GLOVOCs - Master compound assignment guide for proton transfer reaction mass spectrometry users

The richness of measurements obtained by Proton-Transfer Reactions Mass Spectrometry (PTR-MS) has opened a new paradigm for the quantification of volatile organic compounds (VOCs). A wide range of compounds can be monitored, however, each detected signal is subject to a compound assignment instead o...

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Autores: Yáñez Serrano, Ana María|||0000-0001-6408-5961, Filella, Iolanda|||0000-0001-6262-5733, Llusia, Joan|||0000-0003-0164-2737, Gargallo-Garriga, Albert|||0000-0002-7536-2888, Granda, Víctor|||0000-0002-0469-1991, Bourtsoukidis, Efstratios|||0000-0001-5578-9414, Williams, Jonathan|||0000-0001-9421-1703, Seco, Roger|||0000-0002-2078-9956, Cappellin, L., Werner, Christiane|||0000-0002-7676-9057, De Gouw, J., Peñuelas, Josep|||0000-0002-7215-0150
Formato: artículo
Fecha de publicación:2021
País:España
Recursos:Universitat Autònoma de Barcelona
Repositorio:Dipòsit Digital de Documents de la UAB
Idioma:inglés
OAI Identifier:oai:ddd.uab.cat:232635
Acesso em linha:https://ddd.uab.cat/record/232635
https://dx.doi.org/urn:doi:10.1016/j.atmosenv.2020.117929
Access Level:acceso abierto
Palavra-chave:VOC
PTR-MSPTR-TOF-MS
Quadrupole
Time of flight
Compound assignment
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spelling GLOVOCs - Master compound assignment guide for proton transfer reaction mass spectrometry usersYáñez Serrano, Ana María|||0000-0001-6408-5961Filella, Iolanda|||0000-0001-6262-5733Llusia, Joan|||0000-0003-0164-2737Gargallo-Garriga, Albert|||0000-0002-7536-2888Granda, Víctor|||0000-0002-0469-1991Bourtsoukidis, Efstratios|||0000-0001-5578-9414Williams, Jonathan|||0000-0001-9421-1703Seco, Roger|||0000-0002-2078-9956Cappellin, L.Werner, Christiane|||0000-0002-7676-9057De Gouw, J.Peñuelas, Josep|||0000-0002-7215-0150VOCPTR-MSPTR-TOF-MSQuadrupoleTime of flightCompound assignmentThe richness of measurements obtained by Proton-Transfer Reactions Mass Spectrometry (PTR-MS) has opened a new paradigm for the quantification of volatile organic compounds (VOCs). A wide range of compounds can be monitored, however, each detected signal is subject to a compound assignment instead of actual identification because PTR techniques are mass-selective and isomers cannot be separately measured. Thus, rapid development in the field requests continued community efforts to identify compounds. In this study we have reviewed the available literature and created a master compound assignment guide called GLOVOCS that can be referred to by PTR-MS practitioners. GLOVOCS is aimed to help in advancing science of VOCs by facilitating the research of multiple groups using PTR-MS to monitor VOCs and to disentangle the physical, chemical and biological mechanisms underlying their production, emission and impact on environment and organisms from bacteria to humans. The guide is freely accessible at http://glovocs.creaf.cat as a collaborative tool, where users can both consult and contribute to the identification of VOCs by providing possible candidates for all chemical formulas from 18 to 330 atomic mass units. When available, we indicate if there is evidence for biogenic or anthropogenic VOC origin, as well as grouping the compounds based on the Classyfire chemotaxonomic classification (Djoumbou Feunang et al., 2016). While GLOVOCS aims to facilitate the first assessment and consistent classification of compounds, we highly recommend further cross-validation for verifying compounds when using PTR-MS techniques. 22021-01-0120212021-01-01Articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttps://ddd.uab.cat/record/232635https://dx.doi.org/urn:doi:10.1016/j.atmosenv.2020.117929reponame:Dipòsit Digital de Documents de la UABinstname:Universitat Autònoma de BarcelonaInglésengEuropean Commission https://doi.org/10.13039/501100000780 610028Agencia Estatal de Investigación https://doi.org/10.13039/501100011033 PID2019-110521GB-I00Agència de Gestió d'Ajuts Universitaris i de Recerca https://doi.org/10.13039/501100003030 2017/SGR-1005open accesshttp://purl.org/coar/access_right/c_abf2Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, i la comunicació pública de l'obra, sempre que no sigui amb finalitats comercials, i sempre que es reconegui l'autoria de l'obra original. No es permet la creació d'obres derivades.https://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:ddd.uab.cat:2326352026-06-06T12:50:31Z
dc.title.none.fl_str_mv GLOVOCs - Master compound assignment guide for proton transfer reaction mass spectrometry users
title GLOVOCs - Master compound assignment guide for proton transfer reaction mass spectrometry users
spellingShingle GLOVOCs - Master compound assignment guide for proton transfer reaction mass spectrometry users
Yáñez Serrano, Ana María|||0000-0001-6408-5961
VOC
PTR-MSPTR-TOF-MS
Quadrupole
Time of flight
Compound assignment
title_short GLOVOCs - Master compound assignment guide for proton transfer reaction mass spectrometry users
title_full GLOVOCs - Master compound assignment guide for proton transfer reaction mass spectrometry users
title_fullStr GLOVOCs - Master compound assignment guide for proton transfer reaction mass spectrometry users
title_full_unstemmed GLOVOCs - Master compound assignment guide for proton transfer reaction mass spectrometry users
title_sort GLOVOCs - Master compound assignment guide for proton transfer reaction mass spectrometry users
dc.creator.none.fl_str_mv Yáñez Serrano, Ana María|||0000-0001-6408-5961
Filella, Iolanda|||0000-0001-6262-5733
Llusia, Joan|||0000-0003-0164-2737
Gargallo-Garriga, Albert|||0000-0002-7536-2888
Granda, Víctor|||0000-0002-0469-1991
Bourtsoukidis, Efstratios|||0000-0001-5578-9414
Williams, Jonathan|||0000-0001-9421-1703
Seco, Roger|||0000-0002-2078-9956
Cappellin, L.
