Development and application of a test mixture for untargeted liquid chromatography-mass spectrometry analysis of urine samples
Autor(a) principal: | |
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Data de Publicação: | 2022 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Química Nova (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422022000100089 |
Resumo: | Metabolic profiling of complex biological matrices based on liquid chromatography-mass spectrometry (LC-MS) allows detecting a wide range of metabolites with distinct concentrations and physicochemical properties. Given the complexity of samples and the necessity of a comprehensive approach in untargeted metabolomics, quality control strategies are mandatory to obtain high-quality data. The LC-MS performance must be monitored and evaluated to guarantee data reliability. In this study, a test mixture (TM) was developed, systematically evaluated, and applied to untargeted metabolomics of urine samples from individuals suspected of inborn errors of metabolism. The TM was composed of fifteen analytes that eluted across the entire gradient in reversed-phase columns and ionized in positive/negative electrospray modes. It helped set the LC-MS conditions for urine analysis, from sample reconstitution solvent to selecting the MS ion source parameters. The TM quickly indicated column stationary phase degradation during the batch analysis when employed to monitor and evaluate the LC-MS system in an untargeted metabolomic analysis. Thus, in addition to pooled QC samples, a TM can be employed in untargeted metabolomics to rapidly assess the system performance avoiding unnecessary efforts for further data treatment and multivariate analysis of poor-quality data. |
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Development and application of a test mixture for untargeted liquid chromatography-mass spectrometry analysis of urine samplesLC-MSuntargeted metabolomicsquality controlIEMMetabolic profiling of complex biological matrices based on liquid chromatography-mass spectrometry (LC-MS) allows detecting a wide range of metabolites with distinct concentrations and physicochemical properties. Given the complexity of samples and the necessity of a comprehensive approach in untargeted metabolomics, quality control strategies are mandatory to obtain high-quality data. The LC-MS performance must be monitored and evaluated to guarantee data reliability. In this study, a test mixture (TM) was developed, systematically evaluated, and applied to untargeted metabolomics of urine samples from individuals suspected of inborn errors of metabolism. The TM was composed of fifteen analytes that eluted across the entire gradient in reversed-phase columns and ionized in positive/negative electrospray modes. It helped set the LC-MS conditions for urine analysis, from sample reconstitution solvent to selecting the MS ion source parameters. The TM quickly indicated column stationary phase degradation during the batch analysis when employed to monitor and evaluate the LC-MS system in an untargeted metabolomic analysis. Thus, in addition to pooled QC samples, a TM can be employed in untargeted metabolomics to rapidly assess the system performance avoiding unnecessary efforts for further data treatment and multivariate analysis of poor-quality data.Sociedade Brasileira de Química2022-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422022000100089Química Nova v.45 n.1 2022reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0100-4042.20170796info:eu-repo/semantics/openAccessTorres,Clarisse LSardela,Vinicius FScalco,Fernanda BAquino Neto,Francisco R. deGarrett,Rafaeleng2022-03-07T00:00:00Zoai:scielo:S0100-40422022000100089Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2022-03-07T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Development and application of a test mixture for untargeted liquid chromatography-mass spectrometry analysis of urine samples |
title |
Development and application of a test mixture for untargeted liquid chromatography-mass spectrometry analysis of urine samples |
spellingShingle |
Development and application of a test mixture for untargeted liquid chromatography-mass spectrometry analysis of urine samples Torres,Clarisse L LC-MS untargeted metabolomics quality control IEM |
title_short |
Development and application of a test mixture for untargeted liquid chromatography-mass spectrometry analysis of urine samples |
title_full |
Development and application of a test mixture for untargeted liquid chromatography-mass spectrometry analysis of urine samples |
title_fullStr |
Development and application of a test mixture for untargeted liquid chromatography-mass spectrometry analysis of urine samples |
title_full_unstemmed |
Development and application of a test mixture for untargeted liquid chromatography-mass spectrometry analysis of urine samples |
title_sort |
Development and application of a test mixture for untargeted liquid chromatography-mass spectrometry analysis of urine samples |
author |
Torres,Clarisse L |
author_facet |
Torres,Clarisse L Sardela,Vinicius F Scalco,Fernanda B Aquino Neto,Francisco R. de Garrett,Rafael |
author_role |
author |
author2 |
Sardela,Vinicius F Scalco,Fernanda B Aquino Neto,Francisco R. de Garrett,Rafael |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Torres,Clarisse L Sardela,Vinicius F Scalco,Fernanda B Aquino Neto,Francisco R. de Garrett,Rafael |
dc.subject.por.fl_str_mv |
LC-MS untargeted metabolomics quality control IEM |
topic |
LC-MS untargeted metabolomics quality control IEM |
description |
Metabolic profiling of complex biological matrices based on liquid chromatography-mass spectrometry (LC-MS) allows detecting a wide range of metabolites with distinct concentrations and physicochemical properties. Given the complexity of samples and the necessity of a comprehensive approach in untargeted metabolomics, quality control strategies are mandatory to obtain high-quality data. The LC-MS performance must be monitored and evaluated to guarantee data reliability. In this study, a test mixture (TM) was developed, systematically evaluated, and applied to untargeted metabolomics of urine samples from individuals suspected of inborn errors of metabolism. The TM was composed of fifteen analytes that eluted across the entire gradient in reversed-phase columns and ionized in positive/negative electrospray modes. It helped set the LC-MS conditions for urine analysis, from sample reconstitution solvent to selecting the MS ion source parameters. The TM quickly indicated column stationary phase degradation during the batch analysis when employed to monitor and evaluate the LC-MS system in an untargeted metabolomic analysis. Thus, in addition to pooled QC samples, a TM can be employed in untargeted metabolomics to rapidly assess the system performance avoiding unnecessary efforts for further data treatment and multivariate analysis of poor-quality data. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-01-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422022000100089 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422022000100089 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.21577/0100-4042.20170796 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Química Nova v.45 n.1 2022 reponame:Química Nova (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Química Nova (Online) |
collection |
Química Nova (Online) |
repository.name.fl_str_mv |
Química Nova (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
quimicanova@sbq.org.br |
_version_ |
1750318121553494016 |