Linking MS1 and MS2 signals in positive and negative modes of LC-HRMS in untargeted metabolomics using the ROIMCR approach
Data-independent acquisition (DIA) mode in liquid chromatography (LC) high-resolution mass spectrometry (HRMS) has emerged as a powerful strategy in untargeted metabolomics for detecting a broad range of metabolites. However, the use of this approach also represents a challenge in the analysis of th...
Gespeichert in:
| Veröffentlicht in: | Analytical and bioanalytical chemistry 2023-10, Vol.415 (25), p.6213-6225 |
|---|---|
| Hauptverfasser: | , , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 6225 |
|---|---|
| container_issue | 25 |
| container_start_page | 6213 |
| container_title | Analytical and bioanalytical chemistry |
| container_volume | 415 |
| creator | Yamamoto, Flávia Yoshie Pérez-López, Carlos Lopez-Antia, Ana Lacorte, Silvia de Souza Abessa, Denis Moledo Tauler, Romà |
| description | Data-independent acquisition (DIA) mode in liquid chromatography (LC) high-resolution mass spectrometry (HRMS) has emerged as a powerful strategy in untargeted metabolomics for detecting a broad range of metabolites. However, the use of this approach also represents a challenge in the analysis of the large datasets generated. The regions of interest (ROI) multivariate curve resolution (MCR) approach can help in the identification and characterization of unknown metabolites in their mixtures by linking their MS1 and MS2 DIA spectral signals. In this study, it is proposed for the first time the analysis of MS1 and MS2 DIA signals in positive and negative electrospray ionization modes simultaneously to increase the coverage of possible metabolites present in biological systems. In this work, this approach has been tested for the detection and identification of the amino acids present in a standard mixture solution and in fish embryo samples. The ROIMCR analysis allowed for the identification of all amino acids present in the analyzed mixtures in both positive and negative modes. The methodology allowed for the direct linking and correspondence between the MS signals in their different acquisition modes. Overall, this approach confirmed the advantages and possibilities of performing the proposed ROIMCR simultaneous analysis of mass spectrometry signals in their differing acquisition modes in untargeted metabolomics studies.
Graphical Abstract |
| doi_str_mv | 10.1007/s00216-023-04893-3 |
| format | Article |
| fullrecord | <record><control><sourceid>gale_pubme</sourceid><recordid>TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_10558381</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><galeid>A768047911</galeid><sourcerecordid>A768047911</sourcerecordid><originalsourceid>FETCH-LOGICAL-c519t-78b809e5c17c0e625f837b2ebe8dce0386d4ea64debdbdc90467c3f028f27ab3</originalsourceid><addsrcrecordid>eNp9Ustu1DAUjRCIlsIPsLLEhk2KH_EjK1SNCq00o0rT7i3Hucm4JPZgJ5Xg63FmqlZFCHlxbd_zsK9OUXwk-JxgLL8kjCkRJaasxJWqWcleFadEEFVSwfHrp31FT4p3Kd1jTLgi4m1xwiRXkhF6WvxeO__D-R5tbgkyvs2VouR6b4aEnEf7kNzkHuDQ89Cbw2EMLSQUOrRelVfbze2CnP1kYg8TtGiEyTRhCKOzCc1pkZ92gLY315vVFpn9PgZjd--LN112gQ-P9ay4-3Z5t7oq1zffr1cX69JyUk-lVI3CNXBLpMUgKO8Ukw2FBlRrATMl2gqMqFpo2qa1Na6EtKzDVHVUmoadFV-Psvu5GSFT_BTNoPfRjSb-0sE4_bLj3U734UETzLliimSFz48KMfycIU16dMnCMBgPYU6aKk4FrWupMvTTX9D7MMdlmBklmWCikvwZ1ZsBtPNdyMZ2EdUXUihcyZostuf_QOXVQh5s8NC5fP-CQI8EG0NKEbqnTxKsl8ToY2J0Tow-JEazTGJHUspg30N8fvF_WH8AAW7A_Q</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2873636475</pqid></control><display><type>article</type><title>Linking MS1 and MS2 signals in positive and negative modes of LC-HRMS in untargeted metabolomics using the ROIMCR approach</title><source>Springer Nature - Complete Springer Journals</source><creator>Yamamoto, Flávia Yoshie ; Pérez-López, Carlos ; Lopez-Antia, Ana ; Lacorte, Silvia ; de Souza Abessa, Denis Moledo ; Tauler, Romà</creator><creatorcontrib>Yamamoto, Flávia