Chromatographic Retention Assisted Deconvolution of Liquid Chromatography-Mass Spectrometry Chromatogram of Natural Products

NWIPB OpenIR

	Chromatographic Retention Assisted Deconvolution of Liquid Chromatography-Mass Spectrometry Chromatogram of Natural Products
	Chang, Qi; Shao, Yun; Yang, Yang; Yu, Han; Wang, Renqi
	2019
发表期刊	ANALYTICAL SCIENCES
卷号	35 期号:2
摘要	A chromatographic retention assisted denoising and peak picking algorithm (CRAD) is developed for preprocessing liquid chromatography-mass spectrometry (LC-MS) datasets of natural products. The retention behaviors of ions with the same m/z value are investigated under a series of elution conditions. The detected ions are identified as real compounds if their chromatographic retention behaviors fit well with the Snyder-Soczewinski model. Further, the ions with similar retention behaviors and isotope ratios are clustered. This method enables rapid identification of precursor ions when chemical standards or databases are unavailable. It also helps eliminate unexpected baseline disturbances and improve the resolution of LC-MS chromatograms. Unlike conventional deconvolution strategies, this method distinguishes the chemical properties of precursor ions through their dynamic retention behaviors. The algorithm is demonstrated with LC-MS datasets of control samples. In the application of such algorithms on a more complicated natural extract from Lycium ruthenicum Murr., 206 precursor ions were facilely determined.
关键词	Deconvolution untargeted molecular analysis natural products LC-MS isotope ratio retention behavior
文献类型	期刊论文
条目标识符	http://210.75.249.4/handle/363003/59862
专题	中国科学院西北高原生物研究所
推荐引用方式 GB/T 7714	Chang, Qi,Shao, Yun,Yang, Yang,et al. Chromatographic Retention Assisted Deconvolution of Liquid Chromatography-Mass Spectrometry Chromatogram of Natural Products[J]. ANALYTICAL SCIENCES,2019,35(2).
APA	Chang, Qi,Shao, Yun,Yang, Yang,Yu, Han,&Wang, Renqi.(2019).Chromatographic Retention Assisted Deconvolution of Liquid Chromatography-Mass Spectrometry Chromatogram of Natural Products.ANALYTICAL SCIENCES,35(2).
MLA	Chang, Qi,et al."Chromatographic Retention Assisted Deconvolution of Liquid Chromatography-Mass Spectrometry Chromatogram of Natural Products".ANALYTICAL SCIENCES 35.2(2019).