Evaluations of weathering of polar and nonpolar petroleum components in a simulated freshwater–oil spill by Orbitrap and Fourier transform ion cyclotron resonance mass spectrometry

Ajaero, Chukwuemeka; Meulen, Ian Vander; Heshka, Nicole E.; Xin, Qin; McMartin, Dena W.; Peru, Kerry M.; Chen, Huan; McKenna, Amy M.; Reed, Kiaura; Headley, John V.

doi:https://open-science.canada.ca/handle/123456789/2507

Evaluations of weathering of polar and nonpolar petroleum components in a simulated freshwater–oil spill by Orbitrap and Fourier transform ion cyclotron resonance mass spectrometry

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dc.contributor.author: Ajaero, Chukwuemeka; Meulen, Ian Vander; Heshka, Nicole E.; Xin, Qin; McMartin, Dena W.; Peru, Kerry M.; Chen, Huan; McKenna, Amy M.; Reed, Kiaura; Headley, John V.
dc.date.accepted: 2024-03-25
dc.date.accessioned: 2024-05-22T14:25:21Z
dc.date.available: 2024-05-22T14:25:21Z
dc.date.issued: 2024-04-08
dc.date.submitted: 2023-12-15
dc.description.abstract - en: The comprehensive chemical characterization of crude oil is important for evaluation of the transformation and fate of components in the environment. Molecular-level speciation of naphthenic acid fraction compounds (NAFCs) was investigated in a meso-scale spill tank using both negative-ion electrospray ionization (ESI) Orbitrap mass spectrometry (MS) and positive-ion atmospheric pressure photoionization Fourier transform-ion cyclotron resonance mass spectrometry (APPI-FT-ICR-MS). Both ionization techniques are coupled to high-resolution mass spectrometric detectors (ESI: Orbitrap MS; APPI: FT-ICR MS at 9.4 tesla), enabling insight into the behavior and fate of petrogenic compounds during a simulated freshwater crude oil spill. Negative-ion ESI Orbitrap-MS reveals that oxygen-containing (Ox) classes are detected early in the spill, whereby species with more oxygen per molecule evolve later in the simulated spill. The O2-containing species gradually decreased in relative abundance while O3 and O4 species increased in relative abundance throughout the simulated spill, which could correspond to a relative degree of oxygen incorporation. Nonpolar speciation by positive-ion APPI 9.4 tesla FT-ICR-MS allowed for the identification of water-soluble nonpolar and less polar acidic species. Molecular level graphical representation of elemental compositions derived from simulated spill water-soluble and oil-soluble species suggest that biological activity is the primary degradation mechanism, and that biodegradation was the dominant mechanism based on an the negative-ion ESI Orbitrap-MS results.
dc.description.fosrcfull - en: This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Energy Fuels, Copyright © 2024 The Authors, after peer review. To access the final edited and published work see <a href="https://doi.org/10.1021/acs.energyfuels.3c04994">https://doi.org/10.1021/acs.energyfuels.3c04994</a>.
dc.description.fosrcfull-fosrctranslation - fr: Ce document est la version non éditée d'un travail soumis par l'auteur qui a été accepté pour publication dans Energy Fuels, Copyright © 2024 les auteurs, après évaluation par les pairs. Pour accéder au travail final édité et publié, voir <a href="https://doi.org/10.1021/acs.energyfuels.3c04994">https://doi.org/10.1021/acs.energyfuels.3c04994</a>.
dc.identifier.issn: 0887-0624; 1520-5029
dc.identifier.uri: https://open-science.canada.ca/handle/123456789/2507
dc.language.iso: en
dc.publisher: American Chemical Society
dc.relation.isreplacedby: https://doi.org/10.1021/acs.energyfuels.3c04994
dc.rights - en: Open Government Licence - Canada
dc.rights.openaccesslevel - en: Green
dc.rights.openaccesslevel - fr: Vert
dc.subject - en: Nature and environment; Science and technology
dc.subject - fr: Nature et environnement; Sciences et technologie
dc.subject.en - en: Nature and environment; Science and technology
dc.subject.fr - fr: Nature et environnement; Sciences et technologie
dc.title - en: Evaluations of weathering of polar and nonpolar petroleum components in a simulated freshwater–oil spill by Orbitrap and Fourier transform ion cyclotron resonance mass spectrometry
dc.type - en: Submitted manuscript
dc.type - fr: Manuscrit soumis
local.article.journalissue: 8
local.article.journaltitle: Energy Fuels
local.article.journalvolume: 38
local.pagination: 30 pages
local.peerreview - en: No
local.peerreview - fr: Non

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