光谱描述语言和粗集

根据经验进行研究是天文界研究光谱的习惯，从来没有一个合适的理论框架用于描述光谱，这和以往的观测数据量比较少有关系，随着天文望远镜的发展和现代技术水平的提高，人类获得的光谱数据量正在飞速增长，每天可以收集到多达两万多条光谱的LAMOST望远镜就是其中的代表，面对海量的数据库，只依靠一些简单的经验和规则已经不能满足研究需求，在对大量的光谱做过仔细的观察和研究之后，本文从光谱的形态细节入手，通过定义基元而建立起一种对光谱整体做出完整描述的语言-光谱描述语言，以试图为今后的研究提供一个理论框架，同时本文还在光谱描述语言的基础上引入了数据挖掘的一种技术-粗集理论，通过粗集理论提取出对光谱分类有用的一些规则，这可以看作是光谱描述语言的一个应用。     

TRANES Spectra of Fluorescence Probes in Lipid Bilayer Membranes: An Assessment of Population Heterogeneity and Dynamics

Time-resolved fluorescence of eight fluorescence probes were studied in EggPC bilayer membrane vesicles. Emission wavelength dependent fluorescence decays were analyzed in a model-independent way to obtain time resolved area normalized emission spectra (TRANES). The TRANES spectra of the probes studied were classified into four types: (1) spectra that are identical at all time (one emissive species), (2) spectra that show an isoemissive point (two emissive species), (3) spectra that shift continuously with time (slow solvation dynamics or multiple species), and (4) spectra that shift for a short time and thereafter one or two emissive species are indicated. The TRANES spectra of these eight probes, except RH421, belong to the type 1, 2, or 4. The continuous shift of the TRANES spectra that was observed for the probe RH421 is attributed to multiple ground state species and not due to slow solvation dynamics.     

色素蛋白的共振Raman和FT-Raman光谱

色素蛋白的共振Ｒａｍａｎ和ＦＴ－Ｒａｍａｎ光谱李正强１卜凤泉２（１．吉林大学超分子结构与谱学开放实验室长春１３００２１）（２．白求恩医科大学应用基础医学研究所长春１３００２１）ＲｅｓｏｎａｎｃｅＲａｍａｎａｎｄＦＴ－ＲａｍａｎｏｆＣｈｒｏｍｏｐｈｏｒ...     

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。     

盐酸贝西沙星的波谱学数据与结构确证

盐酸贝西沙星是一种新型的氟喹诺酮类抗菌药物,对盐酸贝西沙星的紫外吸收光谱（UV）、红外吸收光谱（IR）、质谱（MS）、核磁共振（NMR）波谱（包括¹H NMR、¹³C NMR、DEPT、HSQC、HMBC、COSY和NOESY）数据进行了解析,对其所有的¹H和¹³C NMR信号进行了归属,通过多种波谱学技术确证了盐酸贝西沙星的结构.     

High resolution photoemission study of the physisorption and chemisorption of CO on copper and gold

High resolution UV photoemission spectra of CO physisorbed on copper at 20 K have been obtained for the first time. The spectra exhibit systematic shifts and broadening of the 5σ, 1π and 4σ levels compared to the gas phase. At 30 K physisorbed CO converts to chemisorbed CO and the UPS and XPS spectra indicate that no change in bonding mode occurs between 30 and ~150 K. Spectra are also presented for CO chemisorbed on gold. The spectra are discussed in terms of (1) a split π-level model, (2) multiple adsorption states and (3) multiple electron excitation. It is concluded that both (1) and (2) have very serious deficiencies and that therefore multiple electron excitation must contribute very significantly to the spectra.     

3-三苯基锗基-1,1-二苯基-1-丁醇类化合物的拉曼光谱和红外光谱研究

我们合成３－三苯基锗基－１,１－二苯基－１－丙醇及同系物３－三苯基锗基－１,１－二苯基－１－丁醇;３－三苯基锗基－２－甲基－１,１－二苯基－１－丙醇,这些化合物都是有机锗类化合物,是具有抗肿瘤活性的化合物３－三苯基锗基－１－二苯基－１－丙醇的类似物,它们可能具有生物活性。我们测量了它们的拉曼光谱及红外光谱。经光谱分析,指认了主要波数所对应的分子振动。在这三种化合物中,Ｇｅ－Ｐｈ的伸缩振动出现在１０     

鲜红斑痣光动力治疗中皮肤光谱特点的变化

尝试利用漫反射光谱和荧光光谱检测鲜红斑痣皮肤在光动力治疗中的变化特点,用于分析治疗中组织光学特性的变化,指导光剂量的制定.在光动力治疗中,采用微型光纤光谱仪监测PWS皮肤的漫反射光谱和荧光光谱,结合PWS结构特点以及皮肤中主要吸光基团的吸收光谱,分析术中、术后相关组织成分变化及对应的光学特性变化.PDT治疗中PWS皮肤...     

