Infrared spectroscopy quantification of functional carbon groups in kerogens and coals: A calibration procedure
International audience The determination of the abundances of the CH x , C=O and aromatic groups in chondritic Insoluble Organic Matter (IOM) and coals by Infrared (IR) spectroscopy is a challenging issue due to insufficient knowledge on the absorption cross-sections and their sensitivity to the mol...
Published in: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
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Main Authors: | , , , , , , , , , , |
Other Authors: | , , , , , , , , , , , , , |
Format: | Article in Journal/Newspaper |
Language: | English |
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HAL CCSD
2021
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Online Access: | https://insu.hal.science/insu-03208201 https://insu.hal.science/insu-03208201/document https://insu.hal.science/insu-03208201/file/Phan-SpectrochimicaActa-2021-HAL.pdf https://doi.org/10.1016/j.saa.2021.119853 |
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ftinsu:oai:HAL:insu-03208201v1 |
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record_format |
openpolar |
institution |
Open Polar |
collection |
Institut national des sciences de l'Univers: HAL-INSU |
op_collection_id |
ftinsu |
language |
English |
topic |
Infrared spectroscopy Nuclear magnetic resonance (NMR) Kerogens Coals Insoluble organic matter Chondrites Composition [CHIM.ORGA]Chemical Sciences/Organic chemistry |
spellingShingle |
Infrared spectroscopy Nuclear magnetic resonance (NMR) Kerogens Coals Insoluble organic matter Chondrites Composition [CHIM.ORGA]Chemical Sciences/Organic chemistry Phan, van T.H. Quirico, Eric Beck, Pierre Le Brech, Yann Jovanovic, Lora Le Guillou, Corentin Bernard, Sylvain Bonal, Lydie Carrasco, Nathalie Gautier, Thomas Raya, Jesus Infrared spectroscopy quantification of functional carbon groups in kerogens and coals: A calibration procedure |
topic_facet |
Infrared spectroscopy Nuclear magnetic resonance (NMR) Kerogens Coals Insoluble organic matter Chondrites Composition [CHIM.ORGA]Chemical Sciences/Organic chemistry |
description |
International audience The determination of the abundances of the CH x , C=O and aromatic groups in chondritic Insoluble Organic Matter (IOM) and coals by Infrared (IR) spectroscopy is a challenging issue due to insufficient knowledge on the absorption cross-sections and their sensitivity to the molecular environment. Here, we report a calibration approach based on a 13 C synthetic model material whose composition was unambiguously determined by Direct-Pulse/Magic Angle Spinning Nuclear Magnetic Resonance (DP/MAS NMR). Ratios of the cross-sections of the CH x , C=O and aromatic groups have been determined, and the method has been applied to IOM samples extracted from four chondrites as Orgueil (CI), Murchison (CM), Tagish Lake (C2-ungrouped) and EET 92042 (CR), and to a series of coals. The estimate of the aliphatic to aromatic carbon ratio (n CHx/ n Aro ) in IOM samples from Orgueil, Murchison and Tagish Lake chondrites is in good agreement with Single-Pulse/NMR estimates earlier published, and is lower by a factor of 1.3 in the case of the CR chondrite EET 92042 (but the error bars overlap). In contrast, the aliphatic to carbonyl ratio (n CHx /n C=O ) is overestimated for the four chondrites. These discrepancies are likely due to the control of the absorption cross-section of the C=O and C=C bonds by the local molecular environment. Regarding coals, the use of published NMR analyses has brought to light that the integrated cross-section ratio A CHx /A Aro varies with the vitrinite reflectance over an order of magnitude. Here as well, the local oxygen speciation plays a critical control in AAro, which decreases with increasing the vitrinite reflectance. We provide an analytical law that links A CHx /A Aro and vitrinite reflectance, which will allow the determination of n CHx /n Aro for any coal sample, provided its vitrinite reflectance is known. |
author2 |
