光谱分析中的组分分辨及其在自聚集体系中的应用
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摘要
氢键自聚集是指同种物质的分子通过氢键作用相互结合的现象,由此形成的分子团簇称为聚集体或分子缔合体,在自然界中普遍存在。具有氢键自聚集的物质与非自聚集物质相比,呈现出不同的物理特性。要从微观机制上理解和解释自聚集物质的物理特性,或者与自聚集物质相关的物理现象,就必须考虑它们的分子自聚集状态。氢键自聚集的实验研究始终存在一个难点。既便在化学上是完全纯净的,自聚集物质中也总是包含了分子的单体和各种聚集体,构成复杂的混合体系,可称为自聚集体系。自聚集体系中的组分,即分子单体和聚集体,极难通过实验分离。能够获得的实验数据总是混杂了自聚集体系中所有组分的信息,给研究带来了很大困难。
红外光谱技术是研究自聚集体系的重要工具,但是也无法避免组分信息相互混杂的问题。红外光谱本身具有的指认组分和反映组分结构的能力,在用于自聚集体系研究时,总是受到组分光谱相互叠加混淆的干扰和限制。在光谱分析中应用组分分辨技术,是一条有希望的解决途径。原则上,只要自聚集体系的总光谱是由组分光谱线性叠加而成的,既便对体系没有任何了解,组分分辨技术仍然有办法确定自聚集体系中的组分数目,解析出组分的光谱和浓度。但是,组分分辨技术的合理应用并不简单。目前发展出的各种组分分辨方法都是在其它应用背景下,在自聚集体系的光谱分析中的适用性和使用效果仍有待考察。更重要的是,方法的分辨能力是有限制的,超出分辨能力限制的分析是不可靠的。体系的分辨难度也是有区别的,可能存在无法分辨所有组分的体系。但是对于如何判别和评估方法和体系的组分分辨能力却缺乏系统性的工作。然而,这一点对于组分分辨技术在自聚集体系的光谱分析中的应用却恰恰是至关重要的。这是因为,自聚集体系的组成在得到完全解析之前是未知的,也不可能人为地制备出已知组成的标准样品,因此没有办法对分辨方法的使用效果作出实际测试,也难以评估方法的分辨能力。而做不到这一点,也就无法确认分辨的有效性和可靠性,也无法真正合理有效地应用组分分辨技术开展自聚集体系的光谱研究工作。
本文的工作以组分分辨能力为中心,从组分分辨的基本规律入手解决这个问题。首先对光谱分析中的组分分辨基础理论进行了系统研究。修正了主成分分析的误差理论,提出判断主成分显著性的根本依据,成功解释了组分分辨确定的组分数目与实际组成不一致的原因。通过线性空间中的几何模型,确定了影响体系组分分辨能力的关键因素,结合噪声分布提出了组分分辨能力的理论极限。采用分辨界线图的形式,分析和总结了体系分辨能力的变化规律。建立在组分分辨基本规律的基础上,创造性地发展出一套分析和评估体系组分分辨能力的标准曲线等效分析法。通过实际体系数据和标准曲线等效体系,验证了组分分辨基本规律和等效分析法的有效性。对一些常用组分分辨方法进行了探讨。通过线性空间的几何模型,揭示了SIMPLISMA和ITTFA的本质含义和工作机制。运用本文提出的标准曲线等效分析法,分析和归纳了EFA和FSMWEFA的局部分辨能力。
以一类重要的自聚集体系类型——醇的自聚集体系为例,应用组分分辨的基本原理,对醇体系光谱数据的一般性分辨规律进行了分析和归纳。从组分分辨的角度,总结了醇体系的组分光谱曲线的特点与影响。利用醇体系组分的化学平衡条件建立醇体系模型,分析总结了醇体系的组分浓度曲线的变化特点,及其对组分分辨能力的影响规律。得到1-2-3、1-2-4、1-3-4类型的三组分醇体系模型,以及1-2-3-4类型的四组分醇体系模型的理论分辨极限,为实际体系分析提供借鉴。
最后,首次对含有HO(C)_3OH结构的二元醇分子的自聚集体系进行了系统的红外光谱研究。以(R)-1,3-丁二醇为实验对象,采用变浓度实验策略。成功解析出了(R)-1,3-丁二醇惰性溶液中的自聚集体系的组分光谱和组分浓度,确定了体系的主要聚集体类型为三聚体。借鉴四组分醇体系模型,指出二聚体共存的可能性。通过密度泛函理论模型计算研究了单体、二聚体和三聚体的结构,总结了HO(C)_3OH结构对二元醇分子自聚集的影响规律。
Hydrogen bond self-association is the phenomenon that the molecules of the same substance aggregate to form molecule cluster, or called as multimer, due to inter-molecular hydrogen bonding. The substances which have hydrogen bond self-association have different physical properties from those non-self-assoication subtances. The state of self-association is essential to understand and explain the physical properties and phenomenons of self-association substances. The study of hydrogen bond self-association is always feazed by one problem. The pure self-association subtances always comprise monomers and multimers, which make them complicated complex. Such complex is called as self-association system. The components in self-association system are very difficult to separate in experiment. The experiment data is always blend of all the information of components, which brings big difficulties to analysis.
