A Relation between the Spectral Profile and the Infrared Continuum of Spectra of Medium-Temperature Carbons

It is frequently found that when various organic materials are pyrolyzed at temperatures in excess of about 550°C, the infrared spectra of the chars assume a similar, almost identical profile. That would indicate that the chars had become almost or completely spectroscopically and chemically indistinguishable and unrelatable to their precursors. This topic and the possible mechanisms involved are described in detail elsewhere [1].     

Infrared Spectra of Barbiturate Complexes

The assignment and shifts of the carbonyl stretching frequencies in the infrared spectra of the complexes of general formula [M(barb)₂L₂] (M = Ni, Cu, Zn; barb = 5,5-disubstituted-barbiturate, L = pyridine (py), β-picoline (β-pic), imidazol (imid))are discussed in relation to their known crystal structures.     

New Identification Bands in the Infrared Spectra Of 1- and 2-Substituted Benzotriazoles

Abstract

Some new identification bands characteristic of 1- and 2-substituted benzotriazole derivatives have been found in their infrared spectra. The skeletal in- plane rings vibration near 1490 cm^?1 and some bands in the 795-760 cm^?1 region have been typical for 1-substituted compounds whereas the vibrations at 875-820 cm^?1 have been observed as characteristic of a quinoid system of 2-substituted benzotriazoles. New characteristic bards examination allows to identify better both isnmers.     

N,N’-邻硝基苯酰基取代苯酰氨基硫脲类化合物的特征红外光谱

研究了N,N’-邻硝基苯酰基取代苯酰氨基硫脲类化合物的芳环、碳硫双键和酰胺等的特征红外光谱,讨论了它们随化学结构而变化的一些规律,特别详细讨论了不同取代基对远程基团特征光谱的影响。结果表明距离取代基直至第五个基团的特征谱带仍然受到影响,并且供电子基所处位置对远程基团特征光谱影响较少,而吸电子基所处的位置影响较大。这对该类化合物和远程光谱的研究是很有启发意义的。     

α，α‘—二氧代烯酮环二硫代缩酮类化合物的特征红外光谱（Ⅲ）

研究了5种α，α‘-二氧代烯酮环二硫代缩酮类化合物的碳基、碳碳双键、碳硫等一些特征红外光谱，尤其着重研究了共轭体系下的各种特征谱带随化学结构而变化的规律。     

Infrared Spectra of Dicesium trans-Thetraaquadichlorochromium (III) Chloride

The infrared spectra of trans-Cs2[CrCl2 (H2O)4Cl3 and its deuterated isotopomers were investigated at room and liquid nitrogen temperature and at intermediate temperatures as well. The spectra of the partly deuterated analogues are not in agreement with the crystallographic data [1], perhaps because of the incorrect choice of the space group in which the structure was solved and refined or the presence of disorder in the structure.     

不同静水压力条件下正长石的红外、拉曼光谱特征研究(英文)

选择新疆巴里坤花岗岩中的无色和粉红色两种正长石矿物进行了静水压力实验研究。使用立方氧化锆压腔,以石英做压标对正长石矿物进行了常温和100~600MPa不同静水压力条件下的原位压力测试实验。对不同压力条件下正长石矿物的含水性进行了拉曼光谱和傅里叶转换红外光谱表征。分析发现正长石的拉曼位移与样品所受到的静水压力呈显著的正相关关系。长石结构基团的M—O振动峰、AlⅣ—O—Si弯曲振动峰和[SiO4]四面体基团振动的拉曼峰随静水压力的增大而有规律地向高频方向偏移,漂移距离分别为2,2.19和小于2cm-1。红外光谱分析表明在一定的压力条件下进入到粉红色长石中的水较无色长石中的水含量为多。正长石红外光谱中以3 420cm-1为中心的水分子吸收峰的强度和积分面积随着静水压力的增大而增强。无色长石和粉红色长石的积分面积分别由常压下的120和1 383cm-1提高到600MPa条件下的1 570和2 001cm-1。实验结果预示着正长石在地壳一定深度的含水围压条件下,围岩中的水可以进入到长石矿物中。     

金－多孔硅光致发光和红外光谱研究

报道了金－多孔硅的稳态光致发光，瞬态光致发光和傅里叶变换红外光谱的研究，讨论了金在多孔硅表面吸附产生的表面电子态对多孔硅光致发光特性的影响。     

Polarized Infrared and Raman Spectra and Ab-initio Calculations of Benzotriazole

Abstract

The i. r. spectra of benzotriazole have been measured from 4000 to 60 cm^?1: polarized spectra of single crystals have been also obtained. The Raman spectra of polycrystalline samples and solutions have been investigated. The structural parameters and vibrational frequencies have been determined from ab-initio Hartree-Fock gradient calculations using the 6–31G* basis set. A detailed arsignment of most of the observed bands has been proposed on the basis of the i. r. dichroism, Raman polarization data and frequency calculations.

