Two-Dimensional Correlation Spectroscopy: Applications in Vibrational and Optical Spectroscopy
Two-Dimensional Correlation Spectroscopy: Applications in Vibrational and Optical Spectroscopy
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DOI：
10.1002/0470012404
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发表时间：
2002-07
期刊：
影响因子：
--
通讯作者：
I. Noda;Y. Ozaki
中科院分区：
文献类型：
--
作者：
I. Noda;Y. Ozaki
前言.致谢.1 简介.1.1 二维光谱学.1.2 领域概述.1.3 广义二维相关光谱.1.3.1 光谱探头的类型.1.3.2 外部扰动.1.4 异光谱相关.1.5 普遍适用性.2 二维相关光谱原理.2.1 二维 相关谱.2.1.1 一般方案.2.1.2 外部扰动类型.2.2 广义二维相关.2.2.1 动态谱.2.2.2 二维相关概念.2.2.3 广义二维相关函数.2.2.4 异谱相关.2.3 二维相关谱的性质.2.3.1 同步二维相关性 谱.2.3.2 异步二维相关谱.2.3.3 特殊情况和例外.2.4 某些二维谱的分析表达式.2.4.1 线性函数的比较.2.4.2 基于正弦信号的二维谱.2.4.3 指数衰减强度.2.4.4 分布式洛伦兹峰.2.4.5波形较复杂的信号。 2.5 互相关分析与 二维谱.2.5.1 互相关函数和互谱.2.5.2 互相关函数和同步谱.2.5.3 希尔伯特变换.2.5.4 正交相关函数和异步谱.2.5.5 失相关谱.3 二维相关谱的实际计算.3.1 二维谱的计算离散数据.3.1.1 同步谱图.3.1.2 异步谱图.3.2 不均匀间隔数据.3.3 不相关谱图.3.4 计算效率.4 广义二维相关谱图实践.4.1 实例.4.1.1 溶剂蒸发研究.4.1.2 由实验数据生成的二维谱图.4.1.3 通过交叉峰进行顺序分析标志.4.2 数据预处理.4.2.1 降噪方法.4.2.2 基线校正方法.4.2.3 其他预处理方法.4.3 能带强度变化以外因素产生的特征.4.3.1 能带位置偏移和谱线形状变化的影响.4.3.2 模拟研究.4.3.3 能带偏移和谱线展宽的二维光谱特征.5 广义二维相关光谱学的进一步扩展- 样本-样本相关性和混合 相关性.5.1 样本-样本相关谱.5.1.1 另一个维度的相关.5.1.2 二维相关的矩阵代数展望.5.1.3 样本-样本相关谱.5.1.4 样本-样本相关的应用.5.2 混合二维相关谱.5.2.1 多重扰动.5.2.2 数据之间的相关性矩阵.5.2.3 案例 研究.5.3 补充说明.6 二维相关光谱学的其他发展 - 统计处理、全局相位图和化学计量学。6.1 经典统计处理和二维光谱学。6.1.1 方差、协方差和相关系数。6.1.2 二维不相关光谱的解释。6.1.3 相干性和相关相位角度.6.1.4 相关性增强。6.2 全局二维相位图。6.2.1 对全局相位图的进一步讨论。6.2.2 使用盲滤波器的相位图。6.2.3 模拟研究。6.3 化学计量学和二维相关光谱。6.3.1 化学计量学和二维相关性之间的比较。6.3.2 因子分析。6.3.3 主成分分析 (PCA)。6.3.4 数字主因素分析.6.3.5 PCA 重建光谱。6.3.6 特征值操纵变换 (EMT)。7 其他类型的二维光谱。7.1 非线性光学二维光谱。7.1.1 超快激光脉冲。7.1.2 与广义二维相关光谱的比较。7.1.3 广义二维相关光谱与非线性光谱之间的重叠 光谱学。7.2 统计 2D 相关光谱学。7.2.1 Barton II 等人的统计 2D 相关性。7.2.2 Sa sic 和 Ozaki 的统计 2D 相关性。7.2.3 其他统计 2D 光谱。7.2.4 与化学计量学的链接。7.3 2D 相关性的其他发展光谱学。7.3.1 移动窗口相关性。7.3.2 基于模型 二维相关光谱。8 基于周期性扰动的动态二维相关光谱。8.1 动态二维红外光谱。8.1.1 正弦信号8.1.2 小幅度扰动和线性响应。8.1.3 动态红外线性二色性 (DIRLD)。8.1.4 动态红外的二维相关分析 二色性。8.2 聚合物的动态 2D 红外二色性光谱。8.2.1 聚苯乙烯/聚乙烯混合物。8.2.2 聚苯乙烯。8.2.3 聚甲基丙烯酸甲酯。8.2.4 人皮肤角质层。8.2.5 人发角蛋白。8.2.6 聚苯乙烯基质中的甲苯和邻苯二甲酸二辛酯。8.2.7 聚苯乙烯/聚（乙烯基甲基醚）混合物。8.2.8 线性低密度聚乙烯。8.2.9 聚（羟基链烷酸酯）。8.2.10 嵌段共聚物。8.2.11 摘要。8.3 DIRLD 之外的重复扰动。8.3.1 时间分辨小角 X 射线散射 (SAXS)。8.3.2 深度剖析光声 光谱学。8.3.3 动态荧光光谱学。8.3.4 摘要。9 二维相关光谱学在基本分子中的应用。9.1 氢键 N-甲基乙酰胺解离的二维红外研究。9.2 油酸相变的二维近红外样品-样品相关性研究。9.3 油酸的二维近红外相关光谱研究水.9.4 多核芳香烃的二维荧光研究。10 聚合物和液晶的广义二维相关性研究。10.1 温度和压力对聚乙烯的影响。10.2 电场对向列液晶的重新取向。10.3 无定形聚酰胺的温度依赖性二维近红外光谱。10.4 EVA 共聚物基于成分的二维拉曼研究。10.5 偏振 铁电液晶的角度依赖性二维红外研究。11 二维相关光谱和化学反应。11.1 双（对苯二甲酸羟乙酯）低聚的二维 ATR/IR 研究。11.2 人血清白蛋白的氢-氘交换。12 通过二维相关光谱进行蛋白质研究。12.1 吸附和吸附 β-乳球蛋白的浓度依赖性 2D ATR/IR 研究。12.2 人血清白蛋白的 pH 依赖性 2D ATR/IR 研究。12.2.1 HAS 的 N 异构体形式。12.2.2 HAS 的 N-F 过渡区。