Standardized Workflows for Time-Resolved Singlet Oxygen Quantification in Aqueous Systems

Autores
Fernández Molina, Heryerli del Carmen; Junqueira, Helena C.; Hess, Lucas F. S.; Sales, Marcos V. S.; Pinheiro, Amanda C.; Arruda, Carine; Severino, Divinomar; Hackbarth, Steffen; Quina, Frank H.; Thomas, Andrés Héctor; Lorente, Carolina; Baptista, Maurício S.; Bastos, Erick L.
Año de publicación
2026
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Direct time-resolved phosphorescence detection enables rigorous quantification of singlet oxygen (1O2, 1Δg), yet determining reliable photophysical parameters in aqueous environments remains challenging due to rapid solvent quenching and the kinetic coupling between 1O2 and photosensitizer (PS) triplet decays, characterized by similar lifetimes (τΔ ≈ τT). Here we establish standardized workflows for the acquisition and analysis of 1O2 kinetics in homogeneous and heterogeneous aqueous systems, implemented through the open-source SOLIS computational framework. SOLIS applies homogeneous and diffusion-coupled kinetic models to determine quantum yields and lifetimes, perform structured artifact and model-consistency checks, and quantify lipid-to-water signal contributions using objective fit-quality criteria. Benchmarking with reference photosensitizers demonstrates that this workflow mitigates inconsistencies arising from fitting window selection and provides reliable, self-consistent photophysical parameters. By transforming subjective fitting into a defined practical routine protocol, this approach enhances reproducibility and supports quantitative evaluation of oxidative processes across diverse fields, from photodynamic therapy and polymer degradation to chemical synthesis and environmental science.
Fil: Fernández Molina, Heryerli del Carmen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Junqueira, Helena C.. Universidade de Sao Paulo; Brasil
Fil: Hess, Lucas F. S.. Universidade de Sao Paulo; Brasil
Fil: Sales, Marcos V. S.. Universidade de Sao Paulo; Brasil
Fil: Pinheiro, Amanda C.. Universidade de Sao Paulo; Brasil
Fil: Arruda, Carine. Universidade de Sao Paulo; Brasil
Fil: Severino, Divinomar. Universidade de Sao Paulo; Brasil
Fil: Hackbarth, Steffen. Humboldt-Universität zu Berlin; Alemania
Fil: Quina, Frank H.. Universidade de Sao Paulo; Brasil
Fil: Thomas, Andrés Héctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Lorente, Carolina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Baptista, Maurício S.. Universidade de Sao Paulo; Brasil
Fil: Bastos, Erick L.. Universidade de Sao Paulo; Brasil
Materia
Singlet oxygen
Phosphorescence lifetime
Quantum yield
Liposomes
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/285702
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/285702
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Standardized Workflows for Time-Resolved Singlet Oxygen Quantification in Aqueous SystemsFernández Molina, Heryerli del CarmenJunqueira, Helena C.Hess, Lucas F. S.Sales, Marcos V. S.Pinheiro, Amanda C.Arruda, CarineSeverino, DivinomarHackbarth, SteffenQuina, Frank H.Thomas, Andrés HéctorLorente, CarolinaBaptista, Maurício S.Bastos, Erick L.Singlet oxygenPhosphorescence lifetimeQuantum yieldLiposomeshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Direct time-resolved phosphorescence detection enables rigorous quantification of singlet oxygen (1O2, 1Δg), yet determining reliable photophysical parameters in aqueous environments remains challenging due to rapid solvent quenching and the kinetic coupling between 1O2 and photosensitizer (PS) triplet decays, characterized by similar lifetimes (τΔ ≈ τT). Here we establish standardized workflows for the acquisition and analysis of 1O2 kinetics in homogeneous and heterogeneous aqueous systems, implemented through the open-source SOLIS computational framework. SOLIS applies homogeneous and diffusion-coupled kinetic models to determine quantum yields and lifetimes, perform