微分谱结合独立成分分析对三维荧光重叠光谱的解析

多组分三维荧光重叠光谱是三维荧光光谱的数据解析中的难点之一。本文基于二维微分谱的计算原理, 充分利用三维荧光光谱具有激发光谱和发射光谱的特点, 获得了三维荧光光谱展开后的激发微分谱和发射微分谱. 之后利用独立成分分析对激发光谱或发射光谱的多组分混合微分谱分别进行解析, 得到了单一组分的激发微分谱和发射微分谱。其中三次样条插值有效的弥补了实测激发波长数据点少的缺点, 而粗糙惩罚平滑技术的引入则很大程度上减少了发射光谱的噪声,为微分谱的计算提供了有利的条件。单一组分的标准谱与解析谱的相似性系数的计算表明, 利用独立成分分析对微分谱进行解析更有利于多组分混合三维荧光光谱所含成分的识别。     

初始啁啾对脉冲频谱演变的影响

本文从理论上分析了色散和非线性对脉冲频谱的影响 ,采用数值方法求解了非线性薛定谔方程的频域解。模拟了初始啁啾对不同形状脉冲频谱的作用。研究结果表明 :初始啁啾对频谱的影响随脉冲形状而变化。对高斯型脉冲 ,正的初始啁啾导致频谱严重展宽 ,负初始啁啾对频谱影响较小。超高斯型脉冲的频谱出现了旁瓣 ,这会引起能量的损失 ;而初始啁啾对其频谱的影响并不大。孤子型脉冲的频谱受初始啁啾的影响较大 ,尤其是高阶孤子。因此 ,为了保证脉冲稳定传输 ,必须消除初始啁啾。     

基于距离度量的LAMOST光谱中连续谱异常的自动检测

连续谱异常是指恒星光谱在获得和处理过程中由于星际消光和流量定标等原因造成连续谱严重偏离甚至中断的现象,这对光谱的谱线提取以及其他一些后续处理工作带来负面影响。提出了一种基于距离度量的连续谱异常光谱的自动检测方法,相比传统人眼检查在保证正确率的情况下大大地提高了工作效率。该方法首先通过光谱的lick线指数来确定待测光谱的恒星类型,同时对待测光谱进行归一化处理;然后分别提取待测光谱和对应类型模板光谱的连续谱;最后进行连续谱模板匹配,在每个波长点计算待测光谱和其模板光谱的流量差值,分析流量差值的分布,检验有多少差值点分布在在均值(β)附近的±α个标准差(δ)的范围内,进而可确定是否有连续谱异常。实验表明提出方法的可以快速有效的识别出连续谱异常的恒星光谱。     

光谱法研究葛根素与牛血清白蛋白的相互作用

采用紫外、同步荧光和圆二色光谱法研究了葛根素（PUE）与牛血清白蛋白（BSA）的相互作用.紫外光谱表明,BSA在230nm和278nm处的吸收峰,随着葛根素浓度的增加而减小.同步荧光光谱表明,葛根素引起BSA中色氨酸残基所处微环境的疏水性降低.圆二色光谱表明,BSA在208nm和222nm处的负峰随着葛根素浓度的增加而增强,BSA中α-螺旋含量也随之增加.这表明葛根素与BSA的相互作用,可使蛋白质分子的疏水作用增强,导致BSA的肽链结构收缩,蛋白质的构象发生变化.     

量化计算在二芳基二硫代膦酸结构和光谱分析中的应用

在拉曼和红外光谱分析中，谱峰的归属直接关系到对分子结构的判定。本工作以量子化学理论计算为基础，探索对二芳基二硫代磷酸实验拉曼谱图进行谱峰归属的可行性。结果表明：二芳基二硫代膦酸理论计算谱图与实验谱图具有相关性，理论计算谱图可以指导实验谱图谱峰的归属分析。     

Surface enhanced Raman scattering of trans‐p‐coumaric and syringic acids

The vibrational spectra of trans‐p‐coumaric acid (pCA) and syringic acid (SA) are discussed. The spectral fingerprints of the organic acids observed in the infrared and Raman spectra are assigned to fundamental vibrational wavenumbers supported by quantum chemical computations. The average surface‐enhanced Raman scattering spectra of both acids have been obtained on silver colloidal solutions and the interpretation of the spectra is presented based on complementary Raman spectra and computational results for the silver salts. Copyright © 2009 John Wiley & Sons, Ltd.     

Comparative analysis of characteristic electron energy loss spectra and inelastic scattering cross-section spectra of Fe

The inelastic electron scattering cross section spectra of Fe have been calculated based on experimental spectra of characteristic reflection electron energy loss as dependences of the product of the inelastic mean free path by the differential inelastic electron scattering cross section on the electron energy loss. It has been shown that the inelastic electron scattering cross-section spectra have certain advantages over the electron energy loss spectra in the analysis of the interaction of electrons with substance. The peaks of energy loss in the spectra of characteristic electron energy loss and inelastic electron scattering cross sections have been determined from the integral and differential spectra. It has been shown that the energy of the bulk plasmon is practically independent of the energy of primary electrons in the characteristic electron energy loss spectra and monotonically increases with increasing energy of primary electrons in the inelastic electron scattering cross-section spectra. The variation in the maximum energy of the inelastic electron scattering cross-section spectra is caused by the redistribution of intensities over the peaks of losses due to various excitations. The inelastic electron scattering cross-section spectra have been analyzed using the decomposition of the spectra into peaks of the energy loss. This method has been used for the quantitative estimation of the contributions from different energy loss processes to the inelastic electron scattering cross-section spectra of Fe and for the determination of the nature of the energy loss peaks.     