12.3 脂质结合细胞色素的聚集 c.13 二维相关光谱在生物和生物医学科学中的应用。13.1 牛奶的二维近红外研究。13.2 合成和生物磷灰石的二维红外研究。13.3 中药的鉴定和质量控制。14 异谱相关分析的应用。14.1 不同光谱测量之间的相关性。14.2 嵌段共聚物的 SAXS/IR 二色性相关性研究。14.3 部分互溶的拉曼/近红外相关性研究混合.14.4 BIS（对苯二甲酸羟乙酯）低聚的 ATR/IR-NIR 相关性研究。14.5 锂与 CoO 电化学反应的 XAS/Raman 相关性研究。15 二维相关性分析向其他领域的扩展。15.1 二维相关性在光学光谱之外的应用。15.2 二维相关性凝胶渗透色谱法 (GPC).15.2.1 溶胶-凝胶聚合过程的时间分辨 GPC 研究。15.2.2 2D GPC 相关图。15.2.3 从 2D GPC 研究推导出的反应机制。15.3 2D 质谱分析。15.4 2D 相关分析的其他不寻常应用。15.5 返回 2D NMR 15.5.1 光谱学中的 2D 相关性 NMR.15.5.2 广义相关性 (GECO) NMR.15.5.3 扩散有序 NMR 中的二维相关性。15.6 未来发展索引。
Preface.Acknowledgements.1 Introduction.1.1 Two-dimensional Spectroscopy.1.2 Overview of the Field.1.3 Generalized Two-dimensional Correlation.1.3.1 Types of Spectroscopic Probes.1.3.2 External Perturbations.1.4 Heterospectral Correlation.1.5 Universal Applicability.2 Principle of Two-dimensional Correlation Spectroscopy.2.1 Two-dimensional Correlation Spectroscopy.2.1.1 General Scheme.2.1.2 Type of External Perturbations.2.2 Generalized Two-dimensional Correlation.2.2.1 Dynamic Spectrum.2.2.2 Two-dimensional Correlation Concept.2.2.3 Generalized Two-dimensional Correlation Function.2.2.4 Heterospectral Correlation.2.3 Properties of 2D Correlation Spectra.2.3.1 Synchronous 2D Correlation Spectrum.2.3.2 Asynchronous 2D Correlation Spectrum.2.3.3 Special Cases and Exceptions.2.4 Analytical Expressions for Certain 2D Spectra.2.4.1 Comparison of Linear Functions.2.4.2 2D Spectra Based on Sinusoidal Signals.2.4.3 Exponentially Decaying Intensities.2.4.4 Distributed Lorentzian Peaks.2.4.5 Signals with more Complex Waveforms.2.5 Cross-correlation Analysis and 2D Spectroscopy.2.5.1 Cross-correlation Function and Cross Spectrum.2.5.2 Cross-correlation Function and Synchronous Spectrum.2.5.3 Hilbert Transform.2.5.4 Orthogonal Correlation Function and Asynchronous Spectrum.2.5.5 Disrelation Spectrum.3 Practical Computation of Two-dimensional Correlation Spectra.3.1 Computation of 2D Spectra from Discrete Data.3.1.1 Synchronous Spectrum.3.1.2 Asynchronous Spectrum.3.2 Unevenly Spaced Data.3.3 Disrelation Spectrum.3.4 Computational Efficiency.4 Generalized Two-dimensional Correlation Spectroscopy in Practice.4.1 Practical Example.4.1.1 Solvent Evaporation Study.4.1.2 2D Spectra Generated from Experimental Data.4.1.3 Sequential Order Analysis by Cross Peak Signs.4.2 Pretreatment of Data.4.2.1 Noise Reduction Methods.4.2.2 Baseline Correction Methods.4.2.3 Other Pretreatment Methods.4.3 Features Arising from Factors other than Band Intensity Changes.4.3.1 Effect of Band Position Shift and Line Shape Change.4.3.2 Simulation Studies.4.3.3 2D Spectral Features from Band Shift and Line Broadening.5 