Yoshie ; Pérez-López, Carlos ; Lopez-Antia, Ana ; Lacorte, Silvia ; de Souza Abessa, Denis Moledo ; Tauler, Romà</creatorcontrib><description>Data-independent acquisition (DIA) mode in liquid chromatography (LC) high-resolution mass spectrometry (HRMS) has emerged as a powerful strategy in untargeted metabolomics for detecting a broad range of metabolites. However, the use of this approach also represents a challenge in the analysis of the large datasets generated. The regions of interest (ROI) multivariate curve resolution (MCR) approach can help in the identification and characterization of unknown metabolites in their mixtures by linking their MS1 and MS2 DIA spectral signals. In this study, it is proposed for the first time the analysis of MS1 and MS2 DIA signals in positive and negative electrospray ionization modes simultaneously to increase the coverage of possible metabolites present in biological systems. In this work, this approach has been tested for the detection and identification of the amino acids present in a standard mixture solution and in fish embryo samples. The ROIMCR analysis allowed for the identification of all amino acids present in the analyzed mixtures in both positive and negative modes. The methodology allowed for the direct linking and correspondence between the MS signals in their different acquisition modes. Overall, this approach confirmed the advantages and possibilities of performing the proposed ROIMCR simultaneous analysis of mass spectrometry signals in their differing acquisition modes in untargeted metabolomics studies.
Graphical Abstract</description><identifier>ISSN: 1618-2642</identifier><identifier>EISSN: 1618-2650</identifier><identifier>DOI: 10.1007/s00216-023-04893-3</identifier><identifier>PMID: 37587312</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Amino acids ; Analysis ; Analytical Chemistry ; Biochemistry ; Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Food Science ; Ionization ; Ions ; Laboratory Medicine ; Liquid chromatography ; Mass spectrometry ; Mass spectroscopy ; Metabolites ; Metabolomics ; Methods ; Mixtures ; Monitoring/Environmental Analysis ; Research Paper ; Scientific imaging</subject><ispartof>Analytical and bioanalytical chemistry, 2023-10, Vol.415 (25), p.6213-6225</ispartof><rights>The Author(s) 2023</rights><rights>COPYRIGHT 2023 Springer</rights><rights>The Author(s) 2023. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c519t-78b809e5c17c0e625f837b2ebe8dce0386d4ea64debdbdc90467c3f028f27ab3</citedby><cites>FETCH-LOGICAL-c519t-78b809e5c17c0e625f837b2ebe8dce0386d4ea64debdbdc90467c3f028f27ab3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00216-023-04893-3$$EPDF$$P50$$Gspringer$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00216-023-04893-3$$EHTML$$P50$$Gspringer$$Hfree_for_read</linktohtml><link.rule.ids>230,314,778,782,883,27911,27912,41475,42544,51306</link.rule.ids></links><search><creatorcontrib>Yamamoto, Flávia Yoshie</creatorcontrib><creatorcontrib>Pérez-López, Carlos</creatorcontrib><creatorcontrib>Lopez-Antia, Ana</creatorcontrib><creatorcontrib>Lacorte, Silvia</creatorcontrib><creatorcontrib>de Souza Abessa, Denis Moledo</creatorcontrib><creatorcontrib>Tauler, Romà</creatorcontrib><title>Linking MS1 and MS2 signals in positive and negative modes of LC-HRMS in untargeted metabolomics using the ROIMCR approach</title><title>Analytical and bioanalytical chemistry</title><addtitle>Anal Bioanal Chem</addtitle><description>Data-independent acquisition (DIA) mode in liquid chromatography (LC) high-resolution mass spectrometry (HRMS) has emerged as a powerful strategy in untargeted metabolomics for detecting a broad range of metabolites. However, the use of this approach also represents a challenge in the analysis of the large datasets generated. The regions of interest (ROI) multivariate curve resolution (MCR) approach can help in the identification