     

近红外拉曼光谱干扰特例的成因分析

一台激光拉曼光谱仪,在进行785.18 nm近红外激发测定时,出现许多不规则的干扰谱峰,发现是出光滤光片(Notch filter)的带阻特性不良造成的.并就带阻滤光片的吸收光谱进行了分析和探讨.     

稀土化合物Raman谱中荧光带的辨认

研究了三价稀土氧化物及退火结晶褐钇铌矿和褐铈铌矿在４８８０和５１４５ｎｍ激光激发下所得Ｒａｍａｎ光谱中的荧光带。结果表明,在这两种激光线激发下,Ｓｍ３＋、Ｅｕ３＋和Ｅｒ３＋的荧光对稀土化合物的Ｒａｍａｎ光谱有很大干扰。提出几种在稀土化合物Ｒａｍａｎ光谱中辨认荧光带的方法。     

Infrared Spectra of the Anion-Radicals of Benzophenone and Some of Its Isotopic Isomers

Abstract

Band assignment of the infrared spectra of the anion-radicals of benzophenone-d_O, -d₁₀ and ¹⁸O has been given on the basis of isotopic shifts. The frequency of the ν_C=O band decreases by ca. 270 cm^?1 with the transformation of neutral keton into anion-radical, due to the strong electron-withdrawing character of the carbonyl group; frequencies of the other modes decrease slightly, down to 30 cm^?1.     

健康人体乳腺傅里叶变换红外光谱特征参数分析

通过应用傅里叶变换红外光谱仪(FTIR)的中红外光导纤维并联合衰减全反射探头(ATR)对招募的200名女性健康志愿者的右侧乳腺外上限部位皮肤进行扫描采集相应的傅里叶变换红外光谱,由此共获取200条正常人体乳腺的傅里叶变换红外光谱图。进一步对所得的200条正常人体乳腺傅里叶变换红外光谱图中与脱氧核糖核酸、核糖核酸、蛋白质、脂类、糖类等生物化学成分相关的12条特征谱带进行分析研究,并对这些特征谱带的峰位(P)、峰强(I)、半高宽(F)等36个特征性红外光谱参数进行统计学分析,同时计算相应特征红外光谱参数的90%正常参考值范围、均值、标准差等数值。研究结果首次对正常人体乳腺傅里叶变换红外光谱图相关特征光谱参数的数据建立了正常参考范围,同时为傅里叶变换红外光谱技术进一步实现其在乳腺良恶性疾病诊断方面无创、快速、高效的特有临床应用价值提供相应的理论依据。     

Polarized Infrared and Raman Spectra of 2(3H)-Benzoxazolone

Abstract

The infrared spectra of 2(3H)-benzoxazolone have been measured from 4000 to 180 cm^?1. The polarized spectra of single crystals have been also obtained. The Raman spectra of polycrystalline samples and solutions have been recorded and the polarization of many lines has been determined. On the basis of the i.r. dichroism, Raman spectra and correlative arguments most of the fundamental vibrations have been assigned.     

基于近红外光谱和仿生模式识别玉米品种快速鉴别方法

文章提出了一种采用近红外光谱快速鉴别玉米品种的新方法,并对不同品种的玉米种子建立了相应的鉴别模型。对7个玉米品种共140个样本,通过近红外光谱仪扫描获得4 000～12 000 cm-1波段范围内的光谱数据。为了消除噪声、提高数据处理效率,对原始数据进行了归一化预处理,采用固定尺寸移动窗口渐进因子法(fix-sized moving window evolving factor analysis)寻找特征波段,使用主成分分析(PCA)方法得到能反映玉米种子99.96%光谱信息的5个主成分,进而利用仿生模式识别(biomimetic pattern recognition)方法建立玉米品种的鉴别模型。对于每个品种中的20个样本,随机挑选10个样本作为训练样本,其余10个样本作为第一测试集,其他品种共120个样本作为第二测试集。在对第二测试集平均正确拒识率达到99.1%的情况下,对第一测试集中的样本取得了94.3%的平均正确识别率。该方法具有较高的鉴别准确度,可以作为一种快速无损的玉米品种鉴别方法。     

土壤有机质和母质特征对典型水稻土时间序列VNIR漫反射光谱的影响与解析

为研究水稻土的光谱特征及其对不同土壤组分的响应规律,研究采集江西省发育于红粘土(RC)和红砂岩(RS)的两个水稻土时间序列为研究对象。以水稻土时间序列为研究对象的优势在于,样本有相同的土地管理背景,母质和种稻时间成为土壤发育过程中的两个主导差异因素,进而能够对土壤有机质(SOM)和母质特征在光谱上的响应特征进行研究。使用Cary 5000分光光度计采集样品在350～2 500 nm波段的漫反射光谱信息,并从土壤层次、成土时间和成土母质三个方面,论述了在VNIR波段水稻土中的主要有机质和无机矿物组成的光谱响应特征和规律。实验结果表明：对于单一母质的时间序列土壤样品而言,SOM增加是人为水耕条件下土壤演变的重要趋势之一,用PC_1 Score表征的整体反射率与SOM含量间可建立精度较高的模型(R2_RC=0.91,R2_RS=0.79),且在SOM含量低值区也能保证较高精度;1 400,1 900和2 200 nm三个波段处的吸收强度主要与母质中的矿物有关,在土壤剖面中下层土壤受人为作用较弱、土层吸收强度较大,且相同母质的土壤光谱,在这三个波段有相同的吸收峰强度比值,可作为判断母质同质的依据;母质成分的差异会显著影响土壤光谱的波形以及吸收强度,在建模中充分考虑母质因素将使模型更具解释性。     

