近红外漫反射一阶导数光谱法作安体舒通质量控制研究

研究了近红外漫反射一阶导数光谱法作安休舒通粉末药品质量控制的可能性，用多变量统计分类技术，从安体舒通粉末药品的近红外漫反射一阶导数光谱，成功地鉴别了真，劣和假药，结果令人满意。     

Plasma and beam facility atomic oxygen erosion of a transition metal complex

Glassy residues of the complex bis(N,N-disalicylidene-1,2-phenylenediamino)zirconium(IV), Zr(dsp)₂, on glass slides were exposed to atomic oxygen in a plasma asher or an atomic beam facility for various amounts of lime in order to study the erosion process, determine the rate of erosion, and learn the chemical identity of the residue. The exposed films were characterized by weight loss, optical photography, profilometry, diffuse reflectance and total transmittance spectroscopy, scanning electron microscopy (SEM) with wavelength dispersive X-ray spectrometry (WDS), X-ray diffraction, and X-ray photoelectron spectroscopy (XPS). Results indicate that these films erode much more slowly polyimide (Kapton) film under identical conditions, that the erosion is very nonuniform, and that zirconium dioxide is the predominant product after extended exposure. This complex is currently being evaluated as a polymer additive.     

Charge reversal at the air/water interface as inferred from the thickness of foam films

Experiments are reported with foam films from aqueous solutions with increasing concentration of a cationic surfactant. A correlation is established between the foam film thickness and the possible variation of diffuse electric layer potential at the air/water interface from a negative value in absence of surfactant to positive values at higher surfactant concentrations. It is concluded that a charge reversal at the air/water interface is expected to occur under increasing concentration of cationic surfactants in aqueous solutions.     

Titanium dioxide as an adsorbent to enhance the detection ability of near-infrared diffuse reflectance spectroscopy

A method for quantitative determination of fish sperm deoxyribonucleic acid(fsDNA) was developed by using titanium dioxide(TiO2) as an adsorbent and near-infrared diffuse reflectance spectroscopy(NIRDRS). The selective enrichment of fsDNA was proved by comparing the adsorption efficiency of bovine serum albumin, tyrosine and tryptophan, and the low adsorption background of TiO2 was illustrated by comparing the spectra of four commonly-used inorganic adsorbents(alkaline aluminium oxide, neutral aluminium oxide, nano-hydroxyapatite and silica). The spectral feature of fsDNA can be clearly observed in the spectrum of the sample. Partial least squares(PLS) model was built for quantitative determination of fsDNA using 28 solutions, and 13 solutions with interferences were used for validation of the model. The results showed that the correlation coefficient(R) between the predicted and the reference concentration is 0.9727 and the recoveries of the validation samples are in the range of98.2%–100.7%     

Determination of triglycerides in human serum by near-infrared diffuse reflectance spectroscopy using silver mirror as a substrate

Quantitative determination of serum triglycerides was achieved in diffuse reflectance mode using silver mirror as the substrate to enhance the spectral features.     

“In-situ” drift spectroscopy of intracavity chemistry of carbonyl complexes in zeolites

Adsorption and thermal decomposition of Mo(CO)₆, Fe(CO)₅, CO₂(CO)₈ in the cage system of dehydrated faujasite type zeolite Na₅₅Y have been studied with in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) using powder samples.     

热漫散射在聚合物中的应用

从热漫散射可以获得与聚合物材料中无序结构和热运动有关的电子密度涨落、纵声子群速和等温压缩率等参数.本文介绍和评述了热漫散射的理论及其应用.     

Cluster chemistry in the solid state: Structured diffuse scattering,oxide/fluoride ordering and polar behaviour in transition metal oxyfluorides

Oxide/fluoride ordering in three families of ‘disordered’ transition metal oxyfluoride compounds is carefully investigated and used to obtain insight into why the constituent inherently acentric octahedral units do not usually order in a long range ordered polar sense. Observed highly structured diffuse intensity distributions are used in each case to analyze the local crystal chemistry and orientational ordering rules governing the way in which the dipole moments from the individual polar pseudo-octahedral units add together. The common local oxide/fluoride ordering rules, the consequences of these rules for polar behaviour on the local scale as well as the role of configurational entropy and energy minimization in suppressing long range polar order are highlighted.     

