Integrated strategy facilitates rapid in-depth chemome characterization of traditional Chinese medicine prescriptions: Shengbai oral liquid as a case
Chemome characterization is the prerequisite for either therapeutic mechanism clarification or quality control of traditional Chinese medicine prescriptions (TCMPs). Liquid chromatography-mass spectrometry/mass spectrometry (LC-MS/MS) currently serves as the most popular analytical tool; however, ch...
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Veröffentlicht in: | Journal of separation science 2023-10, Vol.46 (19), p.e2300350-e2300350 |
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creator | Zhang, Min Wang, Qian Li, Xiaoyun Zhao, Wenhui Hu, Kaiyong Huang, Qian Song, Yuelin Shao, Rong |
description | Chemome characterization is the prerequisite for either therapeutic mechanism clarification or quality control of traditional Chinese medicine prescriptions (TCMPs). Liquid chromatography-mass spectrometry/mass spectrometry (LC-MS/MS) currently serves as the most popular analytical tool; however, chemome characterization is still challenged by MS/MS spectral acquisition and post-acquisition data processing. Here, an integrated strategy was proposed for in-depth chemome clarification of Shengbai oral liquid (SBOL). Gas phase ion fractionation with staggered mass ranges was demonstrated to be the superior acquisition method regarding MS
spectrum coverage in this study, and narrower mass range further advanced coverage. To facilitate information extraction, all ingredient materials were measured in parallel to form an in-house library, where each MS
-MS
item generated a square mass-to-charge ratio (m/z) frame to capture the tagged identity and each chemical family produced a pentagon frame for mass defect features to accomplish chemical analogs-targeted quasi-molecular ion extraction. Square m/z frame imprinting captured 355 identities, while mass defect frames extracted 275 compounds. Attributing to comprehensive MS
spectrum acquisition and efficient data processing, 355 components were captured and tentatively identified, resulting in a clarified chemical composition for SBOL. Therefore, the proposed strategy should be meaningful for the chemome characterization of TCMPs. |
doi_str_mv | 10.1002/jssc.202300350 |
format | Article |
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spectrum coverage in this study, and narrower mass range further advanced coverage. To facilitate information extraction, all ingredient materials were measured in parallel to form an in-house library, where each MS
-MS
item generated a square mass-to-charge ratio (m/z) frame to capture the tagged identity and each chemical family produced a pentagon frame for mass defect features to accomplish chemical analogs-targeted quasi-molecular ion extraction. Square m/z frame imprinting captured 355 identities, while mass defect frames extracted 275 compounds. Attributing to comprehensive MS
spectrum acquisition and efficient data processing, 355 components were captured and tentatively identified, resulting in a clarified chemical composition for SBOL. Therefore, the proposed strategy should be meaningful for the chemome characterization of TCMPs.</description><identifier>ISSN: 1615-9306</identifier><identifier>EISSN: 1615-9314</identifier><identifier>DOI: 10.1002/jssc.202300350</identifier><identifier>PMID: 37525339</identifier><language>eng</language><publisher>Germany: Wiley Subscription Services, Inc</publisher><subject>Analytical chemistry ; Chemical composition ; Chinese medicine ; Data processing ; Defects ; Fractionation ; Information retrieval ; Ion extraction ; Liquid chromatography ; Mass spectrometry ; Molecular ions ; Quality control ; Scientific imaging ; Traditional Chinese medicine ; Vapor phases</subject><ispartof>Journal of separation science, 2023-10, Vol.46 (19), p.e2300350-e2300350</ispartof><rights>2023 Wiley-VCH GmbH.</rights><rights>2023 Wiley‐VCH GmbH.