Understanding the Molecular Interaction in Solutions by Chemometric Resolution of Near-Infrared Spectra
Understanding the Molecular Interaction in Solutions by Chemometric Resolution of Near-Infrared Spectra
复制标题
通过近红外光谱的化学计量解析了解溶液中的分子相互作用
DOI：
10.1002/slct.201700939
复制
发表时间：
2017-10-31
期刊：
影响因子：
2.1
通讯作者：
Cai, Wensheng
中科院分区：
文献类型：
--
作者：
Shao, Xueguang;Cui, Xiaoyu;Cai, Wensheng
水溶液中的相互作用已经使用光谱技术进行了广泛的研究。然而，由于光谱的复杂性，很难获得显示系统中相互作用的光谱分量。在这项研究中，化学计量学方法的重叠分析信号的分辨率提出了基于主成分分析（PCA）的负载旋转。将该方法应用于从乙醇-水混合物的近红外光谱计算乙醇和水的光谱。计算得到的光谱能更准确地反映混合物的结构，观察到了水与C-H基团的相互作用，揭示了水分子有序团簇的变化，证明了水是分析溶液结构变化和相互作用的灵敏探针.并对不同浓度溶液的光谱计算值与实测值之间的差异进行了分析。结果表明，水和乙醇的相互作用与浓度呈非线性关系。
Interactions in aqueous solutions have been extensively studied using spectroscopic techniques. Due to the complexity of the spectra, however, it is difficult to obtain the spectral components showing the interactions in the system. In this study, a chemometric method for resolution of overlapping analytical signals was proposed based on the rotation of the loadings in principal component analysis (PCA). The method was applied to calculating the spectra of ethanol and water from the near infrared (NIR) spectra of ethanol-water mixtures. The calculated spectra were found to be more reliable to reflect the structures in the mixture, from which the interactions between water and C-H groups were observed, the change of the ordered water clusters were revealed, and water was proved to be a sensitive probe for analyzing the structural changes and the interactions in solutions. Furthermore, the difference between the calculated and the measured spectra of the solutions with different concentration was analyzed. It was shown that the interaction of water and ethanol varies nonlinearly with the concentration.