Infrared spectroscopy quantification of functional carbon groups in kerogens and coals: A calibration procedure
The determination of the abundances of the CHx, 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. Her...
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ftunivlilleoa:oai:lilloa.univ-lille.fr:20.500.12210/57869 2023-12-31T10:23:32+01:00 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 Université de Lille CNRS INRA ENSCL Institut de Planétologie et d'Astrophysique de Grenoble IPAG Unité Matériaux et Transformations (UMET) - UMR 8207 Laboratoire Réactions et Génie des Procédés LRGP PLANETO - LATMOS Institut de minéralogie, de physique des matériaux et de cosmochimie IMPMC Institut de Chimie de Strasbourg 2021-11-22T12:51:14Z application/octet-stream https://hdl.handle.net/20.500.12210/57869 Anglais eng Elsevier BV 10.1016/j.saa.2021.119853 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-.] Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy http://hdl.handle.net/20.500.12210/57869 info:eu-repo/semantics/openAccess Article original 2021 ftunivlilleoa https://doi.org/20.500.12210/57869 2023-12-06T17:11:30Z The determination of the abundances of the CHx, 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 13C 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 CHx, 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 (CR2), and to a series of coals. The estimate of the aliphatic to aromatic carbon ratio (nCHx/nAro) 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 (nCHx/nC=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 ACHx/AAro 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 ACHx/AAro and vitrinite reflectance, which will allow the determination of nCHx/nAro for any coal sample, provided its vitrinite reflectance is known. 259; Article in Journal/Newspaper Tagish LillOA (Lille Open Archive - Université de Lille) |
institution |
Open Polar |
collection |
LillOA (Lille Open Archive - Université de Lille) |
op_collection_id |
ftunivlilleoa |
language |
English |
description |
The determination of the abundances of the CHx, 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 13C 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 CHx, 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 (CR2), and to a series of coals. The estimate of the aliphatic to aromatic carbon ratio (nCHx/nAro) 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 (nCHx/nC=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 ACHx/AAro 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 ACHx/AAro and vitrinite reflectance, which will allow the determination of nCHx/nAro for any coal sample, provided its vitrinite reflectance is known. 259; |
author2 |
Université de Lille CNRS INRA ENSCL Institut de Planétologie et d'Astrophysique de Grenoble IPAG Unité Matériaux et Transformations (UMET) - UMR 8207 Laboratoire Réactions et Génie des Procédés LRGP PLANETO - LATMOS Institut de minéralogie, de physique des matériaux et de cosmochimie IMPMC Institut de Chimie de Strasbourg |
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 |
spellingShingle |
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 |
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 |
Elsevier BV |
publishDate |
2021 |
url |
https://hdl.handle.net/20.500.12210/57869 |
genre |
Tagish |
genre_facet |
Tagish |
op_relation |
10.1016/j.saa.2021.119853 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-.] Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy http://hdl.handle.net/20.500.12210/57869 |
op_rights |
info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/20.500.12210/57869 |
_version_ |
1786835254193946624 |