Infrared spectroscopy (IR) can provide information of molecular structure, which makes it an important tool for studying hydrogen bond self-association system. However, intermixing of component spectra cripples the ability of IR to study self-association system. Curve resolution methods are promising to settle this problem. Curve resolution methods can determine the number of components in the system and resolve the spectral and concentration curves of pure components, without any knowledge of the system. However, it is not simple to apply curve resolution methods to self-association system. Most methods were developed under other backgrounds. Their applicability to self-association system needs more study. More important, the ability of curve resolution methods is not unlimited. Analysis oversteps limitation is uncertain. Some systems are easy to resolve, and others are not. But there is no systematic study to evaluate the ability of curve resolution of methods and systems. Without such knowledge, the availability and dependability of analysis are doubts. This is the key of rationality of applying curve resolution methods to self-association system.
Our study focuses on curve resolution ability. First, the basic theory of curve resolution was systematically studied. Error theory of principal component analysis (PCA) was corrected. The criterion to judge the importance of principal component was determined, which succeeds in explaining the difference between the component number determined by curve resolution methods and the real value. The key factors to effect the curve resolution ability were studied and the limit of curve resolution ability in theory was determined. The regulation of curve resolution ability was analysed and summarized in the form of borderline map. Based on the regulation of curve resolution ability, the method of standard curve equivalent analysis was developed to analysis and evalute the curve resolution ability.
Some widely used methods were analysed. Hypostases of SIMPLISMA and ITTFA were expounded. The ability of local curve resolution of EFA and FSMWEFA were analysed by using standard curve equivalent analysis.
Then, a very important kind of self-association system, alcohol system, was used for instance to show how to study the regulation of resolving a specified kind of system. The regulation of resolving spectral data of alcohol systems was analysed on the basis of curve resolution theory. The properties of alcohol spectra and their effect on curve resolution were summarized. Alcohol system models were built to study the properties of concentration curves in alcohol systems and their effect on curve resolution. The resolution limits in theory of alcohol system models with type 1-2-3, 1-2-4, 1-3-4 and 1-2-3-4 were determined.
Finally, the self-association system of diol containing HO(C)_3OH structure was detailed studied for the first time. IR spectroscopy, gradient concentration experiment and curve resolution methods were applied to (R)-1,3-butanediol system. Spectral and concentration curves of components in (R)-1,3-butanediol self-association system were resolved. The major part of multimers was determined to be trimer. The exsistance of dimer was revealed by alcohol system model. Structures of monomers, dimers and trimers were studied by density functional theory (DFT). The effect of HO(C)_3OH structure on diol self-association was summarized.
红外光谱技术是研究自聚集体系的重要工具,但是也无法避免组分信息相互混杂的问题。红外光谱本身具有的指认组分和反映组分结构的能力,在用于自聚集体系研究时,总是受到组分光谱相互叠加混淆的干扰和限制。在光谱分析中应用组分分辨技术,是一条有希望的解决途径。原则上,只要自聚集体系的总光谱是由组分光谱线性叠加而成的,既便对体系没有任何了解,组分分辨技术仍然有办法确定自聚集体系中的组分数目,解析出组分的光谱和浓度。但是,组分分辨技术的合理应用并不简单。目前发展出的各种组分分辨方法都是在其它应用背景下,在自聚集体系的光谱分析中的适用性和使用效果仍有待考察。更重要的是,方法的分辨能力是有限制的,超出分辨能力限制的分析是不可靠的。体系的分辨难度也是有区别的,可能存在无法分辨所有组分的体系。但是对于如何判别和评估方法和体系的组分分辨能力却缺乏系统性的工作。然而,这一点对于组分分辨技术在自聚集体系的光谱分析中的应用却恰恰是至关重要的。这是因为,自聚集体系的组成在得到完全解析之前是未知的,也不可能人为地制备出已知组成的标准样品,因此没有办法对分辨方法的使用效果作出实际测试,也难以评估方法的分辨能力。而做不到这一点,也就无法确认分辨的有效性和可靠性,也无法真正合理有效地应用组分分辨技术开展自聚集体系的光谱研究工作。
本文的工作以组分分辨能力为中心,从组分分辨的基本规律入手解决这个问题。首先对光谱分析中的组分分辨基础理论进行了系统研究。修正了主成分分析的误差理论,提出判断主成分显著性的根本依据,成功解释了组分分辨确定的组分数目与实际组成不一致的原因。通过线性空间中的几何模型,确定了影响体系组分分辨能力的关键因素,结合噪声分布提出了组分分辨能力的理论极限。采用分辨界线图的形式,分析和总结了体系分辨能力的变化规律。建立在组分分辨基本规律的基础上,创造性地发展出一套分析和评估体系组分分辨能力的标准曲线等效分析法。通过实际体系数据和标准曲线等效体系,验证了组分分辨基本规律和等效分析法的有效性。对一些常用组分分辨方法进行了探讨。通过线性空间的几何模型,揭示了SIMPLISMA和ITTFA的本质含义和工作机制。运用本文提出的标准曲线等效分析法,分析和归纳了EFA和FSMWEFA的局部分辨能力。
以一类重要的自聚集体系类型——醇的自聚集体系为例,应用组分分辨的基本原理,对醇体系光谱数据的一般性分辨规律进行了分析和归纳。从组分分辨的角度,总结了醇体系的组分光谱曲线的特点与影响。利用醇体系组分的化学平衡条件建立醇体系模型,分析总结了醇体系的组分浓度曲线的变化特点,及其对组分分辨能力的影响规律。得到1-2-3、1-2-4、1-3-4类型的三组分醇体系模型,以及1-2-3-4类型的四组分醇体系模型的理论分辨极限,为实际体系分析提供借鉴。
