温控近红外光谱及相关的化学计量学方法研究

项目名称： 温控近红外光谱及相关的化学计量学方法研究

项目编号： No.21475068

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 数理科学和化学

项目作者： 邵学广

作者单位： 南开大学

项目金额： 80万元

中文摘要： 以简单混合物体系（水、正己烷、醇、胺）、生物分子体系（多肽、蛋白质）、主客相互作用体系（环糊精-小分子、蛋白质-药物）及实际复杂体系（药品、食品）为研究对象，基于近红外光谱的温度效应，发展温控近红外光谱技术。首先针对不同浓度样品在不同温度下的近红外光谱数据开展化学计量学方法研究。本项目拟提出并建立互因子分析（MFA）算法，同时利用三线性分解算法和多层次同时成分分析（MSCA）算法，开展温控近红外光谱数据的解析，得到数据中的浓度信息和温度效应信息。然后利用浓度信息建立定量分析方法用于混合物体系和实际复杂体系的定量分析；利用温度效应信息理解近红外光谱温度效应的实质，并开展构象分析和分子间相互作用分析等研究。本项目将发展近红外光谱分析的基础理论并建立具有创新性的近红外光谱分析新原理和新方法，所建立的化学计量学方法对推动近红外光谱的理论研究和实际应用均具有重要意义。

中文关键词： 化学计量学；多元校正；近红外光谱；定量分析；结构分析

英文摘要： Temperature dependent near infrared (TD-NIR) spectroscopy will be studied based on the effect of temperature on the spectra. Works will focus on chemometric studies for extracting concentration- or temperature-related information from the spectra of the samples with different concentration measured at different temperature. Beside the chemometric algorithms of trilinear decomposition and multi-level simultaneous component analysis (MSCA), a mutual factor analysis (MFA) will be proposed and employed for the resolution of TD-NIR spectral data. With the concentration-related information, analytical methods for quantitative analysis will be developed and used in the analysis of mixture and real samples. The temperature-related information, which reflects the effect of temperature on the molecular structure, can be adopted to develop methods for structural or intermolecular interaction analysis. Mixtures of water, hexane, alcohols, and amines will be used for theoretical and chemometric studies, bio-molecules of peptides and proteins, host-guest systems of cyclodextrin and protein with different ligands will be employed for structural or intermolecular interaction analysis, and real samples of drugs and foods will be adopted for practical analytical methods. The project provides a new idea and strategy for developing analytical methods in near infrared spectroscopic studies, proposes a chemometric algorithm for resolution of analytical data, and may promote the advances in both theory and application of near infrared spectroscopy.

英文关键词： Chemometrics;Multivariate calibration;Near infrared spectroscopy;Quantitative analysis;Structural analysis