structured artifact and model-consistency checks, and quantify lipid-to-water signal contributions using objective fit-quality criteria. Benchmarking with reference photosensitizers demonstrates that this workflow mitigates inconsistencies arising from fitting window selection and provides reliable, self-consistent photophysical parameters. By transforming subjective fitting into a defined practical routine protocol, this approach enhances reproducibility and supports quantitative evaluation of oxidative processes across diverse fields, from photodynamic therapy and polymer degradation to chemical synthesis and environmental science.Fil: Fernández Molina, Heryerli del Carmen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Junqueira, Helena C.. Universidade de Sao Paulo; BrasilFil: Hess, Lucas F. S.. Universidade de Sao Paulo; BrasilFil: Sales, Marcos V. S.. Universidade de Sao Paulo; BrasilFil: Pinheiro, Amanda C.. Universidade de Sao Paulo; BrasilFil: Arruda, Carine. Universidade de Sao Paulo; BrasilFil: Severino, Divinomar. Universidade de Sao Paulo; BrasilFil: Hackbarth, Steffen. Humboldt-Universität zu Berlin; AlemaniaFil: Quina, Frank H.. Universidade de Sao Paulo; BrasilFil: Thomas, Andrés Héctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Lorente, Carolina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Baptista, Maurício S.. Universidade de Sao Paulo; BrasilFil: Bastos, Erick L.. Universidade de Sao Paulo; BrasilAmerican Chemical Society Inc2026-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/285702Fernández Molina, Heryerli del Carmen; Junqueira, Helena C.; Hess, Lucas F. S.; Sales, Marcos V. S.; Pinheiro, Amanda C.; et al.; Standardized Workflows for Time-Resolved Singlet Oxygen Quantification in Aqueous Systems; American Chemical Society Inc; JACS Au; 1-2026; 1-102691-37042691-3704CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jacsau.5c01463info:eu-repo/semantics/altIdentifier/doi/10.1021/jacsau.5c01463info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-08-25T14:39:25Zoai:ri.conicet.gov.ar:11336/285702instacron: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:34982026-08-25 14:39:25.978CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Standardized Workflows for Time-Resolved Singlet Oxygen Quantification in Aqueous Systems
title Standardized Workflows for Time-Resolved Singlet Oxygen Quantification in Aqueous Systems
spellingShingle Standardized Workflows for Time-Resolved Singlet Oxygen Quantification in Aqueous Systems
Fernández Molina, Heryerli del Carmen
Singlet oxygen
Phosphorescence lifetime
Quantum yield
Liposomes
title_short Standardized Workflows for Time-Resolved Singlet Oxygen Quantification in Aqueous Systems
title_full Standardized Workflows for Time-Resolved Singlet Oxygen Quantification in Aqueous Systems
title_fullStr Standardized Workflows for Time-Resolved Singlet Oxygen Quantification in Aqueous Systems
title_full_unstemmed Standardized Workflows for Time-Resolved Singlet Oxygen Quantification in Aqueous Systems
title_sort Standardized Workflows for Time-Resolved Singlet Oxygen Quantification in Aqueous Systems
dc.creator.none.fl_str_mv Fernández Molina, Heryerli del Carmen
Junqueira, Helena C.
Hess, Lucas F. S.
Sales, Marcos V. S.
Pinheiro, Amanda C.
Arruda, Carine
Severino, Divinomar
Hackbarth, Steffen
Quina, Frank H.
Thomas, Andrés Héctor
Lorente, Carolina
Baptista, Maurício S.
Bastos, Erick L.
author Fernández Molina, Heryerli del Carmen
author_facet Fernández Molina, Heryerli del Carmen
Junqueira, Helena C.
Hess, Lucas F. S.
Sales, Marcos V. S.
Pinheiro, Amanda C.
Arruda, Carine
Severino, Divinomar
Hackbarth, Steffen
Quina, Frank H.
Thomas, Andrés Héctor
Lorente, Carolina
Baptista, Maurício S.
Bastos, Erick L.
author_role author
author2 Junqueira, Helena C.
Hess, Lucas F. S.
Sales, Marcos V. S.
Pinheiro, Amanda C.
Arruda, Carine
Severino, Divinomar
Hackbarth, Steffen
Quina, Frank H.
Thomas, Andrés Héctor
Lorente, Carolina
Baptista, Maurício S.
