Development and application of analytical and chemometric methodology for environmental metabolomic studies based on one-and two-dimensional liquid chromatography coupled to mass spectrometry

Programa de Doctorat en Química Analítica i Medi Ambient

Detalles Bibliográficos
Autor: Pérez Cova, Miriam Carolina
Tipo de recurso: tesis doctoral
Estado:Versión publicada
Fecha de publicación:2022
País:España
Institución:CBUC, CESCA
Repositorio:TDR. Tesis Doctorales en Red
OAI Identifier:oai:www.tdx.cat:10803/675310
Acceso en línea:http://hdl.handle.net/10803/675310
Access Level:acceso abierto
Palabra clave:Metabolòmica
Metabolómica
Metabolomics
Cromatografia de líquids
Cromatografía líquida
Liquid chromatography
Espectrometria de masses
Espectrometría de masas
Mass spectrometry
Anàlisi multivariable
Análisis multivariante
Multivariate analysis
Ciències Experimentals i Matemàtiques
543
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network_name_str España
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dc.title.none.fl_str_mv Development and application of analytical and chemometric methodology for environmental metabolomic studies based on one-and two-dimensional liquid chromatography coupled to mass spectrometry
title Development and application of analytical and chemometric methodology for environmental metabolomic studies based on one-and two-dimensional liquid chromatography coupled to mass spectrometry
spellingShingle Development and application of analytical and chemometric methodology for environmental metabolomic studies based on one-and two-dimensional liquid chromatography coupled to mass spectrometry
Pérez Cova, Miriam Carolina
Metabolòmica
Metabolómica
Metabolomics
Cromatografia de líquids
Cromatografía líquida
Liquid chromatography
Espectrometria de masses
Espectrometría de masas
Mass spectrometry
Anàlisi multivariable
Análisis multivariante
Multivariate analysis
Ciències Experimentals i Matemàtiques
543
title_short Development and application of analytical and chemometric methodology for environmental metabolomic studies based on one-and two-dimensional liquid chromatography coupled to mass spectrometry
title_full Development and application of analytical and chemometric methodology for environmental metabolomic studies based on one-and two-dimensional liquid chromatography coupled to mass spectrometry
title_fullStr Development and application of analytical and chemometric methodology for environmental metabolomic studies based on one-and two-dimensional liquid chromatography coupled to mass spectrometry
title_full_unstemmed Development and application of analytical and chemometric methodology for environmental metabolomic studies based on one-and two-dimensional liquid chromatography coupled to mass spectrometry
title_sort Development and application of analytical and chemometric methodology for environmental metabolomic studies based on one-and two-dimensional liquid chromatography coupled to mass spectrometry
dc.creator.none.fl_str_mv Pérez Cova, Miriam Carolina
author Pérez Cova, Miriam Carolina
author_facet Pérez Cova, Miriam Carolina
author_role author
dc.contributor.none.fl_str_mv Tauler Ferré, Romà
Jaumot Soler, Joaquim
Juan Capdevila, Anna de
Universitat de Barcelona. Facultat de Química
dc.subject.none.fl_str_mv Metabolòmica
Metabolómica
Metabolomics
Cromatografia de líquids
Cromatografía líquida
Liquid chromatography
Espectrometria de masses
Espectrometría de masas
Mass spectrometry
Anàlisi multivariable
Análisis multivariante
Multivariate analysis
Ciències Experimentals i Matemàtiques
543
topic Metabolòmica
Metabolómica
Metabolomics
Cromatografia de líquids
Cromatografía líquida
Liquid chromatography
Espectrometria de masses
Espectrometría de masas
Mass spectrometry
Anàlisi multivariable
Análisis multivariante
Multivariate analysis
Ciències Experimentals i Matemàtiques
543
description Programa de Doctorat en Química Analítica i Medi Ambient
publishDate 2022
dc.date.none.fl_str_mv 2022
2022
2023
dc.type.none.fl_str_mv info:eu-repo/semantics/doctoralThesis
info:eu-repo/semantics/publishedVersion
format doctoralThesis
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10803/675310
url http://hdl.handle.net/10803/675310
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.rights.none.fl_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 448 p.
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Universitat de Barcelona
publisher.none.fl_str_mv Universitat de Barcelona
dc.source.none.fl_str_mv TDX (Tesis Doctorals en Xarxa)
reponame:TDR. Tesis Doctorales en Red
instname:CBUC, CESCA
instname_str CBUC, CESCA
reponame_str TDR. Tesis Doctorales en Red
collection TDR. Tesis Doctorales en Red
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869407210403004416
