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Revealing the reactivity of individual chemical entities in complex mixtures : the chemistry behind bio-oil upgrading

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Palacio Lozano, Diana Catalina, Jones, Hugh E., Gavard, Remy, Thomas, Mary J., Ramírez, Claudia , Wootton, Christopher, Sarmiento Chaparro, José Aristóbulo, O’Connor, Peter B., Spencer, Simon E. F., Rossell, David, Mejia-Ospino, Enrique, Witt, Matthias and Barrow, Mark P. (2022) Revealing the reactivity of individual chemical entities in complex mixtures : the chemistry behind bio-oil upgrading. Analytical Chemistry, 94 (21). pp. 7536-7544. doi:10.1021/acs.analchem.2c00261

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Official URL: https://doi.org/10.1021/acs.analchem.2c00261

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Abstract

Bio-oils are precursors for biofuels but are highly corrosive necessitating further upgrading. Furthermore, bio-oil samples are highly complex and represent a broad range of chemistries. They are complex mixtures not simply because of the large number of poly-oxygenated compounds but because each composition can comprise many isomers with multiple functional groups. The use of hyphenated ultrahigh-resolution mass spectrometry affords the ability to separate isomeric species of complex mixtures. Here, we present for the first time, the use of this powerful analytical technique combined with chemical reactivity to gain greater insights into the reactivity of the individual isomeric species of bio-oils. A pyrolysis bio-oils and its esterified bio-oil were analyzed using gas chromatography coupled to Fourier transform ion cyclotron resonance mass spectrometry, and in-house software (KairosMS) was used for fast comparison of the hyphenated data sets. The data revealed a total of 10,368 isomers in the pyrolysis bio-oil and an increase to 18,827 isomers after esterification conditions. Furthermore, the comparison of the isomeric distribution before and after esterification provide new light on the reactivities within these complex mixtures; these reactivities would be expected to correspond with carboxylic acid, aldehyde, and ketone functional groups. Using this approach, it was possible to reveal the increased chemical complexity of bio-oils after upgrading and target detection of valuable compounds within the bio-oils. The combination of chemical reactions alongside with in-depth molecular characterization opens a new window for the understanding of the chemistry and reactivity of complex mixtures.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
T Technology > TP Chemical technology
Divisions: Faculty of Science, Engineering and Medicine > Science > Chemistry
Faculty of Science, Engineering and Medicine > Science > Statistics
SWORD Depositor: Library Publications Router
Library of Congress Subject Headings (LCSH): Biomass energy -- Research, Reactivity (Chemistry)
Journal or Publication Title: Analytical Chemistry
Publisher: American Chemical Society (ACS)
ISSN: 1520-6882
Official Date: 31 May 2022
Dates:
DateEvent
31 May 2022Published
16 May 2022Available
28 April 2022Accepted
Volume: 94
Number: 21
Page Range: pp. 7536-7544
DOI: 10.1021/acs.analchem.2c00261
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Copyright Holders: Copyright © 2022 The Authors. Published by American Chemical Society
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
275910721Newton Fundhttp://dx.doi.org/10.13039/100010897
FP44842496-2016Departamento Administrativo de Ciencia, Tecnología e Innovación (COLCIENCIAS)http://dx.doi.org/10.13039/100007637
EP/L015307/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
RyC-2015-18544[MINECO] Ministerio de Economía y Competitividadhttp://dx.doi.org/10.13039/501100003329
Ayudas investigación cientifica Big DataFundación BBVAhttp://dx.doi.org/10.13039/100007406
Programa Estatal I + D + i[MINECO] Ministerio de Economía y Competitividadhttp://dx.doi.org/10.13039/501100003329
ECF-2020-393Leverhulme Trusthttp://dx.doi.org/10.13039/501100000275
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