Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening

There is an increasing need for comparable and harmonized retention times (tR) in liquid chromatography (LC) among different laboratories, to provide supplementary evidence for the identity of compounds in high-resolution mass spectrometry (HRMS)-based suspect and nontarget screening investigations....

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Detalhes bibliográficos
Autores: Aalizadeh, Reza, Alygizakis, Nikiforos A., Schymanski, Emma L., Krauss, Martin, Schulze, Tobias, Ibáñez, Maria, McEachran, Andrew D., Chao, Alex, Williams, Antony J., Gago-Ferrero, Pablo, Covaci, Adrian, Moschet, Christoph, Young, Thomas M., Hollender, Juliane, Slobodnik, Jaroslav, Thomaidis, Nikolaos S.
Formato: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2021
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/265154
Acesso em linha:http://hdl.handle.net/10261/265154
https://api.elsevier.com/content/abstract/scopus_id/85114038666
Access Level:acceso abierto
Palavra-chave:HRMS
Liquid Chromatographic
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spelling Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget ScreeningAalizadeh, RezaAlygizakis, Nikiforos A.Schymanski, Emma L.Krauss, MartinSchulze, TobiasIbáñez, MariaMcEachran, Andrew D.Chao, AlexWilliams, Antony J.Gago-Ferrero, PabloCovaci, AdrianMoschet, ChristophYoung, Thomas M.Hollender, JulianeSlobodnik, JaroslavThomaidis, Nikolaos S.HRMSLiquid ChromatographicThere is an increasing need for comparable and harmonized retention times (tR) in liquid chromatography (LC) among different laboratories, to provide supplementary evidence for the identity of compounds in high-resolution mass spectrometry (HRMS)-based suspect and nontarget screening investigations. In this study, a rigorously tested, flexible, and less system-dependent unified retention time index (RTI) approach for LC is presented, based on the calibration of the elution pattern. Two sets of 18 calibrants were selected for each of ESI+ and ESI-based on the maximum overlap with the retention times and chemical similarity indices from a total set of 2123 compounds. The resulting calibration set, with RTI set to range between 1 and 1000, was proposed as the most appropriate RTI system after rigorous evaluation, coordinated by the NORMAN network. The validation of the proposed RTI system was done externally on different instrumentation and LC conditions. The RTI can also be used to check the reproducibility and quality of LC conditions. Two quantitative structure-retention relationship (QSRR)-based models were built based on the developed RTI systems, which assist in the removal of false-positive annotations. The applicability domains of the QSRR models allowed completing the identification process with higher confidence for substances within the domain, while indicating those substances for which results should be treated with caution. The proposed RTI system was used to improve confidence in suspect and nontarget screening and increase the comparability between laboratories as demonstrated for two examples. All RTI-related calculations can be performed online at http://rti.chem.uoa.gr/.The authors acknowledge the contributions of Birgit Beck (Eawag) during this work. They also acknowledge the partial financial support from the NORMAN Association. R.A. acknowledges the scholarship and financial support from the Hellenic Foundation for Research and Innovation (HFRI) and the General Secretariat for Research and Technology (GSRT), under the HFRI Ph.D. Fellowship grant (GA. no. 14484). E.L.S. was supported by the Luxembourg National Research Fund (FNR, Grant A18/BM/12341006).Peer reviewedAmerican Chemical Society0000-0001-9167-90600000-0002-5727-49990000-0001-6868-81450000-0002-0362-42440000-0002-9744-89140000-0002-4930-89330000-0003-0527-11360000-0001-7217-47530000-0002-4660-274X0000-0002-4624-4735Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202220222021info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/265154https://api.elsevier.com/content/abstract/scopus_id/85114038666reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)InglésAnalytical chemistryhttps://doi.org/10.1021/acs.analchem.1c02348Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2651542026-05-22T06:33:51Z
dc.title.none.fl_str_mv Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening
title Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening
spellingShingle Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening
Aalizadeh, Reza
HRMS
Liquid Chromatographic
title_short Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening
title_full Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening
title_fullStr Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening
title_full_unstemmed Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening
title_sort Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening
dc.creator.none.fl_str_mv Aalizadeh, Reza
Alygizakis, Nikiforos A.
Schymanski, Emma L.
Krauss, Martin
Schulze, Tobias
Ibáñez, Maria
McEachran, Andrew D.
Chao, Alex
Williams, Antony J.
Gago-Ferrero, Pablo
Covaci, Adrian
Moschet, Christoph
Young, Thomas M.
Hollender, Juliane
Slobodnik, Jaroslav
Thomaidis, Nikolaos S.
author Aalizadeh, Reza
author_facet Aalizadeh, Reza
Alygizakis, Nikiforos A.
Schymanski, Emma L.
Krauss, Martin
Schulze, Tobias
Ibáñez, Maria
McEachran, Andrew D.
Chao, Alex
Williams, Antony J.
Gago-Ferrero, Pablo
Covaci, Adrian
Moschet, Christoph
Young, Thomas M.
Hollender, Juliane
Slobodnik, Jaroslav
Thomaidis, Nikolaos S.
author_role author
author2 Alygizakis, Nikiforos A.
Schymanski, Emma L.
Krauss, Martin
Schulze, Tobias
Ibáñez, Maria
McEachran, Andrew D.
Chao, Alex
Williams, Antony J.
Gago-Ferrero, Pablo
Covaci, Adrian
Moschet, Christoph
Young, Thomas M.
Hollender, Juliane
Slobodnik, Jaroslav
Thomaidis, Nikolaos S.
author2_role author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv 0000-0001-9167-9060
0000-0002-5727-4999
0000-0001-6868-8145
0000-0002-0362-4244
0000-0002-9744-8914
0000-0002-4930-8933
0000-0003-0527-1136
0000-0001-7217-4753
0000-0002-4660-274X
0000-0002-4624-4735
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv HRMS
Liquid Chromatographic
topic HRMS
Liquid Chromatographic
description There is an increasing need for comparable and harmonized retention times (tR) in liquid chromatography (LC) among different laboratories, to provide supplementary evidence for the identity of compounds in high-resolution mass spectrometry (HRMS)-based suspect and nontarget screening investigations. In this study, a rigorously tested, flexible, and less system-dependent unified retention time index (RTI) approach for LC is presented, based on the calibration of the elution pattern. Two sets of 18 calibrants were selected for each of ESI+ and ESI-based on the maximum overlap with the retention times and chemical similarity indices from a total set of 2123 compounds. The resulting calibration set, with RTI set to range between 1 and 1000, was proposed as the most appropriate RTI system after rigorous evaluation, coordinated by the NORMAN network. The validation of the proposed RTI system was done externally on different instrumentation and LC conditions. The RTI can also be used to check the reproducibility and quality of LC conditions. Two quantitative structure-retention relationship (QSRR)-based models were built based on the developed RTI systems, which assist in the removal of false-positive annotations. The applicability domains of the QSRR models allowed completing the identification process with higher confidence for substances within the domain, while indicating those substances for which results should be treated with caution. The proposed RTI system was used to improve confidence in suspect and nontarget screening and increase the comparability between laboratories as demonstrated for two examples. All RTI-related calculations can be performed online at http://rti.chem.uoa.gr/.
publishDate 2021
dc.date.none.fl_str_mv 2021
2022
2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/265154
https://api.elsevier.com/content/abstract/scopus_id/85114038666
url http://hdl.handle.net/10261/265154
https://api.elsevier.com/content/abstract/scopus_id/85114038666
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Analytical chemistry
https://doi.org/10.1021/acs.analchem.1c02348
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.811543

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