Quantitative NMR Spectroscopy for the Analysis of Fuels: A Case Study of FACE Gasoline F

Andrew D. Ure, John E. O’Brien, Stephen Dooley

Research output: Contribution to journalArticlepeer-review

14 Scopus citations


A detailed experimental methodology is outlined, which allows for the measurement of quantitative 1H and 13C nuclear magnetic resonance (NMR) spectra of liquid hydrocarbons. Optimal experimental conditions are identified, which allow for the collection of entirely quantitative 1H and 13C NMR spectra; the most significant among these are shown to be the choice of solvent and the delay time utilized. A best practice for the interpretation of the measured spectra that utilizes heteronuclear single quantum coherence (HSQC) NMR spectroscopy is outlined. Use of the HSQC method allows for the expeditious determination of fuel-specific integral regions. Importantly, the use of HSQC is shown to be a convenient method for the identification of overlapping peaks. The fidelity of both 1H and 13C NMR spectroscopy for the analysis of liquid fuels is demonstrated through the analysis of a range of reference fuels of known composition. Atom type populations are calculated for the reference fuels using a defined set of operating equations. In general, the NMR spectroscopy measured atom type populations show a strong agreement with the known atom type populations. The uncertainty associated with these measurements is determined to be
Original languageEnglish (US)
Pages (from-to)11741-11756
Number of pages16
JournalEnergy & Fuels
Issue number11
StatePublished - Sep 7 2019
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: Work at Trinity College was funded by Science Foundation Ireland under award 16/ERCD/3685 and also as part of the “Future Fuels” Competitive Center Funding (CCF) program at King Abdullah University of Science and Technology.


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