傅里叶红外光谱研究血清白蛋白构象

用傅里叶红外光谱法研究了ＢＳＡ及其水溶液的红外光谱。通过对其酰胺Ｉ带傅里叶自转积谱分析,为其及部分水溶液中的二级结构构象进行了指认。结果表明,ＢＳＡ水溶液状态与固态时的二级结构是不同的。随着溶液浓度的降低,酰胺Ｉ带二级结构峰存在明显的位移现象,即１６０９．８６ｃｍ＾－１位移到１６０８．２４ｃｍ＾－１,１６３３．８５位移到１６３８．３６ｃｍ＾－１,１６５３．６９ｃｍ＾－１位移到１６５６．１０ｃｍ＾－     

Y1—xNdxSr2Cu2.7Mo0.3O7—δ体系的拉曼和红外光谱研究

利用拉曼散射和红外有收光谱研究了Ｙ１－ｘＮｄｘＳｒ２Ｃｕ．０ｍＯ０．３ｏ７－δ系列样品的声子振劝性质，实验结果表明，对ｘ＝０的样品，在拉曼光谱中主要出现２３２３，４４３，５２２和５７８ｃｍ＾－１几个特征峰，在中红外吸收光谱中出现５２２，５８０和６４６ｘｍ＾－１特征峰。     

YBa2Cu3O7—δ中Cu—O伸缩振动的红外吸收峰

测量了ｃ轴高度定向的ＹＢａ２Ｃｕ３Ｏ７－δ高Ｔｃ超导薄膜经３００～７５０℃退火后的红外反射光谱和不同掺Ｚｎ量的ＹＢａ２Ｃｕ３－ｘＺｎｘＯ７－δ块状材料的红外吸收光谱。根据这些光谱中Ｃｕ－Ｏ吸收峰的变化，证实了在ＹＢａ２Ｃｕ３Ｏ７－δ体系的红外光谱中，６３０ｃｍ＾－１、５９０ｃｍ＾－１、和５５０ｃｍ＾－１三个吸收峰分别对应的Ｃｕ－Ｏ伸缩振动膜，以及与氧缺位的关系。并讨论了二维电子气屏蔽对吸收峰的影响     

三种固态六氟化镓离子化合物的远红外光谱研究

用傅里叶变换红外光谱法研究了Ｒｂ３ＧａＦ６，室温相αＣｓ３ＧａＦ６和高温相Ｃｓ３ＧａＦ６冰晶石类氟化物的远红外光谱，地它们的光谱带进行了指认，并进行了Ｘ射线衍射分析，结果表明，Ｒｂ３ＧａＦ６与高温相Ｃｓ３ＧａＦ６同属四方晶系，晶胞参数分别为ａ＝６．３２，ｃ－８．８６Ａ和ａ＝６．８７，ｃ＝９．８７Ａ，α－Ｃｓ３ＧａＦ６属正交晶系，ａ＝１０．６２，ｂ＝９．９６，ｃ＝５．６１Ａ。     

Y_（1－x）Nd_xSr_2Cu_（2．7）Mo_（0．3）O_（7－δ）体系的拉曼和红外光谱研究

利用拉曼散射和红外吸收光谱研究了Ｙ１－ｘＮｄｘＳｒ２Ｃｕ２．７Ｍｏ０．３Ｏ７－δ（ｘ＝０，０．２，０．５，０．８，１．０）系列样品的声子振动性质。实验结果表明，对ｘ＝０的样品，在拉曼光谱中主要出现３２３，４４３，５２２和５７８ｃｍ－１几个特征峰，在中红外吸收光谱中出现５２２，５８０和６４６ｃｍ－１特征峰。随着样品中Ｎｄ组分的增加，３２３ｃｍ－１峰向低波数发生位移，而５２２和６４６ｃｍ－１峰则向高波数发生位移。本文对这些振动模进行了指认，并对其随不同样品组分的变化行为进行了讨论     

香兰素对甲苯胺希夫碱稀土配合物的红外光声光谱

研究了香兰素对甲苯胺希夫碱及其金属配合物在３８００－２００ ｃｍ＾－１范围的傅里叶变换红外光谱光谱，对主要谱带进行了经验归属。     

ZY前驱体拉曼光谱和红外谱研究

ＺＹ前驱体拉曼光谱和红外谱研究谷晋骐（天津大学物理系天津３０００７２）ＲａｍａｎａｎｄＩｎｆｒａｒｅｄＳｐｅｃｔｒａｏｆＺＹＰｅｒｅｃｕｒｓｏｒｓ￥ＧｕＪｉｎｑｉ（ＤｅｐａｒｔｍｅｎｔｏｆＰｈｙｓｉｃｓ，ＴｉａｎｊｉｎＵｎｉｖｅｒｓｉｔｙＴｉａｎｊｉ...     