Ethylene and acetylene adsorption on Cu(111) and Pt(111) studied by Auger spectroscopy

High resolution, electron impact excited, carbon Auger spectra of ethylene and acetylene adsorbed on Cu(111) and Pt(111) are compared. The spectra of ethylene on the two metals provide the first example of the sensitivity of AES to the nature of metal-adsorbate bonding for molecular adsorbates. The acetylene spectra are identical on the two metals. The changes in the carbon Auger spectra resulting from thermal decomposition of the two adsorbates on Pt(111) are discussed in the context of results from electron energy loss spectroscopy.     

TDLAS分析仪谱图微缓形变的复原算法

为了减小谱图的微缓形变对TDLAS气体分析仪精度的影响,提出一种传递复原方案.该方案通过比对校验气体的出厂校准谱图和现场测量谱图,得到其形变系数;由于校验气体与过程气体间拥有相同的形变机制,根据形变的传递性可将过程气体的实时谱图也复原到校准状态,从而维持分析仪的保真度.解决了动态过程气体谱图形变的复原问题,不需调节光学和电子系统硬件参数,通过信号滤波、特征提取、形变系数计算,使用拉格朗日插值公式或Sinc函数插值法复原.在仿真实验中,传递复原的谱图与校准谱图的相似度达到99.999%.实验采集不同程度形变的CO_2气体谱图,采用拉格朗日插值复原算法的复原谱图与校准谱图的相似度达到99.9%.     

一种基于Map/Reduce分布式计算的恒星光谱分类方法

天体光谱中蕴含着非常丰富的天体物理信息,通过对光谱的分析,可以得到天体的物理信息、化学成分以及天体的大气参数等。随着LAMOST和SDSS等大规模巡天望远镜的实施,将会产生海量的光谱数据,尤其是LAMOST正式运行后,每个观测夜产生大约2~4万条光谱数据。如此海量的光谱数据对光谱的快速有效的处理提出了更高的要求。恒星光谱的自动分类是光谱处理的一项基本内容,该研究主要工作就是研究海量恒星光谱的自动分类技术。Lick线指数是在天体光谱上定义的一组用以描述光谱中谱线强度的标准指数,代表光谱的物理特性,以每个线指数最突出的吸收线命名,是一个相对较宽的光谱特征。研究了基于Lick线指数的贝叶斯光谱分类方法,对F,G,K三类恒星进行分类。首先,计算各类光谱的Lick线指数作为特征向量,然后利用贝叶斯分类算法对三类恒星进行分类。针对海量光谱的情况,基于Hadoop平台实现了Lick线指数的计算,以及利用贝叶斯决策进行光谱分类的方法。利用Hadoop HDFS高吞吐率和高容错性的特点,结合Hadoop MapReduce编程模型的并行优势,提高了对大规模光谱数据的分析和处理效率。该研究的创新点为：(1) 以Lick线指数作为特征,基于贝叶斯算法实现恒星光谱分类;(2) 基于Hadoop MapReduce分布式计算框架实现Lick线指数的并行计算以及贝叶斯分类过程的并行化。     

基于溶液温度差谱分析的ATR-FTIR原位测量方法

作为一种原位、快速、无损坏的中红外光谱分析技术,ATR-FTIR已在很多工程领域得到越来越多的应用,尤其是针对结晶过程溶液浓度的原位实时测量。水是一种常用的结晶溶剂,在中红外波段具有强吸收峰,并且在不同温度下具有光谱吸收差异性,因而不能忽略溶剂水和温度对溶液浓度的中红外光谱测量带来的影响。以朗伯-比尔定律为基础,提出采用溶液光谱减去相应温度下的溶剂光谱的方法,从而能准确地测量溶液浓度。以L-谷氨酸溶液结晶过程为例,对L-谷氨酸水溶液的原始光谱数据、溶液光谱扣除常温(25℃)溶剂水的光谱数据以及溶液光谱对应温度扣除溶剂水的光谱数据分别进行建模。结果表明,提出的对应温度差谱法能有效消除溶剂水峰对溶质光谱测量的干扰,明显地降低了溶液浓度光谱标定模型的预测误差。该方法对提高原位ATR-FTIR光谱检测精度的实际应用具有一定的参考价值。     

飞秒激光低压镍等离子体光谱的实验研究

分别对低于0.1 MPa的空气和氩气环境气体条件下的飞秒激光镍等离子体光谱进行了实验研究。结果表明,在两种环境气体中,激光镍等离子体光谱均表现为连续谱和原子线状谱的叠加。随着环境气压的降低,由于电子密度的下降,从而使得低压条件下的谱线比高压条件下的谱线具有更好的分辨特性。同时,谱线强度经历了由缓慢增强发展到迅速降低的演化过程。另外,还讨论了环境气体成分对谱线强度的影响。     

