以羟基、胺基化合物和生物分子（多肽、蛋白质、DNA）水溶液体系为主要研究对象，利用温控近红外光谱技术研究体系中“水”的近红外光谱在温度和溶质（种类和含量）的“扰动（perturbation）”下产生的光谱变化，了解不同物质及含量对水的结构产生的影响，然后再通过水的结构推断溶质的结构与功能。首先开展混合物光谱解析方法研究，重点开展基于小波变换光谱的通用窗口因子分析（GWFA）和通用迭代目标检验因子分析等算法研究。利用解析方法对溶液体系的光谱进行解析，得到水的光谱组成（即水光谱组）及溶质在混合物状态的（in situ）光谱。然后利用相关分析、多元校正等方法研究水光谱组、溶质光谱以及溶质的含量、结构与功能之间的定量关系模型，用于预测水溶液体系中溶质的结构、含量与功能。本项目将发展具有创新性的近红外光谱分析新原理和新方法，拓展近红外光谱的研究与应用范围，具有较高的理论和实际意义。

Near infrared spectra of aqueous solutions under the "perturbation" of temperature and different solutes will be studied. Based on the effect of the perturbation on the spectra of water, the structural changes of water in the solution can be observed, and then the structure and function of the solute in the solution can be obtained. Aqueous solutions of hydroxyl molecules, amino compounds and bio-molecules such as peptides, proteins and DNA will be used in the project, and temperature dependent near infrared spectroscopy will be adopted to obtain the spectra at different temperature. At first, chemometric methods for resolving the overlapping spectra of mixtures will be developed to obtain the spectra of water and the solutes. With the help of wavelet transform, two resolution methods will be developed, including a generalized window factor analysis (GWFA) and a generalized iterative target transformation factor analysis (GITTFA). Different from the spectra measured with pure components, the resolved ones are more informative to reflect the structure of the component in the solution. The spectral bands in the spectrum of water under different perturbation will be analyzed and used to define the aquaphotome. Then, the model between the aquaphotome and the content, structure or function of the solute will be studied using multivariate approaches, such as correlation analysis and multivariate calibration. Finally, the models are employed to predict the content, structure or function of the studied molecules using the near infrared spectra. Therefore, this project will develop new theory and new strategies, which may explore new function or application for near infrared spectroscopy.