Coalescence of droplets in viscoelastic matrix with diffuse interface under simple shear flow

The coalescence process of two droplets in simple shear flow was modeled and simulated by the diffuse interface method. The collision between two droplets was investigated. The systems with small Peclet number, which denotes highly diffuse ability of concentration, were found to coalesce faster and easier due to the overlap of interfacial layers. The effect of matrix elasticity on droplet coalescence was studied thoroughly. The matrix elasticity was found to decrease the hydrodynamic interactions between droplets, and delay the coalescence process. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 1856–1869, 2007     

基于多波段漫反射光谱古陶瓷窑口无损鉴定

古陶瓷是历史的遗存, 具有不可再生性，因而理想的古陶瓷分析技术应该是无损的。为客观、有效地对古陶瓷窑口进行无损鉴定，提出了一种基于紫外、可见光和近红外的多波段漫反射光谱无损鉴定方法。针对传统单一波段古陶瓷窑口鉴定对目标特征描述不足的问题，即在可见光波段区域，漫反射光谱数据可反映古陶瓷的颜色特征，但在同一窑口烧制的陶瓷也会有不同的颜色属性，仅仅根据可见光波段的漫反射反射率来鉴定窑口来源是不合理的，在紫外与近红外波段，古陶瓷内部分子与此波段光发生作用后的漫反射光谱数据，可反映古陶瓷携带的丰富样品结构和物质属性信息，结合紫外与近红外光谱漫反射光谱数据可有效提高特征的表达，因此提出利用紫外、可见光和近红外的多波段特征提取方法。在实验过程中，基于多波段线性特征融合窑口平均鉴定准确率为92.9%，相比于单波段的窑口鉴定平均准确率91.1%提高了1.8%，实验结果验证了所提多波段方法相对单波段方法的有效性；在特征提取过程中，常用小波变换对光谱信号进行处理，但由于古陶瓷漫反射光谱波信号在紫外、可见光与近红外波段形波动大，频率变化大，因此，在小波基的选取上存在很大困难，提出利用自适应时频分析特征提取方法，其特点是可自适应分配不同频率子波本征模态函数，通过选择合适的本征模态函数来提取古陶瓷不同波段的光谱特征，但在分解过程中存在过分解现象，即虚假的本征模态函数，将所有样本与分解的本征模态函数的平均相关系数和平均方差贡献率作为选择本征模态函数的标准，实验结果表明，随着分解阶次的递增平均相关系数和平均方差贡献率递减，当分解阶次为4时，相关系数和方差贡献率都为0.30，但当分解阶次为5时，相关系数和方差贡献率仅为0.15和0.18，因此选择4阶分解，用于不同波段的特征提取；所提取的特征给与分类器进行分类时，不同波段的特征对分类的准确率贡献不同，因此在此基础上，计算不同光谱特征的散布矩阵，利用类内与类间散布矩阵的迹，计算特征融合时不同波段特征的权重，自适应分配权重并进行非线性特征融合，权重越大，表明该类特征对鉴别的贡献越大，非线性特征融合时，平均鉴定准确率为94.5%，相比于线性特征融合鉴定平均准确率92.9%提高了1.6%；其中分类器采用k最近邻分类器对来自不同窑口的古陶瓷进行无损分类识别。通过客观定量地将该方法与同类方法进行对比，朱旭峰等利用非线性特征融合方法，窑口平均鉴定准确率为86.97%，该方法比其高7.53%。刘峰等采用基于协方差阵进行特征级融合多波段方法，窑口平均鉴定准确率为89.63%，该方法比其高4.87%。实验结果表明所提方法有效、可行，可作为古陶瓷窑口鉴定的有效辅助鉴定方法。