人乳腺癌组织的特征红外光谱研究

应用傅里叶变换红外光谱对２０例人乳腺病理样品进行了分析。实验发现,乳腺癌组织与乳腺良性病变组织之间有较大的红外光谱差异。与乳腺良性病变组织比较,乳腺癌组织的红外光谱中磷酸二酯基团反对称伸缩振动向短波方向位移了２ｃｍ＾－１,其对称伸缩振动向短波方向位移了３ｃｍ＾－１,Ｃ－Ｏ伸缩振动吸收Ａ１１７３／Ａ１１６３比值增加,Ａ１０２５／Ａ１０８２比值下降;ＣＨ３的反对称及对称伸缩振动减弱,ＣＨ２的对称及反对     

L—fucose的光谱研究

探测了低２下的Ｌ－ｆｕｃｏｓｅ的红外光谱、Ｒａｍａｎ光谱、紫外吸收光谱和紫外荧光光谱。证实紫外荧光光谱较为灵敏，探讨了其作为癌症早期诊断的简便、迅速、廉价、无痛苦方法的可能性。     

铁镁明矾的拉曼和红外光谱

铁镁明矾的拉曼和红外光谱毛延哲，曾维杨（兰州大学物理系兰州７３００００）李万茂，李学军（兰州大学地质系兰州７３００００）ＲａｍａｎａｎｄＩｎｆｒａ－ｒｅｄＳｐｅｃｔｒａｏｆｔｈｅＦｅ－ｐｉｃｋｅｒｉｎｇｉｔｅ￥ＭａｏＹａｎｚｈｅａｎｄＺｅｎｇＷｅｉｙ...     

三氯异氰尿酸红外光谱测绘方法探讨

本文对ＫＢｒ压片法、ＫＣｌ压片法以及萨特勒图谱采用的，糊剂法所绘制的三氯异氰尿酸的红外光谱进行了分析、对照。ＫＣｌ压片法克服了溶剂的影响，简单、直观地体现了物质的精细结构。同时，将三氯异氰尿酸分别与ＫＣｌ、ＫＢｒ研磨，和三氯异氰尿酸纯品进行了紫外－可见吸收光谱对照。实验发现，与ＫＢｒ研磨的三氯异氰尿酸和纯品的吸收峰有差异，而与ＫＣｌ研磨后的三氯异氰尿酸和纯品一致，说明结构未发生变化。因此，认为ＫＣｌ压片法是绘制三氯异氰尿酸红外光谱较好的方法。     

烃类化合物NMR化学位移数据库及各类碳氢原子族化学位移统计分布

以Sadtler标准NMR谱图集为数据源.建立了烃类化合物NMR谱化学位移数据库系统,并利用此数据库系统归纳出了烃类化合物各类碳氢原子族化学位移统计分布图,该统计分布图可用于指导烃类混合物.特别是石油产品NMR谱峰的归属,同时,可提供一条查阅标准图的简捷途径.     

Infrared absorption-edges of molecular nonlinear optical crystals: an <Emphasis Type="Italic">ab initio</Emphasis> calculation

A theoretical model suitable for calculating infrared absorption-edges of molecular nonlinear optical (NLO) crystals is introduced from high-level calculations of molecular vibrational spectra. The model is useful for elucidating the relationship between the molecular vibration and macroscopic absorption edges on the IR side of organic nonlinear optical crystals. The first-principle ab initio method carries out the calculations of IR absorption-edges of several typical molecular NLO crystals. These molecular NLO crystals include urea, 2-methyl-4-nitroaniline (MNA), meta-dinotrobenzene (MDNB), 3-methyl-4-methooxy-4^′-nitrostilbene (MMONS), and 3-hydroxyl-4^′-nitrostilbene (HMONS). The calculated results are compared with the measurements and good agreement is found between them. The experimentally unknown values of IR absorption-edges of some new synthesized crystals are predicted. The theoretical analyses of the structural origins of IR absorption cut-offs are discussed. The results are helpful for the molecular simulation and design of potential infrared molecular NLO crystals. Received: 9 April 2002 / Accepted: 18 July 2002 / Published online: 28 October 2002 RID="*" ID="*"Corresponding author. Fax: +86-591/3714946, E-mail: wkc@ms.fjirsm.ac.cn     