Institut de Planétologie et d'Astrophysique de Grenoble (IPAG) Centre National d'Études Spatiales Toulouse (CNES)-Centre National de la Recherche Scientifique (CNRS)-Observatoire des Sciences de l'Univers de Grenoble (OSUG ) Institut national des sciences de l'Univers (INSU - CNRS)-Université Savoie Mont Blanc (USMB Université de Savoie Université de Chambéry )-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Université Grenoble Alpes (UGA)-Météo-France-Institut national des sciences de l'Univers (INSU - CNRS)-Université Savoie Mont Blanc (USMB Université de Savoie Université de Chambéry )-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Université Grenoble Alpes (UGA)-Météo-France Laboratoire Réactions et Génie des Procédés (LRGP) Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS) PLANETO - LATMOS Laboratoire Atmosphères, Milieux, Observations Spatiales (LATMOS) Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut national des sciences de l'Univers (INSU - CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut national des sciences de l'Univers (INSU - CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS) Unité Matériaux et Transformations - UMR 8207 (UMET) Centrale Lille-Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE) Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC) Muséum national d'Histoire naturelle (MNHN)-Institut de recherche pour le développement IRD : UR206-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS) Institut de Chimie de Strasbourg Université de Strasbourg (UNISTRA)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS) |
format |
Article in Journal/Newspaper |
author |
Phan, van T.H. Quirico, Eric Beck, Pierre Le Brech, Yann Jovanovic, Lora Le Guillou, Corentin Bernard, Sylvain Bonal, Lydie Carrasco, Nathalie Gautier, Thomas Raya, Jesus |
author_facet |
Phan, van T.H. Quirico, Eric Beck, Pierre Le Brech, Yann Jovanovic, Lora Le Guillou, Corentin Bernard, Sylvain Bonal, Lydie Carrasco, Nathalie Gautier, Thomas Raya, Jesus |
author_sort |
Phan, van T.H. |
title |
Infrared spectroscopy quantification of functional carbon groups in kerogens and coals: A calibration procedure |
title_short |
Infrared spectroscopy quantification of functional carbon groups in kerogens and coals: A calibration procedure |
title_full |
Infrared spectroscopy quantification of functional carbon groups in kerogens and coals: A calibration procedure |
title_fullStr |
Infrared spectroscopy quantification of functional carbon groups in kerogens and coals: A calibration procedure |
title_full_unstemmed |
Infrared spectroscopy quantification of functional carbon groups in kerogens and coals: A calibration procedure |
title_sort |
infrared spectroscopy quantification of functional carbon groups in kerogens and coals: a calibration procedure |
publisher |
HAL CCSD |
publishDate |
2021 |
url |
https://insu.hal.science/insu-03208201 https://insu.hal.science/insu-03208201/document https://insu.hal.science/insu-03208201/file/Phan-SpectrochimicaActa-2021-HAL.pdf https://doi.org/10.1016/j.saa.2021.119853 |
genre |
Tagish |
genre_facet |
Tagish |
op_source |
ISSN: 1386-1425 EISSN: 1873-3557 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-.] https://insu.hal.science/insu-03208201 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-.], 2021, 259 (October), pp.119853. ⟨10.1016/j.saa.2021.119853⟩ |
op_relation |
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2021.119853 insu-03208201 https://insu.hal.science/insu-03208201 https://insu.hal.science/insu-03208201/document https://insu.hal.science/insu-03208201/file/Phan-SpectrochimicaActa-2021-HAL.pdf doi:10.1016/j.saa.2021.119853 |
op_rights |
info:eu-repo/semantics/OpenAccess |
op_doi |
https://doi.org/10.1016/j.saa.2021.119853 |
container_title |
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
container_volume |
259 |
container_start_page |
119853 |
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1796932681011822592 |
spelling |
ftinsu:oai:HAL:insu-03208201v1 2024-04-21T08:12:35+00:00 Infrared spectroscopy quantification of functional carbon groups in kerogens and coals: A calibration procedure Phan, van T.H. Quirico, Eric Beck, Pierre Le Brech, Yann Jovanovic, Lora Le Guillou, Corentin Bernard, Sylvain Bonal, Lydie Carrasco, Nathalie Gautier, Thomas Raya, Jesus Institut de Planétologie et d'Astrophysique de Grenoble (IPAG) Centre National d'Études Spatiales Toulouse (CNES)-Centre National de la Recherche Scientifique (CNRS)-Observatoire des Sciences de l'Univers de Grenoble (OSUG ) Institut national des sciences de l'Univers (INSU - CNRS)-Université Savoie Mont Blanc (USMB Université de Savoie Université de