脂肪酸氧化产物与荧光物质反应生成特征性荧光光谱，成为评价食用植物油质量的良好指标。然而，此荧光物质属于次级代谢产物具有很强的不确定性，影响荧光光谱检测结果。本项目以金属卟啉作为外源性荧光光谱探针，直接与食用植物油氧化初级代谢产物结合，生成特征性荧光物质；采用密度泛函理论模拟金属卟啉探针与油脂氧化初级代谢产物反应过程，分析前线分子轨道、原子电荷和电子密度变化；揭示轴向配合物、中位取代基和金属离子等内部分子结构变化，溶剂极性、温度等外在环境因素对金属卟啉探针荧光光谱的影响；结合金属卟啉探针与油脂氧化初级代谢产物反应前后分子体系能量变化，阐明靶向结合油脂氧化初级代谢产物作用机制；设计靶向性好、抗干扰能力强的金属卟啉探针，建立基于外源性荧光光谱探针的食用植物油质量快速检测方法。该项目的实施将提高荧光光谱靶向性检测能力，完善外源性荧光光谱探针检测机制，有助于食用植物油质量快速检测和准确评价。

A series of representative fluorescence spectrum are produced by the reaction of oxidation product of fatty acid and fluorescence material. That fluorescence spectrum is considered to be an excellent indicator to evaluate the quality of edible vegetable oil. However, this fluorescence material is the secondary metabolites that will affect the analysis result of fluorescence spectrum. Metalloporphyrin was selected to serve as extrinsic fluorescence probe in this study. This probe reacts with the primary metabolites of fatty acid to produce special fluorescence material. Density functional theory (DFT) will be carried out to investigate the reaction process between metalloporphyrin probe and primary metabolites of fatty acid. The change of frontier molecular orbital characteristic, atomic charge and electron density will then be analyzed. The influence of internal structures (axial coordination complexes, substituent, and metal atom) and external environment (solvent polarity, and temperature) will be studied to improve the property of metalloporphyrin probe. Binding energy obtained from the metalloporphyrin probe before and after exposure to primary metabolites of fatty acid is used to interpret the target mechanism of metalloporphyrin binding analyte. Then, a special metalloporphyrin probe is designed to build a rapid detection method for the quality of edible vegetable oil. This study will enhance the detection ability of fluorescence spectrum method. It may be used to complete the detection mechanism of extrinsic fluorescence probe to improve the evaluation method for the quality of edible vegetable oil.