Bastos, Erick L.
author2_role author
author
author
author
author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Singlet oxygen
Phosphorescence lifetime
Quantum yield
Liposomes
topic Singlet oxygen
Phosphorescence lifetime
Quantum yield
Liposomes
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Direct time-resolved phosphorescence detection enables rigorous quantification of singlet oxygen (1O2, 1Δg), yet determining reliable photophysical parameters in aqueous environments remains challenging due to rapid solvent quenching and the kinetic coupling between 1O2 and photosensitizer (PS) triplet decays, characterized by similar lifetimes (τΔ ≈ τT). Here we establish standardized workflows for the acquisition and analysis of 1O2 kinetics in homogeneous and heterogeneous aqueous systems, implemented through the open-source SOLIS computational framework. SOLIS applies homogeneous and diffusion-coupled kinetic models to determine quantum yields and lifetimes, perform structured artifact and model-consistency checks, and quantify lipid-to-water signal contributions using objective fit-quality criteria. Benchmarking with reference photosensitizers demonstrates that this workflow mitigates inconsistencies arising from fitting window selection and provides reliable, self-consistent photophysical parameters. By transforming subjective fitting into a defined practical routine protocol, this approach enhances reproducibility and supports quantitative evaluation of oxidative processes across diverse fields, from photodynamic therapy and polymer degradation to chemical synthesis and environmental science.
Fil: Fernández Molina, Heryerli del Carmen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Junqueira, Helena C.. Universidade de Sao Paulo; Brasil
Fil: Hess, Lucas F. S.. Universidade de Sao Paulo; Brasil
Fil: Sales, Marcos V. S.. Universidade de Sao Paulo; Brasil
Fil: Pinheiro, Amanda C.. Universidade de Sao Paulo; Brasil
Fil: Arruda, Carine. Universidade de Sao Paulo; Brasil
Fil: Severino, Divinomar. Universidade de Sao Paulo; Brasil
Fil: Hackbarth, Steffen. Humboldt-Universität zu Berlin; Alemania
Fil: Quina, Frank H.. Universidade de Sao Paulo; Brasil
Fil: Thomas, Andrés Héctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Lorente, Carolina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Baptista, Maurício S.. Universidade de Sao Paulo; Brasil
Fil: Bastos, Erick L.. Universidade de Sao Paulo; Brasil
description Direct time-resolved phosphorescence detection enables rigorous quantification of singlet oxygen (1O2, 1Δg), yet determining reliable photophysical parameters in aqueous environments remains challenging due to rapid solvent quenching and the kinetic coupling between 1O2 and photosensitizer (PS) triplet decays, characterized by similar lifetimes (τΔ ≈ τT). Here we establish standardized workflows for the acquisition and analysis of 1O2 kinetics in homogeneous and heterogeneous aqueous systems, implemented through the open-source SOLIS computational framework. SOLIS applies homogeneous and diffusion-coupled kinetic models to determine quantum yields and lifetimes, perform structured artifact and model-consistency checks, and quantify lipid-to-water signal contributions using objective fit-quality criteria. Benchmarking with reference photosensitizers demonstrates that this workflow mitigates inconsistencies arising from fitting window selection and provides reliable, self-consistent photophysical parameters. By transforming subjective fitting into a defined practical routine protocol, this approach enhances reproducibility and supports quantitative evaluation of oxidative processes across diverse fields, from photodynamic therapy and polymer degradation to chemical synthesis and environmental science.
publishDate 2026
dc.date.none.fl_str_mv 2026-01
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/11336/285702
Fernández Molina, Heryerli del Carmen; Junqueira, Helena C.; Hess, Lucas F. S.; Sales, Marcos V. S.; Pinheiro, Amanda C.; et al.; Standardized Workflows for Time-Resolved Singlet Oxygen Quantification in Aqueous Systems; American Chemical Society Inc; JACS Au; 1-2026; 1-10
2691-3704
2691-3704
CONICET Digital
CONICET
url http://hdl.handle.net/11336/285702
identifier_str_mv Fernández Molina, Heryerli del Carmen; Junqueira, Helena C.; Hess, Lucas F. S.; Sales, Marcos V. S.; Pinheiro, Amanda C.; et al.; Standardized Workflows for Time-Resolved Singlet Oxygen Quantification in Aqueous Systems; American Chemical Society Inc; JACS Au; 1-2026; 1-10
2691-3704
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://pubs.acs.org/doi/10.1021/jacsau.5c01463
info:eu-repo/semantics/altIdentifier/doi/10.1021/jacsau.5c01463
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society Inc
publisher.none.fl_str_mv American Chemical Society Inc
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
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score 13.24418

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