spelling Development and application of analytical and chemometric methodology for environmental metabolomic studies based on one-and two-dimensional liquid chromatography coupled to mass spectrometryPérez Cova, Miriam CarolinaMetabolòmicaMetabolómicaMetabolomicsCromatografia de líquidsCromatografía líquidaLiquid chromatographyEspectrometria de massesEspectrometría de masasMass spectrometryAnàlisi multivariableAnálisis multivarianteMultivariate analysisCiències Experimentals i Matemàtiques543Programa de Doctorat en Química Analítica i Medi AmbientChemical exposure to emerging contaminants (ECs) is a major concern nowadays. These ECs have recently become a global environmental threat, and an in-depth characterization of their occurrence and toxic impact is needed. In this context, omic sciences have arisen as powerful tools to shed some light on the biological mechanisms affected by exposure to these chemicals. Particularly, metabolomics and lipidomics can provide a snapshot of what is actually happening at the molecular level, pointing to metabolic pathways affected by the contaminants. New analytical methodologies are required to extract the sought information in more complex biological matrices (from single cells to whole organisms). Hence, a major emphasis has been put on developing multidimensional separations and multiplatform approaches to increase the metabolome coverage. However, these novel approaches bring about massive datasets, and the complexity of the data analysis augments considerably. Therefore, chemometric strategies are a perfect match to get through this bottleneck and provide useful tools to obtain the most from the data collected. In this PhD Thesis, the focus was set on developing analytical protocols, especially using two-dimensional liquid chromatography coupled to mass spectrometry (LC×LC-MS), as well as chemometric data analysis strategies applicable to environmental metabolomic studies. On the one hand, LC×LC-MS methods have been developed for both untargeted and targeted analyses. Active modulation strategies have been also successfully implemented in the multidimensional chromatographic separation of lipids. On the other hand, the Regions Of Interest (ROI) approach for compression and filtering has been validated for LC×LC-MS analyses. Regarding chemometric resolution methods (i.e., which allow obtaining quantitative and qualitative information from the sample constituents), and due to deviations from an ideal trilinear behavior presented by LC×LC datasets, the use of the Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) method has been preferred. Different quantification strategies have been tested based on the Regions Of Interest Multivariate Curve Resolution (ROIMCR) approach. In addition, several multivariate statistical methods based on the analysis of variance (ANOVA) have been compared for metabolomic studies. As a result, a combination of ANOVA-simultaneous component analysis (ASCA) and partial least squares discriminant analysis (PLS-DA) has been selected for statistical analysis and variable (metabolite) selection, respectively. All in all, different metabolomic workflows have been validated for the assessment of emerging contaminants in model biosystems.Actualmente, las ciencias ómicas han aparecido como herramientas muy útiles para arrojar luz sobre los mecanismos biológicos y rutas metabólicas que se ven afectados debido a las exposiciones a contaminantes emergentes. En concreto, la metabolómica y la lipidómica proporcionan información de lo que está ocurriendo a nivel molecular. Por tanto, se requieren nuevas metodologías que sean capaces de extraer dicha información en matrices cada vez más complejas (desde una única célula a un organismo entero). Esta Tesis doctoral se centra principalmente en el desarrollo de protocolos analíticos basados en el uso de la cromatografía líquida bidimensional acoplada a espectrometría de masas (LC ×LC-MS), así como en el desarrollo de estrategias quimiométricas que permitan su uso en aplicaciones medioambientales. Por un lado, se han optimizado métodos LC×LC-MS para análisis dirigidos y no dirigidos, implementando con éxito estrategias de modulación activa (en el caso de análisis de lípidos). Por otro lado, se ha validado la estrategia de regiones de interés (ROI) para comprimir y filtrar los datos obtenidos con LC×LC-MS. Asimismo, se ha preferido el uso de métodos de resolución multivariante de curvas mediante mínimos cuadrados alternados (MCR-ALS) para la resolución cualitativa y cuantitativa de muestras complejas en el caso de datos de LC×LC, debido a las deviaciones de la trilinealidad encontradas en dichos datos. Por otra parte, se han comparado diferentes estrategias cuantitativas aplicables a datos en LC×LC-MS, todas ellas basadas en el uso del método combinado de regiones de interés y resolución multivariante de curvas (ROIMCR). También se han comparado diversos métodos estadísticos multivariante basados en el análisis de varianza (ANOVA) y su aplicabilidad en estudios metabolómicos. Finalmente, se ha elegido una combinación de análisis estadístico efectuado con ANOVA-análisis de componentes simultáneos (ASCA) y un método de clasificación, análisis discriminante mínimos cuadrados parciales (PLS-DA) para seleccionar las variables (metabolitos) más relevantes. En resumen, se han validado diferentes flujos de trabajo para el estudio metabolómico del efecto de contaminantes emergentes en organismos modelo ambientales.Universitat de BarcelonaTauler Ferré, RomàJaumot Soler, JoaquimJuan Capdevila, Anna deUniversitat de Barcelona. Facultat de Química202220232022info:eu-repo/semantics/doctoralThesisinfo:eu-repo/semantics/publishedVersion448 p.application/pdfapplication/pdfhttp://hdl.handle.net/10803/675310TDX (Tesis Doctorals en Xarxa)reponame:TDR. Tesis Doctorales en Redinstname:CBUC, CESCAInglésL'accés als continguts d'aquesta tesi queda condicionat a l'acceptació de les condicions d'ús establertes per la següent llicència Creative Commons: http://creativecommons.org/licenses/by-nc-sa/4.0/http://creativecommons.org/licenses/by-nc-sa/4.0/info:eu-repo/semantics/openAccessoai:www.tdx.cat:10803/6753102026-06-14T12:46:07Z
score 15,300719

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