current a sharply change, i.e. the current have resonant peaks appearing. Rabi oscillations are destroyed by dephasing; these peaks are the signatures of Rabi oscillations on the current response. The strong interband coupling will change the conditions of Rabi oscillations and, correspondingly, changes the places where the current resonant peaks appear.     

RGW-Konferenz „Anwendung von Radioisotopen in der Metallurgie„

Es wird ein System zur Spektrenauswertung mit rechnergekoppeltem Vielkanalanalysator beschricben. Das entwickelte Rechenprogramm ermöglicht eine weitgehend automatische Spektrenbearbeitung. Notwendige Nutzerentscheidungen werden durch die Bildschirmeinheit des Vielkanalanalysators erleichtert. Für die Kopplung der Vielkanalanalysatoren vom Typ DIDAC und NTA mit dem Kleinrechner KRS 4200 über Entfernungen bis zu 100 m wurden spezielle Interfaces entwickelt.     

多波长红外激光二极管峰值光谱热漂移研究

为了满足红外激光测试技术对多光谱集成光源在光谱范围和峰值精度等方面的要求,提出了一种高精度的多波长红外激光二极管,并设计了能够集成860 nm,905 nm和1064 nm(脉冲/单模)四种激光芯片的封装结构.建立了基于上述封装结构下中心热沉的温度场分布模型,并根据数学建模工具求解的中心热沉温度场数值分布规范了中心热沉的加工工艺.为了验证多波长激光二极管中心热沉对输出峰值光谱热漂移现象的抑制效果,制备了多波长激光二极管样机,并搭建了观察其峰值光谱热漂移现象的实验装置.实验结果显示,样机仅有两种芯片的峰值光谱发生了1—3 nm的微弱漂移,并未超出规定的峰值半宽.该现象证明了多波长激光二极管的输出光谱具备较高的精度和良好的稳定性.     

Magnetic behaviors of cerium oxide-based thin films deposited using electrochemical method

Zn and Co multi-doped CeO2 thin films have been prepared using an anodic electrochemical method. The structures and magnetic behaviors are characterized by several techniques, in which the oxygen states in the lattice and the absorptive oxygen bonds at the surface are carefully examined. The absorptive oxygen bond is about 50% of the total oxygen bond by using a semi-quantitative method. The value of actual stoichiometry δ is close to 2. The experimental results indicate that the thin films are of a cerium oxide-based solid solution with few oxygen vacancies in the lattice and many absorptive oxygen bonds at the surface. Week ferromagnetic behaviors were evidenced by observed M–H hysteresis loops at room temperature. Furthermore, an evidence of relative ferromagnetic contributions was revealed by the temperature dependence of magnetization. It is believed that the ferromagnetic contributions exhibited in the M–H loops originate from the absorptive oxygen on the surface rather than the oxygen vacancies in the lattice.     

Application of artificial neural networks to the determination of pesticides by linear sweep stripping voltammetry

In this work, artificial neural network (ANN), a powerful chemometrics approach for linear and nonlinear calibration models, was applied to detect three pesticides in mixtures by linear sweep stripping voltammetry (LSSV) despite their overlapped voltammograms. Electrochemical parameters for the voltammetry, such as scan rate, deposit time and deposit potential, were evaluated and optimized from the signal response data using ANN model by minimizing the relative prediction error (RPE). The proposed method was successfully applied to the detection of pesticides in synthetic samples and several commercial fruit samples.     

基于麻雀搜索算法的土壤重金属X射线荧光光谱重叠峰解析

近年来随着土壤重金属污染的加剧,和人们环境意识的逐渐提高,科研人员对快速检测土壤重金属含量方法的研究正在不断深化。目前,X射线荧光分析法(XRF)是广泛应用于土壤重金属污染检测的方法。但由于X射线荧光光谱仪的能量分辨率有限,而一些重金属元素的荧光产额较低,一些元素的相邻谱峰出现了重叠现象。针对XRF法中元素相邻谱峰的重叠问题,提出了一种基于麻雀搜索算法(SSA)的光谱重叠峰解析方法。首先,将从河北保定地区采样得到的土壤,制备出不同含水率、不同重金属元素含量的样本并用X射线荧光光谱仪获取原始光谱数据。接着,对光谱数据进行预处理,采用谱聚类算法剔除异常光谱样本,采用Savitzky-Golay五点二次去噪法和线性本底法完成对光谱的去噪和本底扣除,并对光谱净计数用随机数法生成大量模拟光谱数据,以备后续算法使用。然后,用期望最大化法(EM)对重叠峰进行初步解析,首先设置EM算法的初始参数,并将生成的模拟光谱数据代入EM算法,当达到迭代次数时,即可初步得到高斯混合模型(GMM)中各高斯峰的期望、方差和权重参数。但由于EM算法容易受初始参数设置的影响,且易陷入局部最优而导致结果不准确,还需对EM算法进一步优化。本研究采用SSA对GMM的各参数进行全局优化,在设置SSA算法的基本参数后,将100组由EM算法得到的参数作为该算法的初始种群,并设置合适的适应度函数,通过迭代,最终得到全局最优参数,实现了重叠峰的分解。SSA受参数设置的影响较小,相比于一些传统的优化算法,如遗传算法(GA)、蚁群算法(ACO)、粒子群算法(PSO)等,具有收敛速度快、不易陷入局部最优的特点,因此,采用此算法,可以达到较好的优化效果。通过对重叠峰解析结果的分析表明,该算法可在较少的迭代次数下得到较准确的解析结果,可广泛应用于能谱重叠峰解析。     

非对称耦合量子阱的吸收非线性增强

基于V 形三能级模型运用密度矩阵方程推导了非对称耦合量子阱三阶光学非线性极化率. 具体分析了三阶吸收非线性效率（三阶光学非线性极化率与线性吸收系数之比）随阱间电子相干振荡频率的变化规律. 理论结果表明：三阶吸收非线性效率对阱间电子相干振荡频率相当敏感，当阱间电子相干振荡频率增大时三阶吸收非线性效率显著增强，而当阱间电子相干振荡频率为零时，这种非线性效率类似于单量子阱情况. 与单量子阱相比，对于已设计好的非对称耦合量子阱结构其突出特征表现在，其非线性吸收与色散特性可经由沿材料生长方向偏压进行控制. 据此，我们预期利用这种非对称耦合量子阱结构能设计成光通信中的光限幅器和可控克尔光开关.     

A Dynamic Mixture Model for Unsupervised Tail Estimation without Threshold Selection

Exceedances over high thresholds are often modeled by fitting a generalized Pareto distribution (GPD) on R⁺. It is difficult to select the threshold, above which the GPD assumption is enough solid and enough data is available for inference. We suggest a new dynamically weighted mixture model, where one term of the mixture is the GPD, and the other is a light-tailed density distribution. The weight function varies on R⁺ in such a way that for large values the GPD component is predominant and thus takes the role of threshold selection. The full data set is used for inference on the parameters present in the two component distributions and in the weight function. Maximum likelihood provides estimates with approximate standard deviations. Our approach has been successfully applied to simulated data and to the (previously studied) Danish fire loss data set. We compare the new dynamic mixture method to Dupuis' robust thresholding approach in peaks-over-threshold inference. We discuss robustness with respect to the choice of the light-tailed component and the form of the weight function. We present encouraging simulation results that indicate that the new approach can be useful in unsupervised tail estimation, especially in heavy tailed situations and for small percentiles.