Further Expansion of Generalized Two-dimensional Correlation Spectroscopy - Sample-Sample Correlation and Hybrid Correlation.5.1 Sample-Sample Correlation Spectroscopy.5.1.1 Correlation in another Dimension.5.1.2 Matrix Algebra Outlook of 2D Correlation.5.1.3 Sample-Sample Correlation Spectra.5.1.4 Application of Sample-Sample Correlation.5.2 Hybrid 2D Correlation Spectroscopy.5.2.1 Multiple Perturbations.5.2.2 Correlation between Data Matrices.5.2.3 Case Studies.5.3 Additional Remarks.6 Additional Developments in Two-dimensional Correlation Spectroscopy - Statistical Treatments, Global Phase Maps, and Chemometrics.6.1 Classical Statistical Treatments and 2D Spectroscopy.6.1.1 Variance, Covariance, and Correlation Coefficient.6.1.2 Interpretation of 2D Disrelation Spectrum.6.1.3 Coherence and Correlation Phase Angle.6.1.4 Correlation Enhancement.6.2 Global 2D Phase Maps.6.2.1 Further Discussion on Global Phase.6.2.2 Phase Map with a Blinding Filter.6.2.3 Simulation Study.6.3 Chemometrics and 2D Correlation Spectroscopy.6.3.1 Comparison between Chemometrics and 2D Correlation.6.3.2 Factor Analysis.6.3.3 Principal Component Analysis (PCA).6.3.4 Number of Principal Factors.6.3.5 PCA-reconstructed Spectra.6.3.6 Eigenvalue Manipulating Transformation (EMT).7 Other Types of Two-dimensional Spectroscopy.7.1 Nonlinear Optical 2D Spectroscopy.7.1.1 Ultrafast Laser Pulses.7.1.2 Comparison with Generalized 2D Correlation Spectroscopy.7.1.3 Overlap Between Generalized 2D Correlation and Nonlinear Spectroscopy.7.2 Statistical 2D Correlation Spectroscopy.7.2.1 Statistical 2D Correlation by Barton II et al.7.2.2 Statistical 2D Correlation by Sa sic and Ozaki.7.2.3 Other Statistical 2D Spectra.7.2.4 Link to Chemometrics.7.3 Other Developments in 2D Correlation Spectroscopy.7.3.1 Moving-window Correlation.7.3.2 Model-based 2D Correlation Spectroscopy.8 Dynamic Two-dimensional Correlation Spectroscopy Based on Periodic Perturbations.8.1 Dynamic 2D IR Spectroscopy.8.1.1 Sinusoidal Signals8.1.2 Small-amplitude Perturbation and Linear Response.8.1.3 Dynamic IR Linear Dichroism (DIRLD).8.1.4 2D Correlation Analysis of Dynamic IR Dichroism.8.2 Dynamic 2D IR Dichroism Spectra of Polymers.8.2.1 Polystyrene/Polyethylene Blend.8.2.2 Polystyrene.8.2.3 Poly(methyl methacrylate).8.2.4 Human Skin Stratum Corneum.8.2.5 Human Hair Keratin.8.2.6 Toluene and Dioctylphthalate in a Polystyrene Matrix.8.2.7 Polystyrene/Poly(vinyl methyl ether) Blend.8.2.8 Linear Low Density Polyethylene.8.2.9 Poly(hydroxyalkanoates).8.2.10 Block Copolymers.8.2.11 Summary.8.3 Repetitive Perturbations Beyond DIRLD.8.3.1 Time-resolved Small Angle