基于代谢组二维核磁共振图谱的代谢物自动识别方法开发

	基于代谢组二维核磁共振图谱的代谢物自动识别方法开发; Development of Automatic Approaches to Rapid Identification of Metabolites in the Metabolome Based on Heteronuclear Correlation Spectroscopy
	黄滔
导师	胡凯锋
摘要	Nuclear magnetic resonance (NMR) technology, as a conventional tool for structural analysis of small organic molecules, can provide abundant structural information and play an important role in structural analysis of natural products and metabolomics research. The metabolome is a collection of all small molecule metabolites in biological samples. The metabolites include primary and secondary metabolites (secondary metabolites are often referred to as natural products in plant or microbial research). The development of rapid identification methods of metabolites in the metabolome actively promotes research in the fields of natural product deduplication, quality control of traditional Chinese medicine, and metabolomics. This paper focuses on the identification of known metabolites in the metabolome. The following research work has been carried out: (1) Using the NMR data of natural product reported in the literature and its assignment information, a personalized database was constructed. Using the chemical shifts, adjacent relationships and relative peak intensites information of the C-H group of natural products, a rapid identification algorithm (NPid) of known natural products in plant extracts has been developed; (2) By combining techniques from statistical correlation and geometric hashing with one-point bases, we have developed a new method for identification of metabolites in metabolome. Firstly, an automatic approach to identification of natural products in complex extracts, termed NPid, is introduced, which integrated information of chemical shifts, adjacent relationships and peak intensities of 1H-13C groups to identify natural products in complex mixture. Using the crude extract of crabapple (Malus), as an example, in this study, we looked up the spectral data of natural products isolated from plants of the genus of Malus reported in the literature and constructed a customized NMR database. Based on the customized NMR database, we developed a novel algorithm for automatic identification of natural products in crude extracts by exploring 2D NMR spectra of the mixture. First, standards in the customized database are recognized as candidates if the chemical shifts of their multiple 1H-13C groups simultaneously match the signals in 2D 1H-13C HSQC spectrum of the complex mixture and a score of chemical shift matching (CS) is given. Next, the identities of the candidates are further checked by the adjacent relationship among their 1H-13C groups. For candidates with 1H-13C groups in adjacency, cross peaks between the adjacent 1H-13C groups are expected to be observed in H2BC spectrum and a score of adjacent relationship (AR) is given. Then, peak intensities of signals derived from the same candidate in the high-resolution pure shift HSQC spectrum should be consistent with each other. The identities of the candidates can thus be further evaluated by the consistency of peak intensities of the candidate peaks and a score of consistency of peak inte
	2020-05
文献类型	学位论文
条目标识符	http://ir.kib.ac.cn/handle/151853/74132
专题	昆明植物所硕博研究生毕业学位论文
推荐引用方式 GB/T 7714	黄滔. 基于代谢组二维核磁共振图谱的代谢物自动识别方法开发, Development of Automatic Approaches to Rapid Identification of Metabolites in the Metabolome Based on Heteronuclear Correlation Spectroscopy[D],2020.

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