and characterization of unknown metabolites in their mixtures by linking their MS1 and MS2 DIA spectral signals. In this study, it is proposed for the first time the analysis of MS1 and MS2 DIA signals in positive and negative electrospray ionization modes simultaneously to increase the coverage of possible metabolites present in biological systems. In this work, this approach has been tested for the detection and identification of the amino acids present in a standard mixture solution and in fish embryo samples. The ROIMCR analysis allowed for the identification of all amino acids present in the analyzed mixtures in both positive and negative modes. The methodology allowed for the direct linking and correspondence between the MS signals in their different acquisition modes. Overall, this approach confirmed the advantages and possibilities of performing the proposed ROIMCR simultaneous analysis of mass spectrometry signals in their differing acquisition modes in untargeted metabolomics studies.
Graphical Abstract</description><subject>Amino acids</subject><subject>Analysis</subject><subject>Analytical Chemistry</subject><subject>Biochemistry</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Food Science</subject><subject>Ionization</subject><subject>Ions</subject><subject>Laboratory Medicine</subject><subject>Liquid chromatography</subject><subject>Mass spectrometry</subject><subject>Mass spectroscopy</subject><subject>Metabolites</subject><subject>Metabolomics</subject><subject>Methods</subject><subject>Mixtures</subject><subject>Monitoring/Environmental Analysis</subject><subject>Research Paper</subject><subject>Scientific imaging</subject><issn>1618-2642</issn><issn>1618-2650</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><sourceid>C6C</sourceid><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><sourceid>GNUQQ</sourceid><recordid>eNp9Ustu1DAUjRCIlsIPsLLEhk2KH_EjK1SNCq00o0rT7i3Hucm4JPZgJ5Xg63FmqlZFCHlxbd_zsK9OUXwk-JxgLL8kjCkRJaasxJWqWcleFadEEFVSwfHrp31FT4p3Kd1jTLgi4m1xwiRXkhF6WvxeO__D-R5tbgkyvs2VouR6b4aEnEf7kNzkHuDQ89Cbw2EMLSQUOrRelVfbze2CnP1kYg8TtGiEyTRhCKOzCc1pkZ92gLY315vVFpn9PgZjd--LN112gQ-P9ay4-3Z5t7oq1zffr1cX69JyUk-lVI3CNXBLpMUgKO8Ukw2FBlRrATMl2gqMqFpo2qa1Na6EtKzDVHVUmoadFV-Psvu5GSFT_BTNoPfRjSb-0sE4_bLj3U734UETzLliimSFz48KMfycIU16dMnCMBgPYU6aKk4FrWupMvTTX9D7MMdlmBklmWCikvwZ1ZsBtPNdyMZ2EdUXUihcyZostuf_QOXVQh5s8NC5fP-CQI8EG0NKEbqnTxKsl8ToY2J0Tow-JEazTGJHUspg30N8fvF_WH8AAW7A_Q</recordid><startdate>20231001</startdate><enddate>20231001</enddate><creator>Yamamoto, Flávia Yoshie</creator><creator>Pérez-López, Carlos</creator><creator>Lopez-Antia, Ana</creator><creator>Lacorte, Silvia</creator><creator>de Souza Abessa, Denis Moledo</creator><creator>Tauler, Romà</creator><general>Springer Berlin Heidelberg</general><general>Springer</general><general>Springer Nature B.V</general><scope>C6C</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7QF</scope><scope>7QO</scope><scope>7QQ</scope><scope>7SC</scope><scope>7SE</scope><scope>7SP</scope><scope>7SR</scope><scope>7TA</scope><scope>7TB</scope><scope>7U5</scope><scope>7U7</scope><scope>7X7</scope><scope>7XB</scope><scope>88E</scope><scope>8BQ</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>8FH</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AEUYN</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BBNVY</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>BHPHI</scope><scope>C1K</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>F28</scope><scope>FR3</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>GNUQQ</scope><scope>H8D</scope><scope>H8G</scope><scope>HCIFZ</scope><scope>JG9</scope><scope>JQ2</scope><scope>K9.</scope><scope>KB.