基于仿生模式识别和近红外光谱的转基因小麦快速鉴别方法

提出了一种采用近红外光谱快速鉴别转基因小麦种子的方法,对不同品种的9个转基因小麦样品种子分别建立了鉴别模型。对9个小麦样品共225个样本,通过近红外光谱仪扫描获得从4 000～12 000 cm-1波段范围的光谱数据。为了消除噪声,对原始数据先进行了归一化预处理;然后使用主成分分析(PCA)方法得到能反映小麦种子97.28%光谱信息的前10个主成分,提高了数据处理效率;最后利用仿生模式识别(biomimetic pattern recognition, BPR)方法建立小麦品种的鉴别模型。对于每个样品中的25个样本,随机挑选15个样本作为训练样本,其余10个样本作为第一测试集,其他品种共200个样本作为第二测试集。在对第二测试集平均正确拒识率达到96.7%的情况下,对第一测试集中的样本取得了95.6%的平均正确识别率。实验结果表明,该方法具有较高的鉴别准确度,可以作为一种快速无损的转基因小麦种子鉴别方法。     

应用近红外光谱技术快速检别酱油品牌的研究

提出了一种采用近红外光谱快速鉴别酱油品牌的新方法,对不同品牌的酱油建立相应的指纹模型。对市场上8种典型品牌的酱油,通过近红外透射获取光谱曲线,选择了其中噪声较小的7 625～3 684 cm-1共3 942个波段作为建模分析数据。为了减少原始数据量,提高数据处理效率,对原始数据进行了多项式平滑拟合等预处理,采取主成分分析法,得到能反映酱油99.99%光谱信息的8个主成分。由这8个主成分得到的得分图,可以区分其中某几个品牌,但是不能做到区分全部品种,因此选取了人工神经网络进行了进一步信息提取与种类判别。将8个主成分作为人工神经网络的输入,对应的酱油品牌作为输出,通过不断调整参数,建立了最优的BP神经网络。8个品牌共242个样本作为建模学习样本,每个品牌各10个共80个样本作为检验样本。结果表明,在0.98的置信区间里取得了98.75%的识别正确率,为不同等级和品牌的酱油鉴别提供了一种新的方法。     

The Fundamental Bands in the Infrared Spectrum of Stibine (SbH3)

The infrared spectrum of stibine, SbH₃, has been recorded in the regions between 720 and 1000 cm^-1 and between 1750 and 2020 cm^-1 at a resolution of about 0.004 cm_-1. Rovibrational transitions belonging to the ν₂, ν₄ bending and ν₁, ν₃ stretching fundamental bands have been measured and assigned for both ¹²¹Sb and ¹²³Sb isotopomers. Strong perturbations due to rovibrational interactions have been observed both in the bending and in the stretching bands. Splittings of the K″=3, 6, and 9 lines have been observed and perturbation-allowed transitions with selection rules Δ (k−?)=±3, ± ±6, and ±9 have been also identified. Simultaneous analyses of transitions belonging to the ν₂/ν₄ or ν₁/ν₃ dyads have been performed. The central frequencies of the hyperfine structures of the rotational transitions in the v₂=1 and v₄=1 states, recorded in the microwave region by Fourier transform spectroscopy [H. Harder, C. Gerke, and L. Fusina, J. Chem. Phys.114, 3508-3523 (2001)], have been included in the data set. The theoretical model adopted explicitly takes into account the Coriolis interactions between the v₁=1 (A₁) and v₃=1 (E) and between the v₂=1 (A₁) and v₄=1 (E) states, including also several essential resonances within them.     

山药近红外拉曼光谱分析

采用785 nm半导体激光光源,全息光栅和近红外增强CCD探测器等光电器件,构建了一套近红外拉曼光谱探测系统,测试获得了山药的拉曼光谱及拉曼一阶导数谱。山药拉曼光谱谱中出现了477, 863, 936 cm-1等较强的特征峰,主要归属为蛋白质、氨基酸、淀粉、多糖等物质,与已知山药生化成分基本相符。在山药拉曼一阶导数谱中,467,484,870,943 cm-1处出现明显特征峰。对比山药拉曼光谱,在600～800 cm-1,1 000～1 400 cm-1区域内,山药拉曼一阶导数谱变化较为明显,可以更为清晰地表现山药拉曼光谱,能作为山药拉曼光谱分析的补充方法。