Chambéry )-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Université Grenoble Alpes (UGA)-Météo-France-Institut national des sciences de l'Univers (INSU - CNRS)-Université Savoie Mont Blanc (USMB Université de Savoie Université de Chambéry )-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Université Grenoble Alpes (UGA)-Météo-France Laboratoire Réactions et Génie des Procédés (LRGP) Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS) PLANETO - LATMOS Laboratoire Atmosphères, Milieux, Observations Spatiales (LATMOS) Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut national des sciences de l'Univers (INSU - CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut national des sciences de l'Univers (INSU - CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS) Unité Matériaux et Transformations - UMR 8207 (UMET) Centrale Lille-Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE) Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC) Muséum national d'Histoire naturelle (MNHN)-Institut de recherche pour le développement IRD : UR206-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS) Institut de Chimie de Strasbourg Université de Strasbourg (UNISTRA)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS) 2021-04 https://insu.hal.science/insu-03208201 https://insu.hal.science/insu-03208201/document https://insu.hal.science/insu-03208201/file/Phan-SpectrochimicaActa-2021-HAL.pdf https://doi.org/10.1016/j.saa.2021.119853 en eng HAL CCSD Elsevier info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2021.119853 insu-03208201 https://insu.hal.science/insu-03208201 https://insu.hal.science/insu-03208201/document https://insu.hal.science/insu-03208201/file/Phan-SpectrochimicaActa-2021-HAL.pdf doi:10.1016/j.saa.2021.119853 info:eu-repo/semantics/OpenAccess ISSN: 1386-1425 EISSN: 1873-3557 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-.] https://insu.hal.science/insu-03208201 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-.], 2021, 259 (October), pp.119853. ⟨10.1016/j.saa.2021.119853⟩ Infrared spectroscopy Nuclear magnetic resonance (NMR) Kerogens Coals Insoluble organic matter Chondrites Composition [CHIM.ORGA]Chemical Sciences/Organic chemistry info:eu-repo/semantics/article Journal articles 2021 ftinsu https://doi.org/10.1016/j.saa.2021.119853 2024-04-05T00:36:09Z International audience The determination of the abundances of the CH x , C=O and aromatic groups in chondritic Insoluble Organic Matter (IOM) and coals by Infrared (IR) spectroscopy is a challenging issue due to insufficient knowledge on the absorption cross-sections and their sensitivity to the molecular environment. Here, we report a calibration approach based on a 13 C synthetic model material whose composition was unambiguously determined by Direct-Pulse/Magic Angle Spinning Nuclear Magnetic Resonance (DP/MAS NMR). Ratios of the cross-sections of the CH x , C=O and aromatic groups have been determined, and the method has been applied to IOM samples extracted from four chondrites as Orgueil (CI), Murchison (CM), Tagish Lake (C2-ungrouped) and EET 92042 (CR), and to a series of coals. The estimate of the aliphatic to aromatic carbon ratio (n CHx/ n Aro ) in IOM samples from Orgueil, Murchison and Tagish Lake chondrites is in good agreement with Single-Pulse/NMR estimates earlier published, and is lower by a factor of 1.3 in the case of the CR chondrite EET 92042 (but the error bars overlap). In contrast, the aliphatic to carbonyl ratio (n CHx /n C=O ) is overestimated for the four chondrites. These discrepancies are likely due to the control of the absorption cross-section of the C=O and C=C bonds by the local molecular environment. Regarding coals, the use of published NMR analyses has brought to light that the integrated cross-section ratio A CHx /A Aro varies with the vitrinite reflectance over an order of magnitude. Here as well, the local oxygen speciation plays a critical control in AAro, which decreases with increasing the vitrinite reflectance. We provide an analytical law that links A CHx /A Aro and vitrinite reflectance, which will allow the determination of n CHx /n Aro for any coal sample, provided its vitrinite reflectance is known. Article in Journal/Newspaper Tagish Institut national des sciences de l'Univers: HAL-INSU Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 259 119853 |