Rapid identification model based on decision tree algorithm coupling with 1 H NMR and feature analysis by UHPLC-QTOFMS spectrometry for sandalwood
Sandalwood is one of the most valuable woods in the world. However, today's counterfeits are widespread, it is difficult to distinguish authenticity. In this paper, similar genus (Dalbergia and Pterocarpus) and confused species (Gluta sp.) of sandalwood were quickly and efficiently identified....
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Veröffentlicht in: | Journal of chromatography. B, Analytical technologies in the biomedical and life sciences Analytical technologies in the biomedical and life sciences, 2020-12, Vol.1161, p.122449 |
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container_title | Journal of chromatography. B, Analytical technologies in the biomedical and life sciences |
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creator | Tan, Youzhen Chen, Biying Ren, Cui Guo, Mingxin Wang, Juanxia Shi, Kexing Wu, Xia Feng, Yifan |
description | Sandalwood is one of the most valuable woods in the world. However, today's counterfeits are widespread, it is difficult to distinguish authenticity. In this paper, similar genus (Dalbergia and Pterocarpus) and confused species (Gluta sp.) of sandalwood were quickly and efficiently identified. Rapid identification model based on
H NMR and decision tree (DT) algorithm was firstly developed for the identification of sandalwood, and the accuracy was improved by introducing the AdaBoost algorithm. The accuracy of the final model was above 95%. And the feature components between different species of sandalwood were further explored using UHPLC-QTOFMS and NMR spectrometry. The results showed that 183 compounds were identified, among which 99 were known components, 84 were unknown components. The
H NMR and
C NMR signals of 505 samples were assigned, among them, 14 compounds were attributed, characteristic chemical shift intervals with great differences in the model were analysed. Furthermore, the fragmentation pattern of different compounds from sandalwood, in both positive and negative ion ESI modes, was summarized. The results showed a potential and rapid tool based on DT, NMR spectroscopy and UHPLC-QTOFMS, which had performed great potential for rapid identification and feature analysis of sandalwood. |
doi_str_mv | 10.1016/j.jchromb.2020.122449 |
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H NMR and decision tree (DT) algorithm was firstly developed for the identification of sandalwood, and the accuracy was improved by introducing the AdaBoost algorithm. The accuracy of the final model was above 95%. And the feature components between different species of sandalwood were further explored using UHPLC-QTOFMS and NMR spectrometry. The results showed that 183 compounds were identified, among which 99 were known components, 84 were unknown components. The
H NMR and
C NMR signals of 505 samples were assigned, among them, 14 compounds were attributed, characteristic chemical shift intervals with great differences in the model were analysed. Furthermore, the fragmentation pattern of different compounds from sandalwood, in both positive and negative ion ESI modes, was summarized. The results showed a potential and rapid tool based on DT, NMR spectroscopy and UHPLC-QTOFMS, which had performed great potential for rapid identification and feature analysis of sandalwood.</description><identifier>EISSN: 1873-376X</identifier><identifier>DOI: 10.1016/j.jchromb.2020.122449</identifier><identifier>PMID: 33246279</identifier><language>eng</language><publisher>Netherlands</publisher><subject>Algorithms ; Chromatography, High Pressure Liquid - methods ; Decision Trees ; Flavonoids - analysis ; Flavonoids - chemistry ; Glycosides - analysis ; Glycosides - chemistry ; Magnetic Resonance Spectroscopy - methods ; Mass Spectrometry - methods ; Santalum - chemistry</subject><ispartof>Journal of chromatography. B, Analytical technologies in the biomedical and life sciences, 2020-12, Vol.1161, p.122449</ispartof><rights>Copyright © 2020 Elsevier B.V. All rights reserved.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27903,27904</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/33246279$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Tan, Youzhen</creatorcontrib><creatorcontrib>Chen, Biying</creatorcontrib><creatorcontrib>Ren, Cui</creatorcontrib><creatorcontrib>Guo, Mingxin</creatorcontrib><creatorcontrib>Wang, Juanxia</creatorcontrib><creatorcontrib>Shi, Kexing</creatorcontrib><creatorcontrib>Wu, Xia</creatorcontrib><creatorcontrib>Feng, Yifan</creatorcontrib><title>Rapid identification model based on decision tree algorithm coupling with 1 H NMR and feature analysis by UHPLC-QTOFMS spectrometry for sandalwood</title><title>Journal of chromatography. B, Analytical technologies in the biomedical and life sciences</title><addtitle>J Chromatogr B Analyt Technol Biomed Life Sci</addtitle><description>Sandalwood is one of the most valuable woods in the world. However, today's counterfeits are widespread, it is difficult to distinguish authenticity. In this paper, similar genus (Dalbergia and Pterocarpus) and confused species (Gluta sp.) of sandalwood were quickly and efficiently identified. Rapid identification model based on
H NMR and decision tree (DT) algorithm was firstly developed for the identification of sandalwood, and the accuracy was improved by introducing the AdaBoost algorithm. The accuracy of the final model was above 95%. And the feature components between different species of sandalwood were further explored using UHPLC-QTOFMS and NMR spectrometry. The results showed that 183 compounds were identified, among which 99 were known components, 84 were unknown components. The
