Multiscale orthogonal matching pursuit algorithm combined with peak model for interpreting ion mobility spectra and achieving quantitative analysis | |
Zhang, Genwei1; Peng, Silong2,3; Xie, Qiong2; Yang, Liu1; Cao, Shuya1; Huang, Qibin1 | |
发表期刊 | ANALYTICA CHIMICA ACTA |
ISSN | 0003-2670 |
2020-05-08 | |
卷号 | 1110页码:181-189 |
通讯作者 | Cao, Shuya(13910919731@139.com) ; Huang, Qibin(fhxw108@sohu.com) |
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. |
关键词 | Ion mobility spectrometry Peak model Multiscale orthogonal matching pursuit Quantitative analysis |
DOI | 10.1016/j.aca.2020.03.010 |
关键词[WOS] | MULTIVARIATE CURVE RESOLUTION ; SPECTROMETRY ; EXPLOSIVES |
收录类别 | SCI |
语种 | 英语 |
资助项目 | National Key Research and Development Project[2018YFC0809301] ; National Natural Science Foundation of China[61571438] |
项目资助者 | National Key Research and Development Project ; National Natural Science Foundation of China |
WOS研究方向 | Chemistry |
WOS类目 | Chemistry, Analytical |
WOS记录号 | WOS:000525320600021 |
出版者 | ELSEVIER |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://ir.ia.ac.cn/handle/173211/38822 |
专题 | 智能制造技术与系统研究中心_多维数据分析(彭思龙)-技术团队 |
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,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. |
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