</scope><scope>KR7</scope><scope>L7M</scope><scope>LK8</scope><scope>L~C</scope><scope>L~D</scope><scope>M0S</scope><scope>M1P</scope><scope>M7P</scope><scope>P64</scope><scope>PDBOC</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>7X8</scope><scope>5PM</scope></search><sort><creationdate>20231001</creationdate><title>Linking MS1 and MS2 signals in positive and negative modes of LC-HRMS in untargeted metabolomics using the ROIMCR approach</title><author>Yamamoto, Flávia Yoshie ; Pérez-López, Carlos ; Lopez-Antia, Ana ; Lacorte, Silvia ; de Souza Abessa, Denis Moledo ; Tauler, Romà</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c519t-78b809e5c17c0e625f837b2ebe8dce0386d4ea64debdbdc90467c3f028f27ab3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Amino acids</topic><topic>Analysis</topic><topic>Analytical Chemistry</topic><topic>Biochemistry</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Food Science</topic><topic>Ionization</topic><topic>Ions</topic><topic>Laboratory Medicine</topic><topic>Liquid chromatography</topic><topic>Mass spectrometry</topic><topic>Mass spectroscopy</topic><topic>Metabolites</topic><topic>Metabolomics</topic><topic>Methods</topic><topic>Mixtures</topic><topic>Monitoring/Environmental Analysis</topic><topic>Research Paper</topic><topic>Scientific imaging</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Yamamoto, Flávia Yoshie</creatorcontrib><creatorcontrib>Pérez-López, Carlos</creatorcontrib><creatorcontrib>Lopez-Antia, Ana</creatorcontrib><creatorcontrib>Lacorte, Silvia</creatorcontrib><creatorcontrib>de Souza Abessa, Denis Moledo</creatorcontrib><creatorcontrib>Tauler, Romà</creatorcontrib><collection>Springer Nature OA Free Journals</collection><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>Aluminium Industry Abstracts</collection><collection>Biotechnology Research Abstracts</collection><collection>Ceramic Abstracts</collection><collection>Computer and Information Systems Abstracts</collection><collection>Corrosion Abstracts</collection><collection>Electronics & Communications Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Materials Business File</collection><collection>Mechanical & Transportation Engineering Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Toxicology Abstracts</collection><collection>Health & Medical Collection</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>Medical Database (Alumni Edition)</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>ProQuest Natural Science Collection</collection><collection>Hospital Premium Collection</collection><collection>Hospital Premium Collection (Alumni Edition)</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest One Sustainability</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>Biological Science Collection</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>Natural Science Collection</collection><collection>Environmental Sciences and Pollution Management</collection><collection>ProQuest One Community College</collection><collection>ProQuest Materials Science Collection</collection><collection>ProQuest Central Korea</collection><collection>ANTE: Abstracts in New Technology & Engineering</collection><collection>Engineering Research Database</collection><collection>Health Research Premium Collection</collection><collection>Health Research Premium Collection (Alumni)</collection><collection>ProQuest Central Student</collection><collection>Aerospace Database</collection><collection>Copper Technical Reference Library</collection><collection>SciTech Premium Collection</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>Materials Science Database</collection><collection>Civil Engineering Abstracts</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>ProQuest Biological Science Collection</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><collection>Health & Medical Collection (Alumni Edition)</collection><collection>Medical Database</collection><collection>Biological Science Database</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>Materials Science Collection</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Analytical