Mass-to-Charge Ratio Set Matching: A Novel and Efficient Compound Identification Method

Yuting Hu; Jiancheng Yu; Chengyi Xie; Keqi Tang; Yong Wu

doi:10.1093/jaoacint/qsac026

Mass-to-Charge Ratio Set Matching: A Novel and Efficient Compound Identification Method

Yuting Hu, Jiancheng Yu^*, Chengyi Xie, Keqi Tang, Yong Wu^*

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Journal article › peer-review

Abstract

Background: GC-MS is a powerful tool for component analysis of unknown compounds, especially in the fields of analytical chemistry and detection of biological samples. To effectively identify compounds in GC-MS, one of the most important ways is to use a matching algorithm to compare the similarity between the reference spectrum and the query spectrum.

Objective: To propose a novel way to improve compound identification accuracy.

Methods: This article proposes a method based on an m/z set match. First of all, select the maximum m/z and the m/z corresponding to the highest peak intensity in a pre-search. Next, employ the space vector model to carry on a refined search in the remaining spectra after the pre-search. Then, distinguish stereoisomers according to the order of the G value.

Results: Compared with the 10 peaks and the method based on an m/z number matching pre-search, the method based on m/z set matching showed higher accuracy and fewer remaining (missing) spectra. Furthermore, the refined search which is based on the m/z set matching method possesses shorter calculation time compared with no pre-search.

Conclusions: The method can reduce the remaining spectra and speed up the identification of compounds.

Original language	English
Pages (from-to)	1484-1490
Number of pages	7
Journal	Journal of AOAC International
Volume	105
Issue number	5
DOIs	https://doi.org/10.1093/jaoacint/qsac026
Publication status	Published - Sept 2022

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title = "Mass-to-Charge Ratio Set Matching: A Novel and Efficient Compound Identification Method",

abstract = "Background: GC-MS is a powerful tool for component analysis of unknown compounds, especially in the fields of analytical chemistry and detection of biological samples. To effectively identify compounds in GC-MS, one of the most important ways is to use a matching algorithm to compare the similarity between the reference spectrum and the query spectrum. Objective: To propose a novel way to improve compound identification accuracy. Methods: This article proposes a method based on an m/z set match. First of all, select the maximum m/z and the m/z corresponding to the highest peak intensity in a pre-search. Next, employ the space vector model to carry on a refined search in the remaining spectra after the pre-search. Then, distinguish stereoisomers according to the order of the G value. Results: Compared with the 10 peaks and the method based on an m/z number matching pre-search, the method based on m/z set matching showed higher accuracy and fewer remaining (missing) spectra. Furthermore, the refined search which is based on the m/z set matching method possesses shorter calculation time compared with no pre-search.Conclusions: The method can reduce the remaining spectra and speed up the identification of compounds.",

author = "Yuting Hu and Jiancheng Yu and Chengyi Xie and Keqi Tang and Yong Wu",

note = "This work was supported by National Natural Science Foundation of China (Grant Nos. 61971248), Science and Technology Major Project of Ningbo (Grant No. 2018B10075), Zhejiang Key Project of China (Grant No. 2020C03064) and sponsored by K.C. Wong Magna Fund in Ningbo University. Publisher Copyright: {\textcopyright} The Author(s) 2022. Published by Oxford University Press on behalf of AOAC INTERNATIONAL. All rights reserved.",

year = "2022",

month = sep,

doi = "10.1093/jaoacint/qsac026",

language = "English",

volume = "105",

pages = "1484--1490",

journal = "Journal of AOAC International",

issn = "1060-3271",

publisher = "AOAC International",

number = "5",

}

TY - JOUR

T1 - Mass-to-Charge Ratio Set Matching

T2 - A Novel and Efficient Compound Identification Method

AU - Hu, Yuting

AU - Yu, Jiancheng

AU - Xie, Chengyi

AU - Tang, Keqi

AU - Wu, Yong

N1 - This work was supported by National Natural Science Foundation of China (Grant Nos. 61971248), Science and Technology Major Project of Ningbo (Grant No. 2018B10075), Zhejiang Key Project of China (Grant No. 2020C03064) and sponsored by K.C. Wong Magna Fund in Ningbo University. Publisher Copyright: © The Author(s) 2022. Published by Oxford University Press on behalf of AOAC INTERNATIONAL. All rights reserved.

PY - 2022/9

Y1 - 2022/9

N2 - Background: GC-MS is a powerful tool for component analysis of unknown compounds, especially in the fields of analytical chemistry and detection of biological samples. To effectively identify compounds in GC-MS, one of the most important ways is to use a matching algorithm to compare the similarity between the reference spectrum and the query spectrum. Objective: To propose a novel way to improve compound identification accuracy. Methods: This article proposes a method based on an m/z set match. First of all, select the maximum m/z and the m/z corresponding to the highest peak intensity in a pre-search. Next, employ the space vector model to carry on a refined search in the remaining spectra after the pre-search. Then, distinguish stereoisomers according to the order of the G value. Results: Compared with the 10 peaks and the method based on an m/z number matching pre-search, the method based on m/z set matching showed higher accuracy and fewer remaining (missing) spectra. Furthermore, the refined search which is based on the m/z set matching method possesses shorter calculation time compared with no pre-search.Conclusions: The method can reduce the remaining spectra and speed up the identification of compounds.

AB - Background: GC-MS is a powerful tool for component analysis of unknown compounds, especially in the fields of analytical chemistry and detection of biological samples. To effectively identify compounds in GC-MS, one of the most important ways is to use a matching algorithm to compare the similarity between the reference spectrum and the query spectrum. Objective: To propose a novel way to improve compound identification accuracy. Methods: This article proposes a method based on an m/z set match. First of all, select the maximum m/z and the m/z corresponding to the highest peak intensity in a pre-search. Next, employ the space vector model to carry on a refined search in the remaining spectra after the pre-search. Then, distinguish stereoisomers according to the order of the G value. Results: Compared with the 10 peaks and the method based on an m/z number matching pre-search, the method based on m/z set matching showed higher accuracy and fewer remaining (missing) spectra. Furthermore, the refined search which is based on the m/z set matching method possesses shorter calculation time compared with no pre-search.Conclusions: The method can reduce the remaining spectra and speed up the identification of compounds.

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U2 - 10.1093/jaoacint/qsac026

DO - 10.1093/jaoacint/qsac026

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JO - Journal of AOAC International

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ER -

Mass-to-Charge Ratio Set Matching: A Novel and Efficient Compound Identification Method

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