Classification of oxide glasses: A polarizability approach

A classification of binary oxide glasses has been proposed taking into account the values obtained on their refractive index-based oxide ion polarizability α_O2−(n₀), optical basicity Λ(n₀), metallization criterion M(n₀), interaction parameter A(n₀), and ion's effective charges as well as O1s and metal binding energies determined by XPS. Four groups of oxide glasses have been established: glasses formed by two glass-forming acidic oxides; glasses formed by glass-forming acidic oxide and modifier's basic oxide; glasses formed by glass-forming acidic and conditional glass-forming basic oxide; glasses formed by two basic oxides. The role of electronic ion polarizability in chemical bonding of oxide glasses has been also estimated. Good agreement has been found with the previous results concerning classification of simple oxides. The results obtained probably provide good basis for prediction of type of bonding in oxide glasses on the basis of refractive index as well as for prediction of new nonlinear optical materials.     

Study of gas-liquid partitioning of alkane solutes in several organic solvents by using principal component analysis and linear solvation energy relationships

Principal component analysis (PCA) was used to extract the number of factors which can describe the 737 gas-liquid partition coefficients of five linear, four branched, and two cyclic alkanes in 67 common solvents. Based on the reconstruction of partition coefficient data matrix, we concluded that the experimental dataset could readily be reduced to two relevant factors. Using only these two factors, there were no errors larger than 3%, 7 cases had errors larger than 2%, and in 34 cases, errors were between 1 and 2%. n-Hexane and ethylcyclohexane were chosen as the test factors, and all other partition coefficients were expressed in terms of these two test factors. Prediction of the logarithmic partition coefficient of these alkanes in seven chemically different solvents, which were originally excluded from the data matrix, was excellent: the root mean square error was 0.064, only in 11 cases the errors were larger than 1%, and only 3 had errors larger than 4%.Linear solvation energy relationships (LSERs) using both theoretical and empirical solvent parameters were used to explain the molecular interactions responsible for partition. Several combinations of parameters were tried but the standard deviations were not less than 0.31. This could be attributed to the model itself, imprecisions in the data matrix or in some of the LSER parameters. Solvent cohesive parameters and surface tension in combination with polarity-polarizability or dispersion parameters perform the best.Finally, the two principal component factors were rotated onto the most relevant physicochemical parameters that control the gas-liquid partitioning phenomena.     

Synchrotron X-ray absorption of LaCoO3 perovskite

LaCoO₃ perovskite was prepared at 700°C using citrate precursors. The product was then characterized with X-ray diffraction (XRD) and X-ray absorption spectroscopy (XAS). The powder XRD pattern indicates rhombohedral or its monoclinic I2/a subgroup symmetry. The electronic configuration and the short-range atomic structure of the LaCoO₃ perovskite at room temperature were investigated using synchrotron near-edge X-ray absorption spectroscopy (XANES) and extended X-ray absorption spectroscopy (EXAFS). From the XANES region of the XAS we conclude that Co(III) is at least partly in its intermediate- or high-spin state, which is in accordance with most of the published literature on LaCoO₃ perovskite. The EXAFS region of the LaCoO₃ perovskite spectrum, which up to now was almost not investigated, was simulated satisfactorily for the first two radial structure peaks in terms of the dominant scattering contributions generated with the FEFF8 code and the structural information available from crystallographic data. The best simulation results were obtained with I2/a symmetry. The obtained amplitude reduction factor, zero-energy shift and Debye-Waller factors are useful reference values for data analyses of similar compounds like partly substituted LaCoO₃ perovskite, such as La_1−xCa_xCoO₃ or La_1−xSr_xCoO₃, which are materials of technical interest in catalyst and other applications.     

