Exploratory analysis using MRM profiling mass spectrometry of a candidate metabolomics sample for testing system suitability
Autor(a) principal: | |
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Data de Publicação: | 2021 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.ijms.2021.116663 http://hdl.handle.net/11449/229117 |
Resumo: | Multiple reaction monitoring (MRM) profiling is an exploratory mass spectrometry (MS) method applicable to the initial screening of complex samples for small molecules based on their chemical functionalities. We report on the applicability and quality of this method to screen for metabolites, lipids and exogenous compounds in a candidate reference material, the Metabolomics System Suitability Research Grade Material (RGM 10122) which is being developed by the National Institute of Standards and Technology (NIST). In an initial discovery experiment, we recorded data using eighty neutral loss (NL) and precursor ion (Prec) MS/MS scans, selected from literature data as likely of value in recognizing the presence of potential lipids and metabolites. Then the NIST sample was re-examined combining precursor-to-product ion transitions from the discovery experiment with a list of 1357 known literature-based metabolite MRMs. This MRM profiling experiment gave a small set (191) of high-quality lipid specific MRMs for the sample. Similar experiments gave 104 and 17 metabolite and exosome MRM's. These MRM experiments, with a few exceptions, showed relative standard deviations (RSD) under 25% for individual tentatively assigned compounds. At a data acquisition rate of 50 compounds/min, using two MRMs for each compound, this approach allows quick surveys for easily detectable compounds in complex samples. |
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Exploratory analysis using MRM profiling mass spectrometry of a candidate metabolomics sample for testing system suitabilityExposomeLipidomicsMetabolomicsNIST RGM 10122ReproducibilityTandem mass spectrometryMultiple reaction monitoring (MRM) profiling is an exploratory mass spectrometry (MS) method applicable to the initial screening of complex samples for small molecules based on their chemical functionalities. We report on the applicability and quality of this method to screen for metabolites, lipids and exogenous compounds in a candidate reference material, the Metabolomics System Suitability Research Grade Material (RGM 10122) which is being developed by the National Institute of Standards and Technology (NIST). In an initial discovery experiment, we recorded data using eighty neutral loss (NL) and precursor ion (Prec) MS/MS scans, selected from literature data as likely of value in recognizing the presence of potential lipids and metabolites. Then the NIST sample was re-examined combining precursor-to-product ion transitions from the discovery experiment with a list of 1357 known literature-based metabolite MRMs. This MRM profiling experiment gave a small set (191) of high-quality lipid specific MRMs for the sample. Similar experiments gave 104 and 17 metabolite and exosome MRM's. These MRM experiments, with a few exceptions, showed relative standard deviations (RSD) under 25% for individual tentatively assigned compounds. At a data acquisition rate of 50 compounds/min, using two MRMs for each compound, this approach allows quick surveys for easily detectable compounds in complex samples.Indiana Clinical and Translational Sciences InstituteFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)National Science FoundationNational Center for Advancing Translational SciencesDepartment of Chemistry Purdue UniversityDepartment of Analytical Chemistry Sao Paulo State University, AraraquaraNational Institute of Standards and Technology Chemical Sciences DivisionBindley Bioscience Center Purdue UniversityDepartment of Analytical Chemistry Sao Paulo State University, AraraquaraFAPESP: 2018/11700-7FAPESP: 2019/03385-7National Science Foundation: CHE 1905087National Center for Advancing Translational Sciences: UL1TR002529Purdue UniversityUniversidade Estadual Paulista (UNESP)Chemical Sciences DivisionEdwards, Madison E.Marasco, César A. [UNESP]Schock, Tracey B.Sobreira, Tiago J.P.Ferreira, Christina R.Cooks, R. Graham2022-04-29T08:30:36Z2022-04-29T08:30:36Z2021-10-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1016/j.ijms.2021.116663International Journal of Mass Spectrometry, v. 468.1387-3806http://hdl.handle.net/11449/22911710.1016/j.ijms.2021.1166632-s2.0-85109561430Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengInternational Journal of Mass Spectrometryinfo:eu-repo/semantics/openAccess2024-12-03T19:22:27Zoai:repositorio.unesp.br:11449/229117Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestrepositoriounesp@unesp.bropendoar:29462024-12-03T19:22:27Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Exploratory analysis using MRM profiling mass spectrometry of a candidate metabolomics sample for testing system suitability |