X-ray Scattering (SAXS).8.3.2 Depth-profiling Photoacoustic Spectroscopy.8.3.3 Dynamic Fluorescence Spectroscopy.8.3.4 Summary.9 Applications of Two-dimensional Correlation Spectroscopy to Basic Molecules.9.1 2D IR Study of the Dissociation of Hydrogen-bonded N-Methylacetamide.9.2 2D NIR Sample-Sample Correlation Study of Phase Transitions of Oleic Acid.9.3 2D NIR Correlation Spectroscopy Study of Water.9.4 2D Fluorescence Study of Polynuclear Aromatic Hydrocarbons.10 Generalized Two-dimensional Correlation Studies of Polymers and Liquid Crystals.10.1 Temperature and Pressure Effects on Polyethylene.10.2 Reorientation of Nematic Liquid Crystals by an Electric Field.10.3 Temperature-dependent 2D NIR of Amorphous Polyamide.10.4 Composition-based 2D Raman Study of EVA Copolymers.10.5 Polarization Angle-dependent 2D IR Study of Ferroelectric Liquid Crystals.11 Two-dimensional Correlation Spectroscopy and Chemical Reactions.11.1 2D ATR/IR Study of Bis(hydroxyethyl terephthalate) Oligomerization.11.2 Hydrogen-Deuterium Exchange of Human Serum Albumin.12 Protein Research by Two-dimensional Correlation Spectroscopy.12.1 Adsorption and Concentration-dependent 2D ATR/IR Study of beta-Lactoglobulin.12.2 pH-dependent 2D ATR/IR Study of Human Serum Albumin.12.2.1 N Isomeric Form of HAS.12.2.2 N-F Transition Region of HAS.12.3 Aggregation of Lipid-bound Cytochrome c.13 Applications of Two-dimensional Correlation Spectroscopy to Biological and Biomedical Sciences.13.1 2D NIR Study of Milk.13.2 2D IR Study of Synthetic and Biological Apatites.13.3 Identification and Quality Control of Traditional Chinese Medicines.14 Application of Heterospectral Correlation Analysis.14.1 Correlation between different Spectral Measurements.14.2 SAXS/IR Dichroism Correlation Study of Block Copolymer.14.3 Raman/NIR Correlation Study of Partially Miscible Blends.14.4 ATR/IR-NIR Correlation Study of BIS (hydroxyethyl terephthalate) Oligomerization.14.5 XAS/Raman Correlation Study of Electrochemical Reaction of Lithium with CoO.15 Extension of Two-dimensional Correlation Analysis to Other Fields.15.1 Applications of 2D Correlation beyond Optical Spectroscopy.15.2 2D Correlation Gel Permeation Chromatography (GPC).15.2.1 Time-resolved GPC Study of a Sol-Gel Polymerization Process.15.2.2 2D GPC Correlation Maps.15.2.3 Reaction Mechanisms Deduced from the 2D GPC Study.15.3 2D Mass Spectrometry.15.4 Other Unusual Applications of 2D Correlation Analysis.15.5 Return to 2D NMR Spectroscopy.15.5.1 2D Correlation in NMR.15.5.2 Generalized Correlation (GECO) NMR.15.5.3 2D Correlation in Diffusion-ordered NMR.15.6 Future Developments.Index.