Multiscale orthogonal matching pursuit algorithm combined with peak model for interpreting ion mobility spectra and achieving quantitative analysis

doi:10.1016/j.aca.2020.03.010

CORC > 自动化研究所 > 中国科学院自动化研究所 > 智能制造技术与系统研究中心 > 多维数据分析团队

	Multiscale orthogonal matching pursuit algorithm combined with peak model for interpreting ion mobility spectra and achieving quantitative analysis
	Zhang, Genwei 2; Peng, Silong 1,3; Xie, Qiong 3; Yang, Liu 2; Cao, Shuya 2; Huang, Qibin 2
刊名	ANALYTICA CHIMICA ACTA
	2020-05-08
卷号	1110 页码:181-189
关键词	Ion mobility spectrometry Peak model Multiscale orthogonal matching pursuit Quantitative analysis
ISSN号	0003-2670
DOI	10.1016/j.aca.2020.03.010
通讯作者	Cao, Shuya(13910919731@139.com) ; Huang, Qibin(fhxw108@sohu.com)
英文摘要	Ion mobility spectrometry is an important rapid analysis method. However, it is difficult to achieve quantitative analysis when spectral peaks overlap. A new method for analyzing ion mobility spectra is presented here. The method achieves quantitative analysis by combining the advantages of the peak model (in terms of optimal physical and chemical interpretation of the system of interest) and the multiscale orthogonal matching pursuit algorithm (in terms of extracting characteristic peaks). A simulated data set, constructed using the peak model, containing overlapping peaks was analyzed to demonstrate the ability of the multiscale orthogonal matching pursuit algorithm to decompose overlapping peaks. Real data sets for methyl salicylate and a mixture of acetone and methyl salicylate at sixteen concentrations were generated using a vapor generator (using permeation tubes). The characteristic peaks were extracted using the multiscale orthogonal matching pursuit algorithm. Univariate calibrations using the peak area and peak height were prepared to allow quantitative analyses to be performed. Multivariate calibrations using partial-least-squares and poly-partial-least-squares were prepared and the results were compared with the univariate calibration results. Markedly better or similar predictions were made using the univariate calibration models involving physical and chemical interpretations than using the multivariate calibration models. (C) 2020 Published by Elsevier B.V.
资助项目	National Key Research and Development Project[2018YFC0809301] ; National Natural Science Foundation of China[61571438]
WOS关键词	MULTIVARIATE CURVE RESOLUTION ; SPECTROMETRY ; EXPLOSIVES
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000525320600021
资助机构	National Key Research and Development Project ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.ia.ac.cn/handle/173211/38821]
专题	自动化研究所_智能制造技术与系统研究中心_多维数据分析团队
通讯作者	Cao, Shuya; Huang, Qibin
作者单位	1.Univ Chinese Acad Sci, Beijing 100190, Peoples R China 2.State Key Lab NBC Protect Civilian, Beijing 102205, Peoples R China 3.Chinese Acad Sci, Inst Automat, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Genwei,Peng, Silong,Xie, Qiong,et al. Multiscale orthogonal matching pursuit algorithm combined with peak model for interpreting ion mobility spectra and achieving quantitative analysis[J]. ANALYTICA CHIMICA ACTA,2020,1110:181-189.
APA	Zhang, Genwei,Peng, Silong,Xie, Qiong,Yang, Liu,Cao, Shuya,&Huang, Qibin.(2020).Multiscale orthogonal matching pursuit algorithm combined with peak model for interpreting ion mobility spectra and achieving quantitative analysis.ANALYTICA CHIMICA ACTA,1110,181-189.
MLA	Zhang, Genwei,et al."Multiscale orthogonal matching pursuit algorithm combined with peak model for interpreting ion mobility spectra and achieving quantitative analysis".ANALYTICA CHIMICA ACTA 1110(2020):181-189.