Photoconductivity and photoreflectance studies of quantum-wells and superlattices

We have performed room-temperature in-plane photoconductivity and photoreflectance measurements on various types of GaAs/AlAs quantum-wells and superlattices. The photoconductivity spectra of samples with even a few (1 to 7) quantum-wells show sharp excitonic structures superimposed on the bulk GaAs signal, and provide a useful alternative to absorption spectra. The photoreflectance spectra are demonstrated experimentally to follow the third derivative of the photoconductivity spectra, as previously reported for bulk materials, even though the mechanism of photoreflectance must be different in the present two-dimensional systems.     

三核铁钌簇配位取代反应的紫外与红外光谱研究

利用紫外光谱和红外光谱研究了十二羰基三铁和十二羰基三钌分别与二苯基乙炔和三苯基膦的配位取代反应。谱图数据揭示出原始物质消失和新物质形成过程，并对结果产物作了压片红外光谱测定，进一步证实了新物质的生成。     

一氧化氮血红蛋白等几种血红蛋白的拉曼光谱研究

一氧化氮血红蛋白、高铁血红蛋白、氧合血红蛋白、去氧血红蛋白的拉曼光谱被比较研究。实验显示用632.8 nm激发的拉曼光谱可检测氧合血红蛋白(低自旋)由R态到去氧血红蛋白(高自旋)T态的转变;同时一氧化氮血红蛋白与高铁血红蛋白的自旋态差异也可在拉曼光谱中清楚显现。632.8 nm激发的拉曼光谱可提供直接便利的方法鉴别一氧化氮血红蛋白及高铁血红蛋白这对相互关联的血红蛋白分子。     

Raman spectra and structural peculiarities of GaAs nanowires

The Raman scattering spectra of nanowire samples in the region of fundamental modes (50–320 cm^?1) are studied to analyze the structural peculiarities of GaAs nanowires (nanowhiskers) grown on a Si (111) substrate. Factor analysis of the experimental data array consisting of 55 spectra, each of which contains 300 points, is carried out. It is found that the number of linearly independent contributions in these data arrays amounts to only two spectra. The form of each linearly independent contribution is close to zincblende (ZB) and wurtzite (WZ) spectra. It is established that ZB and WZ phases exist in nanowhiskers. Comparison with the calculated frequencies of the normal vibrations of hexagonal GaAs polytypes makes it possible to assume that the spectra of crystal nanowhiskers are combinations of ZB and WZ spectra with good accuracy and agree with the scheme of phonon branch folding of the ZB Brillouin zone.     

生物素和吡哆素的太赫兹光谱特性研究

采用傅里叶变换红外光谱技术(FTIR)和密度泛函理论(DFT)研究了常温环境下生物素和吡哆素两种维生素的太赫兹光谱特性,测量和理论分析的结果显示在太赫兹范围内,维生素分子内存在较强的分子内和分子间相互作用力。实验中样品与聚乙烯粉末按照不同的比例进行混合,结果表明样品所含比例越大,其在高频段的吸收谱重复性越差,这证实了维生素样品的吸收率随着频率升高逐渐增加。采用密度泛函理论(DFT)分析了生物素和吡哆素的单分子、二分子、三分子、以及晶胞分子的太赫兹光谱,指证了对应的吸收峰,阐明了分子内和分子间相互作用力的振动和转动机制。     

光谱对小球藻和等鞭金藻生长的影响

采用单色LED光源和荧光灯从效率和速率两个角度研究了光源光谱对海生小球藻和等鞭金藻8701生长的影响,结果表明,连续光谱能够促进较高的最大生长率,蓝光促进生长的效率较高,两者组合能够较好地兼顾效率和速率。为了定量描述光照中的光谱参量,引入光谱吸收系数,根据光源发射光谱和藻体吸收谱计算海藻对光源光谱的量子吸收效率,该系数与实验结果中相应的生长效率成正相关,能够初步以量化形式反映光谱与其生长效率的关系。     

Photoelectron spectroscopic studies of the monomers and dimers of acetic and trifluoracetic acids