Werner, Christiane|||0000-0002-7676-9057
De Gouw, J.
Peñuelas, Josep|||0000-0002-7215-0150
author Yáñez Serrano, Ana María|||0000-0001-6408-5961
author_facet Yáñez Serrano, Ana María|||0000-0001-6408-5961
Filella, Iolanda|||0000-0001-6262-5733
Llusia, Joan|||0000-0003-0164-2737
Gargallo-Garriga, Albert|||0000-0002-7536-2888
Granda, Víctor|||0000-0002-0469-1991
Bourtsoukidis, Efstratios|||0000-0001-5578-9414
Williams, Jonathan|||0000-0001-9421-1703
Seco, Roger|||0000-0002-2078-9956
Cappellin, L.
Werner, Christiane|||0000-0002-7676-9057
De Gouw, J.
Peñuelas, Josep|||0000-0002-7215-0150
author_role author
author2 Filella, Iolanda|||0000-0001-6262-5733
Llusia, Joan|||0000-0003-0164-2737
Gargallo-Garriga, Albert|||0000-0002-7536-2888
Granda, Víctor|||0000-0002-0469-1991
Bourtsoukidis, Efstratios|||0000-0001-5578-9414
Williams, Jonathan|||0000-0001-9421-1703
Seco, Roger|||0000-0002-2078-9956
Cappellin, L.
Werner, Christiane|||0000-0002-7676-9057
De Gouw, J.
Peñuelas, Josep|||0000-0002-7215-0150
author2_role author
author
author
author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv VOC
PTR-MSPTR-TOF-MS
Quadrupole
Time of flight
Compound assignment
topic VOC
PTR-MSPTR-TOF-MS
Quadrupole
Time of flight
Compound assignment
description The richness of measurements obtained by Proton-Transfer Reactions Mass Spectrometry (PTR-MS) has opened a new paradigm for the quantification of volatile organic compounds (VOCs). A wide range of compounds can be monitored, however, each detected signal is subject to a compound assignment instead of actual identification because PTR techniques are mass-selective and isomers cannot be separately measured. Thus, rapid development in the field requests continued community efforts to identify compounds. In this study we have reviewed the available literature and created a master compound assignment guide called GLOVOCS that can be referred to by PTR-MS practitioners. GLOVOCS is aimed to help in advancing science of VOCs by facilitating the research of multiple groups using PTR-MS to monitor VOCs and to disentangle the physical, chemical and biological mechanisms underlying their production, emission and impact on environment and organisms from bacteria to humans. The guide is freely accessible at http://glovocs.creaf.cat as a collaborative tool, where users can both consult and contribute to the identification of VOCs by providing possible candidates for all chemical formulas from 18 to 330 atomic mass units. When available, we indicate if there is evidence for biogenic or anthropogenic VOC origin, as well as grouping the compounds based on the Classyfire chemotaxonomic classification (Djoumbou Feunang et al., 2016). While GLOVOCS aims to facilitate the first assessment and consistent classification of compounds, we highly recommend further cross-validation for verifying compounds when using PTR-MS techniques.
publishDate 2021
dc.date.none.fl_str_mv 2
2021-01-01
2021
2021-01-01
dc.type.none.fl_str_mv Article
http://purl.org/coar/resource_type/c_6501
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://ddd.uab.cat/record/232635
https://dx.doi.org/urn:doi:10.1016/j.atmosenv.2020.117929
url https://ddd.uab.cat/record/232635
https://dx.doi.org/urn:doi:10.1016/j.atmosenv.2020.117929
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv European Commission https://doi.org/10.13039/501100000780 610028
Agencia Estatal de Investigación https://doi.org/10.13039/501100011033 PID2019-110521GB-I00
Agència de Gestió d'Ajuts Universitaris i de Recerca https://doi.org/10.13039/501100003030 2017/SGR-1005
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
https://creativecommons.org/licenses/by-nc-nd/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
https://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Dipòsit Digital de Documents de la UAB
instname:Universitat Autònoma de Barcelona
instname_str Universitat Autònoma de Barcelona
reponame_str Dipòsit Digital de Documents de la UAB
collection Dipòsit Digital de Documents de la UAB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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