用傅里叶变换红外光谱显微技术鉴定纸张圆珠笔字迹及书写时间

本文运用傅里叶变换红外光谱显微技术,测定了不同圆珠笔在不同纸张上书写字迹油墨的红外光谱,比较了零时间测定和三个月测定的约外光谱,结果表明,不同品牌的圆珠笔字迹的红外光谱是不同的,零时测定和三个月测定的红外光谱也是不同的,讨论了影响书写时间鉴定的因素。     

Low temperature electron energy loss spectra of acetylene chemisorbed on metal single-crystal surfaces; Cu(111), Ni(110) and Pd(110)

Vibrational spectra of acetylene chemisorbed on Cu(111), Ni(110) and Pd(110) at 110–120 K were measured using electron energy loss spectroscopy. Loss peaks were assigned to vibrational modes of the non-dissociatively adsorbed molecules with the aid of the corresponding C₂D₂ spectra. The spectra show that the molecules undergo significant rehybridisation on adsorption. Comparisons are made with the spectra of acetylene adsorbed on a range of other transition metal surfaces at low temperature. Taking into account these and earlier literature results, two distinct patterns of spectra are observed (Type A and Type B) for specular spectra. The Cu(111) spectrum is classified as Type A while the Ni(110) and Pd(110) spectra are classified as Type B. Suggestions are made for the structures of the surface species corresponding to the two spectral types.     

Spectroscopy of charged particles elastically scattered by plane-parallel solid layers

The energy spectra of electrons elastically scattered by plane-parallel solid layers are presented. The solid surface is analyzed by a method based on the identification of similar spectra and is called electron Rutherford scattering in analogy with the well-known ion spectroscopy method. The effect of multiple scattering processes on peak intensities in the energy spectra of elastically scattered particles is analyzed. The applicability range of the strong single scattering approximation for the interpretation of the energy spectra of elastically scattered electrons is established.     

天然结晶辣椒碱的NMR谱研究

用一维¹H NMR谱、¹H-¹H COSY谱和一维¹³C NMR谱、DEPT谱研究辣椒碱分子和二氢辣椒碱分子及其混合物,得到¹H和¹³C的化学位移,采用¹H NMR谱测定天然辣椒碱中辣椒碱和二氢辣椒碱的相对含量.     

Photoacoustic investigations of the optical absorption spectra of porous silicon layers on a silicon backing

This paper presents a series of experimental photoacoustic spectra of porous silicon layers on crystalline silicon and their numerical analysis performed in the proposed two-layer model. The goal of the analysis was to calculate the optical absorption spectra of porous silicon from the photoacoustic spectra of porous silicon layers on a silicon background. The experimental character of the observed absorption band associated with the porous silicon was revealed. This is the first attempt at a theoretical interpretation of the photoacoustic spectra of porous silicon on a silicon backing.     

Confining Potential Mode in Baryons Spectrum

Based on the flux tube model, the effects of the confining potentials of different configurations, namely the △-type and the Y-type, on the spectra of baryons are studied on SUSF（6） basis. The baryon spectra are obtained in a unified manner. Our result shows that by employing either the △-mode or the Y-mode confining potential, one can achieve reasonable baryon spectra. The △-mode may be mostly effective for the short- and medium-distances, while the Y-mode may offer more contributions to the spectra for long-distances. Although the binding energies in baryon spectra may deviate by a few to several tens MeV for different modes, it is hard to determine either one to be dominant by simply evaluating the baryon spectra. One may need to invoke the baryon decay process to make further judgement.     

空间分辨光谱和可见/近红外光谱的番茄颜色等级判别

比较分析空间分辨光谱和单点可见/近红外光谱（可见/短波近红外光谱和中波近红外光谱）对番茄颜色的识别能力。根据番茄表面和内部颜色将600个样品分为6个等级（green, breaker, turning, pink, light red和red）。分别利用新型空间分辨光谱系统（550~1 650 nm）,可见/短波近红外光谱仪（400~1 100 nm）和中波近红外光谱仪（900~1 700 nm）采集番茄的空间分辨（spatially-resolved, SR）光谱和单点可见/近红外（SP Vis/NIR）光谱,建立番茄等级的偏最小二乘判别（PLSDA）模型,比较其对番茄颜色等级的预测效果。结果表明, SR光谱组合可在最佳单一SR光谱基础上进一步提高番茄颜色的识别能力,对番茄表面颜色和内部颜色的识别率可分别达到98.8%和84.6%。光源-检测器距离较近的SR光谱对番茄表面颜色的识别有帮助,而光源-检测器距离较远的SR光谱能较好的判别番茄内部颜色。SP NIR光谱在对番茄表面颜色判别中与SR光谱具有一定可比性,其分类准确率可达到95%,但SP Vis/NIR光谱在对番茄内部颜色识别中具有较低的分类准确率,分类结果远不如SR光谱,说明SR光谱比SP Vis/NIR光谱对番茄颜色的判别更具潜力。