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c278t-10273f1311978d3f1233e3c61a4484d576256d8a2f88e5c97f59bee7fd9667343</cites><orcidid>0000-0001-9431-6257</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/37525339$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Zhang, Min</creatorcontrib><creatorcontrib>Wang, Qian</creatorcontrib><creatorcontrib>Li, Xiaoyun</creatorcontrib><creatorcontrib>Zhao, Wenhui</creatorcontrib><creatorcontrib>Hu, Kaiyong</creatorcontrib><creatorcontrib>Huang, Qian</creatorcontrib><creatorcontrib>Song, Yuelin</creatorcontrib><creatorcontrib>Shao, Rong</creatorcontrib><title>Integrated strategy facilitates rapid in-depth chemome characterization of traditional Chinese medicine prescriptions: Shengbai oral liquid as a case</title><title>Journal of separation science</title><addtitle>J Sep Sci</addtitle><description>Chemome characterization is the prerequisite for either therapeutic mechanism clarification or quality control of traditional Chinese medicine prescriptions (TCMPs). Liquid chromatography-mass spectrometry/mass spectrometry (LC-MS/MS) currently serves as the most popular analytical tool; however, chemome characterization is still challenged by MS/MS spectral acquisition and post-acquisition data processing. Here, an integrated strategy was proposed for in-depth chemome clarification of Shengbai oral liquid (SBOL). Gas phase ion fractionation with staggered mass ranges was demonstrated to be the superior acquisition method regarding MS
spectrum coverage in this study, and narrower mass range further advanced coverage. To facilitate information extraction, all ingredient materials were measured in parallel to form an in-house library, where each MS
-MS
item generated a square mass-to-charge ratio (m/z) frame to capture the tagged identity and each chemical family produced a pentagon frame for mass defect features to accomplish chemical analogs-targeted quasi-molecular ion extraction. Square m/z frame imprinting captured 355 identities, while mass defect frames extracted 275 compounds. Attributing to comprehensive MS
spectrum acquisition and efficient data processing, 355 components were captured and tentatively identified, resulting in a clarified chemical composition for SBOL. Therefore, the proposed strategy should be meaningful for the chemome characterization of TCMPs.</description><subject>Analytical chemistry</subject><subject>Chemical composition</subject><subject>Chinese medicine</subject><subject>Data processing</subject><subject>Defects</subject><subject>Fractionation</subject><subject>Information retrieval</subject><subject>Ion extraction</subject><subject>Liquid chromatography</subject><subject>Mass spectrometry</subject><subject>Molecular ions</subject><subject>Quality control</subject><subject>Scientific imaging</subject><subject>Traditional Chinese medicine</subject><subject>Vapor phases</subject><issn>1615-9306</issn><issn>1615-9314</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNpdkTlv3DAQhYkgga-4TRkQSONGax4SSbkzFr4AAy6S1AKXHO1yocscqrD_h_9vKNjZwtV7A37zCPIR8oOzFWdMXO4R3UowIRmTFftCTrjiVVFLXn49eKaOySninjGuTc2OyLHUlaikrE_I28OQYBttAk8xLbp9oa11oQspD0ijnYKnYSg8TGlH3Q76sYesNlqXIIZXm8I40LGled2HZbAdXe_CAAi0Bx9ctnSKgC6GaTnHK_p7B8N2YwMdY6a78DznWyxSS51F-E6-tbZDOP_QM_L39ubP-r54fLp7WF8_Fk5okwrOhJYtl5zX2vjshJQgneK2LE3pK61EpbyxojUGKlfrtqo3ALr1tVJalvKMXLznTnF8ngFT0wd00HV2gHHGRpiyVLoWwmT01yd0P84xP3WhtFRSMLUErt4pF0fECG0zxdDb-NJw1iyFNUthzaGwvPDzI3be5L864P8bkv8A9juTIA</recordid><startdate>20231001</startdate><enddate>20231001</enddate><creator>Zhang, Min</creator><creator>Wang, Qian</creator><creator>Li, Xiaoyun</creator><creator>Zhao, Wenhui</creator><creator>Hu, Kaiyong</creator><creator>Huang, Qian</creator><creator>Song, Yuelin</creator><creator>Shao, Rong</creator><general>Wiley Subscription Services, Inc</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0001-9431-6257</orcidid></search><sort><creationdate>20231001</creationdate><title>Integrated strategy facilitates rapid in-depth chemome characterization of traditional Chinese medicine prescriptions: Shengbai oral liquid as a case</title><author>Zhang, Min ; Wang, Qian ; Li, Xiaoyun ; Zhao, Wenhui ; Hu, Kaiyong ; Huang, Qian ; Song, Yuelin ; Shao, Rong</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c278t-10273f1311978d3f1233e3c61a4484d576256d8a2f88e5c97f59bee7fd9667343</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Analytical chemistry</topic><topic>Chemical composition</topic><topic>Chinese medicine</topic><topic>Data processing</topic><topic>Defects</topic><topic>Fractionation</topic><topic>Information retrieval</topic><topic>Ion extraction</topic><topic>Liquid chromatography</topic><topic>Mass spectrometry</topic><topic>Molecular ions</topic><topic>Quality control</topic><topic>Scientific imaging</topic><topic>Traditional Chinese medicine</topic><topic>Vapor phases</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zhang, Min</creatorcontrib><creatorcontrib>Wang, Qian</creatorcontrib><creatorcontrib>Li, Xiaoyun</creatorcontrib><creatorcontrib>Zhao, Wenhui</creatorcontrib><creatorcontrib>Hu, Kaiyong</creatorcontrib><creatorcontrib>Huang, Qian</creatorcontrib><creatorcontrib>Song, Yuelin</creatorcontrib><creatorcontrib>Shao, Rong</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of separation science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhang, Min</au><au>Wang, Qian</au><au>Li, Xiaoyun</au><au>Zhao, Wenhui</au><au>Hu, Kaiyong</au><au>Huang, Qian</au><au>Song, Yuelin</au><au>Shao, Rong</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Integrated strategy facilitates rapid in-depth chemome characterization of traditional Chinese medicine prescriptions: Shengbai oral liquid as a case</atitle><jtitle>Journal of separation science</jtitle><addtitle>J Sep Sci</addtitle><date>2023-10-01</date><risdate>2023</risdate><volume>46</volume><issue>19</issue><spage>e2300350</spage><epage>e2300350</epage><pages>e2300350-e2300350</pages><issn>1615-9306</issn><eissn>1615-9314</eissn><abstract>Chemome characterization is the prerequisite for either therapeutic mechanism clarification or quality control of traditional Chinese medicine prescriptions (TCMPs). Liquid chromatography-mass spectrometry/mass spectrometry (LC-MS/MS) currently serves as the most popular analytical tool; however, chemome characterization is still challenged by MS/MS spectral acquisition and post-acquisition data processing. Here, an integrated strategy was proposed for in-depth chemome clarification of Shengbai oral liquid (SBOL). Gas phase ion fractionation with staggered mass ranges was demonstrated to be the superior acquisition method regarding MS
spectrum coverage in this study, and narrower mass range further advanced coverage. To facilitate information extraction, all ingredient materials were measured in parallel to form an in-house library, where each MS
-MS
item generated a square mass-to-charge ratio (m/z) frame to capture the tagged identity and each chemical family produced a pentagon frame for mass defect features to accomplish chemical analogs-targeted quasi-molecular ion extraction. Square m/z frame imprinting captured 355 identities, while mass defect frames extracted 275 compounds. Attributing to comprehensive MS
spectrum acquisition and efficient data processing, 355 components were captured and tentatively identified, resulting in a clarified chemical composition for SBOL. Therefore, the proposed strategy should be meaningful for the chemome characterization of TCMPs.</abstract><cop>Germany</cop><pub>Wiley Subscription Services, Inc</pub><pmid>37525339</pmid><doi>10.1002/jssc.202300350</doi><orcidid>https://orcid.org/0000-0001-9431-6257</orcidid></addata></record> |
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subjects | Analytical chemistry Chemical composition Chinese medicine Data processing Defects Fractionation Information retrieval Ion extraction Liquid chromatography Mass spectrometry Molecular ions Quality control Scientific imaging Traditional Chinese medicine Vapor phases |
title | Integrated strategy facilitates rapid in-depth chemome characterization of traditional Chinese medicine prescriptions: Shengbai oral liquid as a case |
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