H NMR and
C NMR signals of 505 samples were assigned, among them, 14 compounds were attributed, characteristic chemical shift intervals with great differences in the model were analysed. Furthermore, the fragmentation pattern of different compounds from sandalwood, in both positive and negative ion ESI modes, was summarized. The results showed a potential and rapid tool based on DT, NMR spectroscopy and UHPLC-QTOFMS, which had performed great potential for rapid identification and feature analysis of sandalwood.</description><subject>Algorithms</subject><subject>Chromatography, High Pressure Liquid - methods</subject><subject>Decision Trees</subject><subject>Flavonoids - analysis</subject><subject>Flavonoids - chemistry</subject><subject>Glycosides - analysis</subject><subject>Glycosides - chemistry</subject><subject>Magnetic Resonance Spectroscopy - methods</subject><subject>Mass Spectrometry - methods</subject><subject>Santalum - chemistry</subject><issn>1873-376X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqFj8lqwzAYhEWhNOnyCC3_C9jVYuzmHBp8aLpkgd6CbP1OZGTLSDLBr9Enrgrtuadhhm9ghpB7RlNGWf7Ypm19crarUk55zDjPssUFmbOnQiSiyD9n5Nr7llJW0EJckZkQPMt5sZiTr40ctAKtsA-60bUM2vbQWYUGKulRQbQKa-1_8uAQQZqjdTqcOqjtOBjdH-EcLTAo4XW9AdkraFCG0UW2l2by2kM1wb58f1kmH7u31XoLfsA6xMkY3ASNdeBjTZqzteqWXDbSeLz71RvysHreLctkGKsO1WFwupNuOvydEP8C3xQoW2U</recordid><startdate>20201215</startdate><enddate>20201215</enddate><creator>Tan, Youzhen</creator><creator>Chen, Biying</creator><creator>Ren, Cui</creator><creator>Guo, Mingxin</creator><creator>Wang, Juanxia</creator><creator>Shi, Kexing</creator><creator>Wu, Xia</creator><creator>Feng, Yifan</creator><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope></search><sort><creationdate>20201215</creationdate><title>Rapid identification model based on decision tree algorithm coupling with 1 H NMR and feature analysis by UHPLC-QTOFMS spectrometry for sandalwood</title><author>Tan, Youzhen ; Chen, Biying ; Ren, Cui ; Guo, Mingxin ; Wang, Juanxia ; Shi, Kexing ; Wu, Xia ; Feng, Yifan</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-pubmed_primary_332462793</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Algorithms</topic><topic>Chromatography, High Pressure Liquid - methods</topic><topic>Decision Trees</topic><topic>Flavonoids - analysis</topic><topic>Flavonoids - chemistry</topic><topic>Glycosides - analysis</topic><topic>Glycosides - chemistry</topic><topic>Magnetic Resonance Spectroscopy - methods</topic><topic>Mass Spectrometry - methods</topic><topic>Santalum - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Tan, Youzhen</creatorcontrib><creatorcontrib>Chen, Biying</creatorcontrib><creatorcontrib>Ren, Cui</creatorcontrib><creatorcontrib>Guo, Mingxin</creatorcontrib><creatorcontrib>Wang, Juanxia</creatorcontrib><creatorcontrib>Shi, Kexing</creatorcontrib><creatorcontrib>Wu, Xia</creatorcontrib><creatorcontrib>Feng, Yifan</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><jtitle>Journal of chromatography. B, Analytical technologies in the biomedical and life sciences</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Tan, Youzhen</au><au>Chen, Biying</au><au>Ren, Cui</au><au>Guo, Mingxin</au><au>Wang, Juanxia</au><au>Shi, Kexing</au><au>Wu, Xia</au><au>Feng, Yifan</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Rapid identification model based on decision tree algorithm coupling with 1 H NMR and feature analysis by UHPLC-QTOFMS spectrometry for sandalwood</atitle><jtitle>Journal of chromatography. B, Analytical technologies in the biomedical and life sciences</jtitle><addtitle>J Chromatogr B Analyt Technol Biomed Life Sci</addtitle><date>2020-12-15</date><risdate>2020</risdate><volume>1161</volume><spage>122449</spage><pages>122449-</pages><eissn>1873-376X</eissn><abstract>Sandalwood is one of the most valuable woods in the world. However, today's counterfeits are widespread, it is difficult to distinguish authenticity. In this paper, similar genus (Dalbergia and Pterocarpus) and confused species (Gluta sp.) of sandalwood were quickly and efficiently identified. Rapid identification model based on
H NMR and decision tree (DT) algorithm was firstly developed for the identification of sandalwood, and the accuracy was improved by introducing the AdaBoost algorithm. The accuracy of the final model was above 95%. And the feature components between different species of sandalwood were further explored using UHPLC-QTOFMS and NMR spectrometry. The results showed that 183 compounds were identified, among which 99 were known components, 84 were unknown components. The
H NMR and
C NMR signals of 505 samples were assigned, among them, 14 compounds were attributed, characteristic chemical shift intervals with great differences in the model were analysed. Furthermore, the fragmentation pattern of different compounds from sandalwood, in both positive and negative ion ESI modes, was summarized. The results showed a potential and rapid tool based on DT, NMR spectroscopy and UHPLC-QTOFMS, which had performed great potential for rapid identification and feature analysis of sandalwood.</abstract><cop>Netherlands</cop><pmid>33246279</pmid><doi>10.1016/j.jchromb.2020.122449</doi></addata></record> |
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subjects | Algorithms Chromatography, High Pressure Liquid - methods Decision Trees Flavonoids - analysis Flavonoids - chemistry Glycosides - analysis Glycosides - chemistry Magnetic Resonance Spectroscopy - methods Mass Spectrometry - methods Santalum - chemistry |
title | Rapid identification model based on decision tree algorithm coupling with 1 H NMR and feature analysis by UHPLC-QTOFMS spectrometry for sandalwood |
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