Improved DOSY NMR data processing by data enhancement and combination of multivariate curve resolution with non-linear least square fitting

The quality of DOSY NMR data can be improved by careful pre-processing techniques. Baseline drift, peak shift, and phase shift commonly exist in real-world DOSY NMR data. These phenomena seriously hinder the data analysis and should be removed as much as possible. In this paper, a series of preprocessing operations are proposed so that the subsequent multivariate curve resolution can yield optimal results. First, the baseline is corrected according to a method by Golotvin and Williams. Next, frequency and phase shift are removed by a new combination of reference deconvolution (FIDDLE), and a method presented by Witjes et al. that can correct several spectra simultaneously. The corrected data are analysed by the combination of multivariate curve resolution with non-linear least square regression (MCR-NLR). The MCR-NLR method turns out to be more robust and leads to better resolution of the pure components than classic MCR.     

Simultaneous Determination of the Content of Iron and Zinc by the Spectral Correction Technique with the Use of Dibromo-o-Nitrophenylfluorone

Reactions between Fe(II) and dibromo-o-nitrophenylfluorone (DBNPF) and also between Zn(II) and DBNPF are sensitive at pH 9 in the presence of Triton X-100. The simultaneous determination of the Fe and Zn content by the spectral correction technique is shown. For analysis of water, plant, and hair samples, the reaction is selective in the presence of triethanolamine and thiourea. The recovery of Fe and Zn is between 88 and 108% and between 90.5 and 107%, and their relative standard deviation is less than 10 and 5.9%, respectively. The method makes it possible to carry out analysis of the solutions of two complexes and easily determine their characteristic constants such as the composition ratio, molar extinction ratio (), and stepwise stability constant (K).     

Quantum-chemical estimates of geometric parameters of free radicals

Experimental geometries of the HCO^· and H₂CO^·+ -electron radicals were compared with those obtained from calculations with the total energy optimization carried out in the framework of widely used ab initio and semiempirical computational procedures. For each structural form of the radicals, the magnetic resonance parameters calculated in the MNDO approximation were correlated with experimental values determined by ESR spectroscopy. Comparative analysis of the results obtained indicates the possibility of systematic correction of the optimized geometric parameters of free radicals using the results of ESR measurements. A simple computational procedure for automatic geometry correction in the MNDO approximation is developed and evaluated.     

Testing Lack-of-fit for a Polynomial Errors-in-variables Model

When a regression model is applied as an approximation of underlying model of data, the model checking is important and relevant. In this paper, we investigate the lack-of-fit test for a polynomial error-in-variables model. As the ordinary residuals are biased when there exist measurement errors in covariables,we correct them and then construct a residual-based test of score type. The constructed test is asymptotically chi-squared under null hypotheses. Simulation study shows that the test can maintain the significance level well.The choice of weight functions involved in the test statistic and the related power study are also investigated.The application to two examples is illustrated. The approach can be readily extended to handle more general models.     

摄像机标定技术在活塞视觉检测与分选中的应用研究

在机器人视觉检测及自动化分捡中,准确地校正摄像机镜头畸变对获取物体精确图像及确定物体准确位置具有重要意义。采用了带有径向畸变的小孔摄像机模型及基于线段斜率的标定方法。在标定过程中,应用线性算法求解出了镜头的径向畸变系数。实验表明,采用的标定方法简捷有效,其标定结果能够满足研究需要。     

Effects of charge on the structures and spin moments of Nil3 cluster

The structural stability and magnetic properties of the icosahedral Ni13, Ni13^＋1 and Ni13^-1 clusters have been obtained by utilizing all-electron density functional theory with the generalized gradient approximations for the exchange-correlation energy. The calculated results show that the ground states of neutral and charged clusters all favour a D3d structure, a distorted icosahedron, due to the Jahn-Teller effect. The radial distortions caused by doping one electron and by doping one hole are opposite to each other. Doping one electron will result in a 1/2 decrease and doping one hole will result in a 1/2 increase of the total spin. Both increasing interatomic spacing and decreasing coordination will lead to an enhancement of the spin magnetic moments for Nil3 clusters.     

图像平场校正方法的扩展应用研究

对于图像阵列探测器而言,由于各像元响应的不一致使得所获图像中各像元灰度存在差异（响应的非均性现象）,而图像的平场校正可以非常有效地消除图像中各像元响应的不一致性.如果将图像背景或光路中影响成像的一些因素在一定程度上看作是图像探测器的响应,认为它是响应非均匀的组成部分,根据平场校正的原理对其进行处理,则可以获得较好的效果.     

高平均功率电光开关晶体热畸变分析

 深入分析了方板构型的电光开关晶体在高功率载荷条件下的热畸变行为，讨论了光强分布对热效应的影响。以KDP晶体为例，分别计算了激光束光强为高斯分布和均匀分布时晶体的温升、相应的热应力分布、波前畸变以及热退偏。结果表明，光强的分布形式对波前畸变和热退偏的影响是不同的。相对于光强均匀分布的激光束，高斯光束减缓了光斑边沿处的温度梯度，产生的热应力较小，因此可以减弱热退偏效应；另一方面，在光束口径范围内，高斯光束产生了附加的温度分布非均匀性，因而波前畸变会大一些。     

一种多视点视频自动颜色校正系统

针对多视点视频系统中视点间图像颜色不一致的问题,提出了一种多视点视频自动颜色校正系统。通过求取目标图像和源图像间的颜色校正矩阵,判断其是否满足全局校正的要求;对不满足要求的图像,通过图像分割和K-L变换(Karhunen-Loeve transform),建立起目标图像和源图像中各分割区域间的局部映射关系,并通过感兴趣区域匹配,来实现对源图像的校正,最后通过视频跟踪技术实现对视频图像的校正。以标准的多视点测试图像集为例,通过将新方法与直方图匹配、全局一维线性校正算法等进行比较,表明新方法能消除匹配失真的影响,且具有较好的颜色校正效果。研究结果表明该系统可以很好地揭示图像间的颜色变化关系,并且具有很好的内容自适应性,是一种有效的多视点视频图像系统颜色校正方法。