Comparison of the He(I) and He(II) photoelectron spectra of acetic and trifluoracetic acids has clarified the assignments of their p-based ionization potentials. The He(I) spectra of the gas-phase homodimer of each molecule have been observed using a high-pressure nozzle inlet system operating at room temperature. Spectrum-stripping of the monomer—dimer mixed-spectra gives dimer spectra which are interpreted with the aid of molecular orbital calculations. Appropriate mixtures of the two acids have been analyzed to obtain the He(I) spectrum of the 1:1 heterodimer. Assignments of the three dimer spectra indicate that the inductive influences of the methyl and trifluoromethyl groups are transmitted across the hydrogen-bond bridges.     

Multiple quantum and high-resolution NMR, molecular structure, and order parameters of partially oriented ortho and meta dimethyl-, dichloro-, and chloromethylbenzenes codissolved in nematic liquid crystals

We develop a strategy for analyzing complex nuclear magnetic resonance (NMR) spectra of several solutes codissolved in liquid-crystal phases. Spectral parameters of solutes m- or o-xylene were estimated by analyzing 2D multiple-quantum NMR spectra using a modified version of a least-squares fitting routine which adjusts chemical shifts, order parameters, structural parameters, and/or dipolar couplings independently. These estimates were used to facilitate analysis of the high-resolution spectra which contain resonances from many solutes. Calculated spectra of m- or o-xylene were subtracted from the experimental high-resolution spectra leaving resonances from the other solutes readily visible. Accurate spectral parameters of all codissolved solutes were determined from the high-resolution spectra. Order parameters and structural parameters (including vibrationally corrected parameters) of m- and o-xylene, m- and o-chlorotoluene, and m- and o-dichlorobenzene were calculated from the dipolar couplings.     

成都地区天空光光谱的测量与分析

本文报道成都地区天空光光谱的测量与分析。测量了不同方位不同倾角的天空光谱,测量结果表明,同一天中天空光光谱分布基本保持不变,不同时段,不同方位和不同倾角的天空光光谱强度不同。与天顶角为零的天空光谱(天顶光谱)比较,不同方位和不同倾角的天空光谱中包含了大气吸收的有用信息,可用于大气污染状况的研究与分析。     

Comparison of calculated and experimental k-resolved inverse photoemission spectra from TiN(100) and TiC(100)

Calculated k-resolved inverse photoemission spectra from TiN(100) and TiC(100) are presented along the 011 and 010 azimuthal directions. Spectra were calculated utilising the same computational code and crystal potentials as used in earlier calculations of angle resolved photoemission spectra. A comparison with earlier published experimental results is made and the calculated spectra are found to reproduce the experimental spectra quite well.     

氧氟沙星和左氧氟沙星与DNA的相互作用研究

采用紫外光谱、荧光光谱、荧光偏振以及K₃Fe(CN)₆荧光猝灭实验研究了氧氟沙星(Ofloxacin,OFLX)和左氧氟沙星(Levofloxacin,L-OFLX)与小牛胸腺DNA(ctDNA)的相互作用差异性与作用模式。紫外光谱的结果表明,当向OFLX和L-OFLX溶液中加入ctDNA并且浓度增大时,OFLX和L-OFLX的吸收光谱都呈现略微的减色效应,但吸收峰位置没有发生偏移,L-OFLX的减色效应略强于OFLX的减色效应;从荧光光谱以及OFLX和L-OFLX的Scatchard方程,获得其键合常数分别为1.15×105 L·mol-1,3.75×105 L·mol-1,表明L-OFLX与ctDNA的相互作用要略强于OFLX与ctDNA的相互作用;荧光偏振实验、单双链ctDNA与药物作用实验、K₃Fe(CN)₆荧光猝灭实验都表明OFLX、L-OFLX与ctDNA的作用模式可能是沟槽结合。     

从不纯样品的光谱中提取单一组分和结构的拉曼谱

X射线衍射谱和拉曼光谱均证实所用的SiC和GaN样品为不纯的非晶样品。通过新采取的减去经加权的“杂质”光谱的方法,从不纯的非晶样品的拉曼光谱中获取了纯非晶SiC和GaN的拉曼光谱,并由理论计算的声子态密度与减去“杂质”光谱的拉曼光谱很好相符,进一步证实减去“杂质”光谱的拉曼光谱确实是非晶拉曼光谱,从而表明新采用的扣除加权“杂质”光谱的方法是正确和具有广泛应用价值的。