Fermentation characteristics and the dynamic trend of chemical components during fermentation of Massa Medicata Fermentata

As a representative of traditionally fermented Chinese medicine, Massa Medicata Fermentata (MMF) shows the functions of invigorating the spleen and stomach and promoting digestion, which plays an important role in the treatment of gastrointestinal diseases. The fermentation mechanism and the key factors that affect the quality of MMF have not been revealed yet, which has become an urgent issue that limits its clinical application. This article aims to systematically and comprehensively reveal the transformation of physical properties and the dynamic trend of chemical components including substrate components, volatile components, and lactic acid as anaerobic fermentation product during MMF fermentation. Along with obvious hyphae growth observed for MMF, the weight of MMF decreased, and the moisture and temperature increased. Through the quantified 14 components from substrate, ferulic acid increased from 45.53 ± 6.94 to 141.89 ± 78.40 μg/g, while glycosides and phenolic acids declined except caffeic acid. Also, within the 66 volatile components analyzed, alcohols and acids increased, while aldehydes and ketones decreased. Lactic acid was not detected in the fermentation substrate, but an apparent increase in lactic acid content was observed along with the increased fermentation days, resulting in 2.54 ± 0.15 mg/g on day 8. Based on the tested components, the fermentation process of MMF was discriminated into three distinct stages by principal component analysis, and an optimal fermentation time of four days was proposed. The results of this study will be of great significance to clarify the characteristics of fermentation and conduce to improving quality standards of MMF.     

高维稳健主成分聚类方法及其应用研究

随着信息技术的高速发展,每条数据所包含的信息越来越丰富,使得数据不可避免地含有异常值,且随着维数的增加,异常值出现的可能性更大。传统的主成分聚类分析对异常值特別敏感,基于MCD估计的主成分聚类方法虽然对异常值具有防御作用,但是在高维数据下MCD估计的偏差过大,其稳健性显著降低,而且当维数大于观测值个数时MCD估计失效。为此本文提出了基于MRCD估计的稳健主成分聚类方法,数值模拟和实证分析表明,基于MRCD估计的主成分聚类分析的效果优于传统的主成分聚类分析和基于MCD估计的主成分聚类分析,尤其是在维数大于样本观测值的情况下,MRCD估计更为有效。     

基于MELMD-ICA的光纤振动信号降噪方法

针对分布式光纤传感系统所采集含噪信号,提出一种改进集成局部均值分解(MELMD)联合独立成分分析(ICA)的降噪方法,引入排列熵判决机制提高抑制模态混叠与虚假分量能力。首先使用MELMD方法分解含噪信号得到乘积函数(PF)并进行信号重构;将含噪信号和重构信号求差得到虚拟噪声,构造虚拟通道;然后使用ICA对含噪信号和虚拟通道进行信噪分离,得到最终结果。通过实验验证,该方法与EMD-ICA,EEMD-ICA,MELMD相比,能更好地消除信号中的噪声,保留信号的特征信息。     

基于梯度能带结构的高速非制冷中波红外HgCdTe探测器

报道了基于梯度能带结构的高速室温中波红外HgCdTe器件,器件设计为n-on-p同质结结构,在300 K的零偏压条件下达到了1.33 ns（750 MHz）的总的响应时间,相对于非制冷的碲镉汞器件和工作于高偏压下的碲镉汞APD器件响应速度有所提高。基于一维模型的分析表明,吸收层中的组分梯度可以形成内置电场并改变了载流子的输运特性,该模型由不同组分梯度的HgCdTe器件的实验对比验证。因此,此项工作优化了高速HgCdTe中波红外探测器的设计,并为设计超快中波红外光电探测器提供了一种可行的思路。     

增量式块主成分分析的焊缝图像特征提取算法北大核心CSCD

针对焊缝图像特征提取的实时性问题,该文提出一种增量式块主成分分析(incremental block principal component analysis,IBlockPCA)算法,用于焊缝特征主成分的提取。该算法先将焊缝表面图像分割成子图像块并对其进行重构,然后利用提出的IBlockPCA算法对局部块图像进行增量式特征提取,并采用KNN算法对提取的特征主成分进行分类识别;最后在焊缝数据集上进行了算法的性能对比。实验结果表明,该算法在收敛率、分类率及复杂度等方面均优于其他主成分分析(principal component analysis,PCA)算法,其分类识别率为97.5%,其平均处理速度可达50 frame/s,能够满足焊缝表面图像的实时性处理需求。     

pH滴定-主成分回归法同时测定酚类同系物

本文利用pH滴定－主成分回归法同时测定了苯酚、邻苯二酚、邻苯三酚的混合物，结果良好。通过交差验证法，本文还对采样区间和采样间隔作了详细讨论。