title |
Exploratory analysis using MRM profiling mass spectrometry of a candidate metabolomics sample for testing system suitability |
spellingShingle |
Exploratory analysis using MRM profiling mass spectrometry of a candidate metabolomics sample for testing system suitability Edwards, Madison E. Exposome Lipidomics Metabolomics NIST RGM 10122 Reproducibility Tandem mass spectrometry |
title_short |
Exploratory analysis using MRM profiling mass spectrometry of a candidate metabolomics sample for testing system suitability |
title_full |
Exploratory analysis using MRM profiling mass spectrometry of a candidate metabolomics sample for testing system suitability |
title_fullStr |
Exploratory analysis using MRM profiling mass spectrometry of a candidate metabolomics sample for testing system suitability |
title_full_unstemmed |
Exploratory analysis using MRM profiling mass spectrometry of a candidate metabolomics sample for testing system suitability |
title_sort |
Exploratory analysis using MRM profiling mass spectrometry of a candidate metabolomics sample for testing system suitability |
author |
Edwards, Madison E. |
author_facet |
Edwards, Madison E. Marasco, César A. [UNESP] Schock, Tracey B. Sobreira, Tiago J.P. Ferreira, Christina R. Cooks, R. Graham |
author_role |
author |
author2 |
Marasco, César A. [UNESP] Schock, Tracey B. Sobreira, Tiago J.P. Ferreira, Christina R. Cooks, R. Graham |
author2_role |
author author author author author |
dc.contributor.none.fl_str_mv |
Purdue University Universidade Estadual Paulista (UNESP) Chemical Sciences Division |
dc.contributor.author.fl_str_mv |
Edwards, Madison E. Marasco, César A. [UNESP] Schock, Tracey B. Sobreira, Tiago J.P. Ferreira, Christina R. Cooks, R. Graham |
dc.subject.por.fl_str_mv |
Exposome Lipidomics Metabolomics NIST RGM 10122 Reproducibility Tandem mass spectrometry |
topic |
Exposome Lipidomics Metabolomics NIST RGM 10122 Reproducibility Tandem mass spectrometry |
description |
Multiple reaction monitoring (MRM) profiling is an exploratory mass spectrometry (MS) method applicable to the initial screening of complex samples for small molecules based on their chemical functionalities. We report on the applicability and quality of this method to screen for metabolites, lipids and exogenous compounds in a candidate reference material, the Metabolomics System Suitability Research Grade Material (RGM 10122) which is being developed by the National Institute of Standards and Technology (NIST). In an initial discovery experiment, we recorded data using eighty neutral loss (NL) and precursor ion (Prec) MS/MS scans, selected from literature data as likely of value in recognizing the presence of potential lipids and metabolites. Then the NIST sample was re-examined combining precursor-to-product ion transitions from the discovery experiment with a list of 1357 known literature-based metabolite MRMs. This MRM profiling experiment gave a small set (191) of high-quality lipid specific MRMs for the sample. Similar experiments gave 104 and 17 metabolite and exosome MRM's. These MRM experiments, with a few exceptions, showed relative standard deviations (RSD) under 25% for individual tentatively assigned compounds. At a data acquisition rate of 50 compounds/min, using two MRMs for each compound, this approach allows quick surveys for easily detectable compounds in complex samples. |
publishDate |
2021 |
dc.date.none.fl_str_mv |
2021-10-01 2022-04-29T08:30:36Z 2022-04-29T08:30:36Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1016/j.ijms.2021.116663 International Journal of Mass Spectrometry, v. 468. 1387-3806 http://hdl.handle.net/11449/229117 10.1016/j.ijms.2021.116663 2-s2.0-85109561430 |
url |
http://dx.doi.org/10.1016/j.ijms.2021.116663 http://hdl.handle.net/11449/229117 |
identifier_str_mv |
International Journal of Mass Spectrometry, v. 468. 1387-3806 10.1016/j.ijms.2021.116663 2-s2.0-85109561430 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
International Journal of Mass Spectrometry |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
repositoriounesp@unesp.br |
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1826303918012891136 |