最后,首次对含有HO(C)_3OH结构的二元醇分子的自聚集体系进行了系统的红外光谱研究。以(R)-1,3-丁二醇为实验对象,采用变浓度实验策略。成功解析出了(R)-1,3-丁二醇惰性溶液中的自聚集体系的组分光谱和组分浓度,确定了体系的主要聚集体类型为三聚体。借鉴四组分醇体系模型,指出二聚体共存的可能性。通过密度泛函理论模型计算研究了单体、二聚体和三聚体的结构,总结了HO(C)_3OH结构对二元醇分子自聚集的影响规律。
Hydrogen bond self-association is the phenomenon that the molecules of the same substance aggregate to form molecule cluster, or called as multimer, due to inter-molecular hydrogen bonding. The substances which have hydrogen bond self-association have different physical properties from those non-self-assoication subtances. The state of self-association is essential to understand and explain the physical properties and phenomenons of self-association substances. The study of hydrogen bond self-association is always feazed by one problem. The pure self-association subtances always comprise monomers and multimers, which make them complicated complex. Such complex is called as self-association system. The components in self-association system are very difficult to separate in experiment. The experiment data is always blend of all the information of components, which brings big difficulties to analysis.
Infrared spectroscopy (IR) can provide information of molecular structure, which makes it an important tool for studying hydrogen bond self-association system. However, intermixing of component spectra cripples the ability of IR to study self-association system. Curve resolution methods are promising to settle this problem. Curve resolution methods can determine the number of components in the system and resolve the spectral and concentration curves of pure components, without any knowledge of the system. However, it is not simple to apply curve resolution methods to self-association system. Most methods were developed under other backgrounds. Their applicability to self-association system needs more study. More important, the ability of curve resolution methods is not unlimited. Analysis oversteps limitation is uncertain. Some systems are easy to resolve, and others are not. But there is no systematic study to evaluate the ability of curve resolution of methods and systems. Without such knowledge, the availability and dependability of analysis are doubts. This is the key of rationality of applying curve resolution methods to self-association system.
Our study focuses on curve resolution ability. First, the basic theory of curve resolution was systematically studied. Error theory of principal component analysis (PCA) was corrected. The criterion to judge the importance of principal component was determined, which succeeds in explaining the difference between the component number determined by curve resolution methods and the real value. The key factors to effect the curve resolution ability were studied and the limit of curve resolution ability in theory was determined. The regulation of curve resolution ability was analysed and summarized in the form of borderline map. Based on the regulation of curve resolution ability, the method of standard curve equivalent analysis was developed to analysis and evalute the curve resolution ability.
Some widely used methods were analysed. Hypostases of SIMPLISMA and ITTFA were expounded. The ability of local curve resolution of EFA and FSMWEFA were analysed by using standard curve equivalent analysis.
Then, a very important kind of self-association system, alcohol system, was used for instance to show how to study the regulation of resolving a specified kind of system. The regulation of resolving spectral data of alcohol systems was analysed on the basis of curve resolution theory. The properties of alcohol spectra and their effect on curve resolution were summarized. Alcohol system models were built to study the properties of concentration curves in alcohol systems and their effect on curve resolution. The resolution limits in theory of alcohol system models with type 1-2-3, 1-2-4, 1-3-4 and 1-2-3-4 were determined.
Finally, the self-association system of diol containing HO(C)_3OH structure was detailed studied for the first time. IR spectroscopy, gradient concentration experiment and curve resolution methods were applied to (R)-1,3-butanediol system. Spectral and concentration curves of components in (R)-1,3-butanediol self-association system were resolved. The major part of multimers was determined to be trimer. The exsistance of dimer was revealed by alcohol system model. Structures of monomers, dimers and trimers were studied by density functional theory (DFT). The effect of HO(C)_3OH structure on diol self-association was summarized.
引文
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