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Data associated with ‘Molecular Characterization of Strongly and Weakly Interfacially Active Asphaltenes by High-Resolution Mass Spectrometry’
Ballard, Dewi A. and Chacón-Patiño, Martha L. and Qiao, Peiqi and Roberts, Kevin J. and Rae, Robert and Dowding, Peter J. and Xu, Zhenghe and Harbottle, David (2020) Data associated with ‘Molecular Characterization of Strongly and Weakly Interfacially Active Asphaltenes by High-Resolution Mass Spectrometry’. University of Leeds. [Dataset] https://doi.org/10.5518/883
Dataset description
Asphaltenes are a complex mixture of molecular structures with a variety of functionalities, which in turn impacts their physical properties. Discriminating between asphaltenes that are strongly and weakly interfacially active is providing new direction to mitigate asphaltene-related problems. Whole asphaltenes (WA) were extracted from a South American heavy crude oil, further fractionated into interfacially active asphaltenes (IAA) and remaining asphaltenes (RA), and molecularly characterized by positive-ion (+) atmospheric pressure photoionization (APPI) using a 9.4 tesla Fourier transform ion cyclotron mass spectrometer (FT-ICR MS). The IAA fraction was found to contain a greater abundance of heteroatoms with > 50% of IAA containing two or more heteroatoms as compared to ~30% for RA. The IAA fraction was enriched in oxygen containing species, more specifically higher-order Ox and OxSy groups that were predominantly of low DBE. Gas-phase fragmentation of RA and IAA precursor ions (m/z 650) by infrared multiphoton dissociation (IRMPD) revealed an abundance of multi-core motifs in IAA, while RA was found to be a mixture of single-core and multi-core structures. Analysis of the fragmented ions showed a prevalence of nitrogen-containing species of high DBE (aromatic molecular structures), while oxygen-containing species were most likely associated with aliphatic side chains. Extrography fractionation of RA and IAA verified the abundance of multi-core motifs in IAA which were highly-polar and of low DBE and carbon number. These ‘atypical’ structures of IAA are classified as asphaltenes as a result of their functionality and polarity rather than high aromaticity.
| Keywords: | Chemical Engineering | ||||||||
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| Subjects: | H000 - Engineering > H800 - Chemical, process & energy engineering > H810 - Chemical engineering | ||||||||
| Divisions: | Faculty of Engineering and Physical Sciences > School of Chemical and Process Engineering | ||||||||
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| License: | Creative Commons Attribution 4.0 International (CC BY 4.0) | ||||||||
| Date deposited: | 20 Oct 2020 15:28 | ||||||||
| URI: | http://archive.researchdata.leeds.ac.uk/id/eprint/760 | ||||||||
Files
Documentation
Data_description.docx [14kB]  |
Data_description.docx [14kB] 
Data_description.docx [14kB] Data
IAA.csv [4MB] |
IAA_Acetone.csv [4MB] |
IAA_fragments_450mz.csv [458kB] |
IAA_fragments_650mz.csv [772kB] |
IAA_precursors_450mz.csv [49kB] |
IAA_precursors_650mz.csv [34kB] |
IAA_TolTHFMeOH.csv [3MB] |
RA.csv [4MB] |
RA_Acetone.csv [4MB] |
RA_fragments_450mz.csv [328kB] |
RA_fragments_650mz.csv [629kB] |
RA_HepTol.csv [3MB] |
RA_precursors_450mz.csv [28kB] |
RA_precursors_650mz.csv [20kB] |
RA_TolTHFMeOH.csv [3MB] |
WA.csv [5MB] |