pH titration of β-lactoglobulin monitored by laser-based Mid-IR transmission spectroscopy coupled to chemometric analysis

Autores
Schwaighofer, Andreas; Alcaraz, Mirta Raquel; Lux, Laurin; Lendl, Bernhard
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A novel external cavity-quantum cascade laser (EC-QCL)-based setup for mid-IR transmission spectroscopy in the amide I and amide II region was employed for monitoring pH-induced changes of protein secondary structure. pH titration of β-lactoglobulin revealed unfolding of the native β-sheet secondary structure occurring at basic pH. Chemometric analysis of the dynamic IR spectra was performed by multivariate curve resolution-alternating least squares (MCR-ALS). Using this approach, spectral and abundance distribution profiles of the conformational transition were obtained. A proper post-processing procedure was implemented allowing to extract information about pure protein spectra and spurious signals that may interfere in the interpretation of the system. This work demonstrates the potential and versatility of the EC-QCL-based IR transmission setup for flow-through applications, benefitting from the high available optical path length.
Fil: Schwaighofer, Andreas. Technische Universitat Wien; Austria
Fil: Alcaraz, Mirta Raquel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Laboratorio de Desarrollo Analítico y Quimiometría; Argentina
Fil: Lux, Laurin. Technische Universitat Wien; Austria
Fil: Lendl, Bernhard. Technische Universitat Wien; Austria
Materia
CHEMOMETRICS
MID-INFRARED
PH TITRATION
PROTEIN STRUCTURE
QUANTUM CASCADE LASER
Β-LACTOGLOBULIN
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/174663
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/174663
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling pH titration of β-lactoglobulin monitored by laser-based Mid-IR transmission spectroscopy coupled to chemometric analysisSchwaighofer, AndreasAlcaraz, Mirta RaquelLux, LaurinLendl, BernhardCHEMOMETRICSMID-INFRAREDPH TITRATIONPROTEIN STRUCTUREQUANTUM CASCADE LASERΒ-LACTOGLOBULINhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A novel external cavity-quantum cascade laser (EC-QCL)-based setup for mid-IR transmission spectroscopy in the amide I and amide II region was employed for monitoring pH-induced changes of protein secondary structure. pH titration of β-lactoglobulin revealed unfolding of the native β-sheet secondary structure occurring at basic pH. Chemometric analysis of the dynamic IR spectra was performed by multivariate curve resolution-alternating least squares (MCR-ALS). Using this approach, spectral and abundance distribution profiles of the conformational transition were obtained. A proper post-processing procedure was implemented allowing to extract information about pure protein spectra and spurious signals that may interfere in the interpretation of the system. This work demonstrates the potential and versatility of the EC-QCL-based IR transmission setup for flow-through applications, benefitting from the high available optical path length.Fil: Schwaighofer, Andreas. Technische Universitat Wien; AustriaFil: Alcaraz, Mirta Raquel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Laboratorio de Desarrollo Analítico y Quimiometría; ArgentinaFil: Lux, Laurin. Technische Universitat Wien; AustriaFil: Lendl, Bernhard. Technische Universitat Wien; AustriaElsevier2020-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/174663Schwaighofer, Andreas; Alcaraz, Mirta Raquel; Lux, Laurin; Lendl, Bernhard; pH titration of β-lactoglobulin monitored by laser-based Mid-IR transmission spectroscopy coupled to chemometric analysis; Elsevier; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 226; 2-2020; 1-311386-1425CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S1386142519310261info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2019.117636info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:08:00Zoai:ri.conicet.gov.ar:11336/174663instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-15 15:08:00.432CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv pH titration of β-lactoglobulin monitored by laser-based Mid-IR transmission spectroscopy coupled to chemometric analysis
title pH titration of β-lactoglobulin monitored by laser-based Mid-IR transmission spectroscopy coupled to chemometric analysis
spellingShingle pH titration of β-lactoglobulin monitored by laser-based Mid-IR transmission spectroscopy coupled to chemometric analysis
Schwaighofer, Andreas
CHEMOMETRICS
MID-INFRARED
PH TITRATION
PROTEIN STRUCTURE
