Coulombic effects on resolution of ion mobility spectrometry and its application in online qualitative analysis

doi:10.1016/j.aca.2021.338969

	Coulombic effects on resolution of ion mobility spectrometry and its application in online qualitative analysis
	Zhang, Genwei 1; Peng, Silong 2,3; Yang, Jie 1; Cao, Shuya 1; Huang, Qibin 1
刊名	ANALYTICA CHIMICA ACTA
	2021-10-23
卷号	1183 页码:7
关键词	Peak deconvolution Asymmetric peak model Improved ion mobility resolution Ion diffusion modeling
ISSN号	0003-2670
DOI	10.1016/j.aca.2021.338969
通讯作者	Cao, Shuya() ; Huang, Qibin(fhxw108@sohu.com)
英文摘要	Ion mobility spectrometry is an important gas analysis method used in the rapid detection field. How-ever, due to a lacking of explicit mathematical model of ion peak, it is difficult to extract characteristic analyte peaks from a spectrum containing overlapping peaks to achieve online qualitative analysis. Here, we present an asymmetric peak model for processing ion mobility peaks. For the asymmetric peak model, the key is to accurately estimate the standard deviation of the peak model and the fitting function of the tailing edge. We focused on the Coulombic effects on resolution of ion mobility spectrometry based on a new hypothesis of ion cloud shape and derived a formula for calculating the standard de-viation taking the initial pulse width, diffusion and Coulomb repulsion factors into account. The proposed asymmetric peak model combines the advantages of optimal physical and chemical interpretation and explicit mathematical meaning. A fast decomposition method based on the peak model was developed to decompose overlapping peaks. Two overlapping simulated data sets and one real data set (a mixture of acetone and methyl salicylate) were used to test the method. The results indicated that our proposed method successfully decomposed the overlapping spectrum into individual peaks and performed markedly better than other three available methods in terms of the execution time. The proposed method meets the requirements for online qualitative analysis. (c) 2021 Elsevier B.V. All rights reserved.
资助项目	National Key Research and Develop-ment Project[2018YFC0809301] ; State Key Laboratory of NBC Protection for Civilian[sklnbc2019-07]
WOS关键词	PEAK SHAPE-ANALYSIS
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000692331500017
资助机构	National Key Research and Develop-ment Project ; State Key Laboratory of NBC Protection for Civilian
内容类型	期刊论文
源URL	[http://ir.ia.ac.cn/handle/173211/45896]
专题	中国科学院自动化研究所
通讯作者	Cao, Shuya; Huang, Qibin
作者单位	1.State Key Lab NBC Protect Civilian, Beijing 102205, Peoples R China 2.Chinese Acad Sci, Inst Automat, Beijing 100190, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Genwei,Peng, Silong,Yang, Jie,et al. Coulombic effects on resolution of ion mobility spectrometry and its application in online qualitative analysis[J]. ANALYTICA CHIMICA ACTA,2021,1183:7.
APA	Zhang, Genwei,Peng, Silong,Yang, Jie,Cao, Shuya,&Huang, Qibin.(2021).Coulombic effects on resolution of ion mobility spectrometry and its application in online qualitative analysis.ANALYTICA CHIMICA ACTA,1183,7.
MLA	Zhang, Genwei,et al."Coulombic effects on resolution of ion mobility spectrometry and its application in online qualitative analysis".ANALYTICA CHIMICA ACTA 1183(2021):7.