温度限制串联相关网络用于有机环境污染物紫外光谱的识别

本文将温度限制串联相关网络用于有机环境污染物紫外光谱的识别。紫外光谱的库检索比红外光谱检索更困难 ,因为紫外光谱的重叠更为严重。此外 ,光谱测量的漂移和噪声也会影响紫外光谱库检索的正确率。因此 ,采用具有模糊性质的神经网络是一个很好的选择。温度限制串联相关网络 (TCCCN)是一种与通常所用BP网络不同结构的网络模型 ,它采用串联相关的神经元连续方式 ,且引入温度参数 ,因而可以减少网络的过度训练和加快训练速度。本工作采用TCCCN进行紫外光谱的库检索 ,对有关参数进行了优化 ,并对光谱测量噪声的影响做了研究。结果表明 ,采用TCCCN方法明显优于在谱库检索中常用的相关系数法。     

红外扫描和频振动光谱系统的激光线宽与光谱分辨率

本文报道了一个简化的利用可见光和红外光带宽来计算和频光谱分辨率的公式. 公式显示和频振动光谱的Voigt线宽可以通过振动模式的均匀线宽(洛伦兹线宽)、非均匀线宽(高斯线宽)、红外光与可见光的高斯线宽计算获得. 利用本实验室新搭建的频率分辨及偏振分辨的皮秒和频光谱系统验证了该公式的准确性. 实验结果显示,本激光系统获取的红外光的高斯线宽为1.5 cm^-1. 本激光系统的光谱分辨率约为4.6 cm^-1,结果与胆固醇单层膜光谱获取的光谱分辨率(3.5~5 cm^-1)基本一致.     

Infrared-active vibrational modes of single-walled carbon nanotubes

The IR-active vibrational modes of single-walled carbon nanotubes have been observed by optical transmission through thin films of bundled nanotubes. Because IR-active chemical functional groups, e.g., -COOH, -OH, might be attached to the tube walls and contribute additional spectral features, we have also studied the effects of chemical purification and long-term high-temperature vacuum annealing on the IR spectrum. Through comparison with theory, we are able to assign much of the sharp structure observed in our IR spectra.     

Description and Performance Analysis of an Infrared Library Search System

Abstract

An infrared library search system is described. The spectral library consists of 608 FT-IR spectra represented with a data point every 4 cm^?1 in the 3700–500 cm^?1 range. Four different similarity measures for spectral search were implemented. Performance analysis was carried out in order to estimate the ability of the system to identify organic compounds on the basis of their IR spectra.     

Infrared Photothermal Deflection Spectroscopy of Carbon-Supported Metal Catalysts

The infrared (IR) study of surface species and reactions occurring on solids has contributed markedly to our understanding of surface chemistry and heterogeneous catalysis, and a wide variety of solids has been examined. However, an entire class of catalysts consisting of metal dispersed on carbon has never been studied because the carbon catalyst support absorbs IR radiation so strongly in even the thinnest practical layers that conventional IR techniques fail. As IR data would be helpful in understanding how such catalysts function, we have explored the feasibility of examining carbon-supported catalysts with photothermal beam deflection spectroscopy (PDS) and describe the first IR spectra ot surface species on a Ni-on-carbon catalyst.     

Experimental intercomparison of the absorption cross-sections of nitrous acid (HONO) in the ultraviolet and mid-infrared spectral regions

Nitrous acid, HONO, is an important trace gas in tropospheric photochemistry, because it is a source of OH radicals. In order to obtain HONO concentrations from spectroscopic measurements, the knowledge of accurate absorption cross-sections is essential. Furthermore, the ultraviolet absorption cross-sections of HONO determine its atmospheric photolysis rates, which are still being debated. In particular, in a recent field study focusing on the photolysis frequency of HONO, the absolute values of the ultraviolet absorption cross-sections have been proposed as a potential source for systematic errors. For these reasons, we have compared the absorption cross-sections for HONO in the infrared (IR) and ultraviolet (UV) by performing simultaneous measurements in both spectral regions. Assuming that the IR cross-sections (that show good agreement between different studies) are correct, our study shows a good agreement between the consistent infrared studies and some selected accurate UV spectra published previously (about 6%) while a rather large disagreement (about 22%) is observed when using other UV data sets.     

基于红外指纹图谱的螺旋藻品质分析和蛋白含量测定

采用傅里叶变换红外光谱(FTIR)分析技术,对螺旋藻标准品、螺旋藻粉样品和糊精标准品的红外光谱进行分析。螺旋藻中的蛋白质(1 657,1 537 cm-1)和糖类(1 069,1 054 cm-1)具有明显的红外指纹特征。螺旋藻粉中的主要成分为蛋白质和糖类,主要辅料为糊精。比较28个不同厂家螺旋藻粉的红外指纹图谱,计算图谱相关系数确定出辅料添加比例的高低。建立吸收峰强度比和蛋白质含量的关联标准曲线,形成依据红外光谱测定样品蛋白含量的方法,与凯氏定氮法测定结果相对偏差小于5%,为螺旋藻粉品质鉴定提供了一种简便、快速、无损的新方法。