QUANTUM CASCADE LASER
Β-LACTOGLOBULIN
title_short pH titration of β-lactoglobulin monitored by laser-based Mid-IR transmission spectroscopy coupled to chemometric analysis
title_full pH titration of β-lactoglobulin monitored by laser-based Mid-IR transmission spectroscopy coupled to chemometric analysis
title_fullStr pH titration of β-lactoglobulin monitored by laser-based Mid-IR transmission spectroscopy coupled to chemometric analysis
title_full_unstemmed pH titration of β-lactoglobulin monitored by laser-based Mid-IR transmission spectroscopy coupled to chemometric analysis
title_sort pH titration of β-lactoglobulin monitored by laser-based Mid-IR transmission spectroscopy coupled to chemometric analysis
dc.creator.none.fl_str_mv Schwaighofer, Andreas
Alcaraz, Mirta Raquel
Lux, Laurin
Lendl, Bernhard
author Schwaighofer, Andreas
author_facet Schwaighofer, Andreas
Alcaraz, Mirta Raquel
Lux, Laurin
Lendl, Bernhard
author_role author
author2 Alcaraz, Mirta Raquel
Lux, Laurin
Lendl, Bernhard
author2_role author
author
author
dc.subject.none.fl_str_mv CHEMOMETRICS
MID-INFRARED
PH TITRATION
PROTEIN STRUCTURE
QUANTUM CASCADE LASER
Β-LACTOGLOBULIN
topic CHEMOMETRICS
MID-INFRARED
PH TITRATION
PROTEIN STRUCTURE
QUANTUM CASCADE LASER
Β-LACTOGLOBULIN
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A novel external cavity-quantum cascade laser (EC-QCL)-based setup for mid-IR transmission spectroscopy in the amide I and amide II region was employed for monitoring pH-induced changes of protein secondary structure. pH titration of β-lactoglobulin revealed unfolding of the native β-sheet secondary structure occurring at basic pH. Chemometric analysis of the dynamic IR spectra was performed by multivariate curve resolution-alternating least squares (MCR-ALS). Using this approach, spectral and abundance distribution profiles of the conformational transition were obtained. A proper post-processing procedure was implemented allowing to extract information about pure protein spectra and spurious signals that may interfere in the interpretation of the system. This work demonstrates the potential and versatility of the EC-QCL-based IR transmission setup for flow-through applications, benefitting from the high available optical path length.
Fil: Schwaighofer, Andreas. Technische Universitat Wien; Austria
Fil: Alcaraz, Mirta Raquel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Laboratorio de Desarrollo Analítico y Quimiometría; Argentina
Fil: Lux, Laurin. Technische Universitat Wien; Austria
Fil: Lendl, Bernhard. Technische Universitat Wien; Austria
description A novel external cavity-quantum cascade laser (EC-QCL)-based setup for mid-IR transmission spectroscopy in the amide I and amide II region was employed for monitoring pH-induced changes of protein secondary structure. pH titration of β-lactoglobulin revealed unfolding of the native β-sheet secondary structure occurring at basic pH. Chemometric analysis of the dynamic IR spectra was performed by multivariate curve resolution-alternating least squares (MCR-ALS). Using this approach, spectral and abundance distribution profiles of the conformational transition were obtained. A proper post-processing procedure was implemented allowing to extract information about pure protein spectra and spurious signals that may interfere in the interpretation of the system. This work demonstrates the potential and versatility of the EC-QCL-based IR transmission setup for flow-through applications, benefitting from the high available optical path length.
publishDate 2020
dc.date.none.fl_str_mv 2020-02
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/174663
Schwaighofer, Andreas; Alcaraz, Mirta Raquel; Lux, Laurin; Lendl, Bernhard; pH titration of β-lactoglobulin monitored by laser-based Mid-IR transmission spectroscopy coupled to chemometric analysis; Elsevier; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 226; 2-2020; 1-31
1386-1425
CONICET Digital
CONICET
url http://hdl.handle.net/11336/174663
identifier_str_mv Schwaighofer, Andreas; Alcaraz, Mirta Raquel; Lux, Laurin; Lendl, Bernhard; pH titration of β-lactoglobulin monitored by laser-based Mid-IR transmission spectroscopy coupled to chemometric analysis; Elsevier; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 226; 2-2020; 1-31
1386-1425
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S1386142519310261
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2019.117636
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1846083225779175424
score 13.22299

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