Effect of signal intensity normalization on the multivariate analysis of spectral data in complex ‘real‐world’ datasets

Spectral signal intensities, especially in ‘real‐world’ applications with nonstandardized sample presentation due to uncontrolled variables/factors, commonly require additional spectral processing to normalize signal intensity in an effective way. In this study, we have demonstrated the complexity of choosing a normalization routine in the presence of multiple spectrally distinct constituents by probing a dataset of Raman spectra. Variation in absolute signal intensity (90.1% of total variance) of the Raman spectra of these complex biological samples swamps the variation in useful signals (9.4% of total variance), degrading its diagnostic and evaluative potential. Using traditional spectral band choices, it is shown that normalization results are more complex than generally encountered in traditionally designed sample sets investigating limited chemical species. We demonstrate that no choice of a single band proves to be appropriate for predicting all the reference parameters, instead requiring a tailored normalization routine for each parameter. Of the reference parameters studied in the chosen system, signals from pathogenic adducts in ocular tissues called advanced glycation endproducts were most prominent when normalizing about the 1550–1690 cm⁻¹ region of the spectrum (17.5% of total variance, compared with 0.3% for unnormalized), while prediction of pentosidine and gender were optimized by normalization about the 1570 (R² = 0.97 vs 0.57 for unnormalized) and 1003 cm⁻¹ (p < 0.0000001 vs p < 0.01 for unnormalized) bands, respectively. The data obtained point to the extreme sensitivity of multivariate analysis to signal intensity normalization. Some general guidelines for making appropriate band choices are given, including the use of peak‐finding routines. Copyright © 2008 John Wiley & Sons, Ltd.     

Superconducting characteristics of (Bi, Pb)-2223 single crystals with controlled oxygen-content

Critical current density was measured for oxygen-controlled (Bi, Pb)-2223 single crystals before and after the irradiation with gold ions in a magnetic field parallel to the irradiation-induced defects along the c-axis. Eleven specimens prepared in different annealing conditions were measured. The condensation energy density of each specimen was evaluated from the observed critical current density by using the summation theory of pinning forces of columnar defects and the flux creep theory. It was found that the specimen heat-treated at 1 atm in oxygen atmosphere has the highest condensation energy density among all specimens. Hence, it is speculated that the optimum oxygen pressure for the anneal is around 1 atm.     

利用DDA方法计算大气气溶胶粒子光学特性

大气气溶胶是大气的重要组成部分,其光学特性是研究大气辐射传输特性的重要参量。本文基于DDA方法,对不同形状气溶胶粒子的光学特性进行计算,得到气溶胶粒子的消光因子、吸收因子随波长变化的数值结果。结合Muller散射矩阵,给出了气溶胶粒子散射强度和极化度的角分布,为研究大气辐射传输提供了有效的方法。     

红外区磷化稼散射强度的计算与分析

根据Mie散射理论,对磷化稼粒子光散射特性进行了数值计算与理论分析,得到了散射强度与散射角、入射波长以及偏振度与散射角的关系。研究表明,红外波段光散射很小,前向散射占有优势,粒子半径越大,前向散射越强,并且在散射角900方向上能观测到线偏振光,对研究GaP红外光学特性提供了理论参考。     

基质折射率对金属粒子散射特性的影响

基于Mie散射理论,给出了金属粒子的散射、吸收和消光截面以及散射场强度的计算公式,并计算了三种金属(金、银、铜)粒子在不同折射率基质中的光学截面和散射强度.结果表明,在近红外区,这三种金属粒子的散射行为随基质折射率的变化规律相同,折射率越大散射特性越明显.     

ITER高温超导电流引线的高安全分流器研究

电流引线是室温电源电缆与低温磁体之间的电连接部件.高温超导材料在液氮温度下具有零电阻率和低热导率的特性,用它做成的电流引线可以大大减小低温系统的热负荷,从而减少制冷设备投资及系统运行费.高温超导电流引线可以分为阻性换热器段和高温超导段两部分(其中还包括各部件间的连接部分).高温超导段的分流器设计关系到冷端热负荷大小以及超导段失超后的安全问题.为了研究国际热核聚变试验堆(ITER)电流引线高安全性能,专门设计、试验了68kA引线的1/90实验样品.本文通过对比全CuBe(cu-2%Be)分流器、全不锈钢分流器和二元分流器的失冷故障(LOFA)实验结果,证明二元分流器能够克服安全性和冷端漏热矛盾,可以满足ITER高安全性的要求.     

交叉色关联噪声驱动的单模激光系统统计性质研究

采用交叉色关联的加性色噪声和乘性色噪声驱动的单模激光立方模型,通过诺维科夫理论和福克斯近似以及斯特拉托诺维奇近似,得到反映激光统计性质的强度关联函数C的表达式;研究关联时间τ、净增益系数a₀和交叉关联强度λ对强度关联函数C的影响.数值模拟发现,在阈值以上（a₀>0）时,关联函数C随关联时间τ的增大而增大;在阈值以下（a₀<0）时,关联函数C随关联时间τ的增大而减小.无论在阈值以上还是阈值以下,关联函数C均随交叉关联强度λ的增大而减小.在C-a₀曲线上存在单峰. 关键词： 单模激光 交叉关联 强度涨落 强度关联函数     

甲基紫分子拉曼激发虚态的研究

从拉曼峰强入手,求得了甲基紫分子的“时间分辨键极化率”,并与第一原理计算的基态电子密度做对比,讨论了该分子的激发拉曼虚态的性质.研究结果表明,该分子的拉曼激发虚态中电子向分子外围以及两环之间的键流动,并且拉曼弛豫后的键极化率分布与基态电子的密度分布相似.通过研究键极化率的弛豫过程,发现连接两环的键上的键极化率弛豫时间较其他键大.这些结果说明了甲基紫这类双环分子拉曼激发虚态的性质,这对于研究拉曼散射的中间态具有一定意义. 关键词： 拉曼峰强 时间分辨键极化率 弛豫特征时间     

GaMnN铁磁共振隧穿二极管自旋电流输运以及极化效应的影响

通过理论计算研究GaMnN铁磁共振隧穿二极管自旋电流输运特性.理论结果表明在电流特性曲线上出现两个明显的自旋分裂峰.该电流自旋分裂峰和相应的自旋极化随温度的升高而逐渐减小消失.当进一步考虑到GaN异质结界面极化电荷影响时,自旋向下的电流共振峰得到明显增强,同时电流的自旋极化也得到相应的提高.在一定的极化电荷条件下,可以获得较高的自旋极化电流. 关键词： GaMnN 共振隧穿 自旋电流 极化电荷     

ZnO压敏陶瓷介电损耗的温度谱研究

利用Novocontrol宽频介电谱仪在-100—20 ℃温度范围内测量了ZnO-Bi₂O₃系压敏陶瓷的介电频谱,其频率范围为10^-2—10⁶ Hz. 研究表明： ZnO压敏陶瓷特征损耗峰的活化能分别为0.26和0.36 eV,结合实验条件、理论计算结果及其他现象的分析排除了特征损耗峰源于阴极电子注入、夹层极化和偶极子转向极化的可能.热刺激电流（TSC）谱共出现三个峰,其中高温峰对应于TSC实验加压过程引入的热离子极化,而中温峰和低温峰对应于介电损耗峰. 在分析的基础上,提出了ZnO压敏陶瓷的特征损耗峰起源于耗尽层内本征缺陷的电子弛豫过程. 关键词： ZnO压敏陶瓷 本征缺陷 介电谱 热刺激电流