and bioanalytical chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Yamamoto, Flávia Yoshie</au><au>Pérez-López, Carlos</au><au>Lopez-Antia, Ana</au><au>Lacorte, Silvia</au><au>de Souza Abessa, Denis Moledo</au><au>Tauler, Romà</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Linking MS1 and MS2 signals in positive and negative modes of LC-HRMS in untargeted metabolomics using the ROIMCR approach</atitle><jtitle>Analytical and bioanalytical chemistry</jtitle><stitle>Anal Bioanal Chem</stitle><date>2023-10-01</date><risdate>2023</risdate><volume>415</volume><issue>25</issue><spage>6213</spage><epage>6225</epage><pages>6213-6225</pages><issn>1618-2642</issn><eissn>1618-2650</eissn><abstract>Data-independent acquisition (DIA) mode in liquid chromatography (LC) high-resolution mass spectrometry (HRMS) has emerged as a powerful strategy in untargeted metabolomics for detecting a broad range of metabolites. However, the use of this approach also represents a challenge in the analysis of the large datasets generated. The regions of interest (ROI) multivariate curve resolution (MCR) approach can help in the identification and characterization of unknown metabolites in their mixtures by linking their MS1 and MS2 DIA spectral signals. In this study, it is proposed for the first time the analysis of MS1 and MS2 DIA signals in positive and negative electrospray ionization modes simultaneously to increase the coverage of possible metabolites present in biological systems. In this work, this approach has been tested for the detection and identification of the amino acids present in a standard mixture solution and in fish embryo samples. The ROIMCR analysis allowed for the identification of all amino acids present in the analyzed mixtures in both positive and negative modes. The methodology allowed for the direct linking and correspondence between the MS signals in their different acquisition modes. Overall, this approach confirmed the advantages and possibilities of performing the proposed ROIMCR simultaneous analysis of mass spectrometry signals in their differing acquisition modes in untargeted metabolomics studies.
Graphical Abstract</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>37587312</pmid><doi>10.1007/s00216-023-04893-3</doi><tpages>13</tpages><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1618-2642 |
| ispartof | Analytical and bioanalytical chemistry, 2023-10, Vol.415 (25), p.6213-6225 |
| issn | 1618-2642 1618-2650 |
| language | eng |
| recordid | cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_10558381 |
| source | Springer Nature - Complete Springer Journals |
| subjects | Amino acids Analysis Analytical Chemistry Biochemistry Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Food Science Ionization Ions Laboratory Medicine Liquid chromatography Mass spectrometry Mass spectroscopy Metabolites Metabolomics Methods Mixtures Monitoring/Environmental Analysis Research Paper Scientific imaging |
| title | Linking MS1 and MS2 signals in positive and negative modes of LC-HRMS in untargeted metabolomics using the ROIMCR approach |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-16T00%3A54%3A46IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-gale_pubme&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Linking%20MS1%20and%20MS2%20signals%20in%20positive%20and%20negative%20modes%20of%20LC-HRMS%20in%20untargeted%20metabolomics%20using%20the%20ROIMCR%20approach&rft.jtitle=Analytical%20and%20bioanalytical%20chemistry&rft.au=Yamamoto,%20Fl%C3%A1via%20Yoshie&rft.date=2023-10-01&rft.volume=415&rft.issue=25&rft.spage=6213&rft.epage=6225&rft.pages=6213-6225&rft.issn=1618-2642&rft.eissn=1618-2650&rft_id=info:doi/10.1007/s00216-023-04893-3&rft_dat=%3Cgale_pubme%3EA768047911%3C/gale_pubme%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2873636475&rft_id=info:pmid/37587312&rft_galeid=A768047911&rfr_iscdi=true |