Using Compact Proton Nuclear Magnetic Resonance at 80 MHz and Vibrational Spectroscopies and Data Fusion for Research Octane Number and Gasoline Additive Determination
In: Energy & Fuels, Jg. 34 (2020-01-16), Heft 1, S. 103-110
serialPeriodical
Zugriff:
Commercial fuels are characterized by parameters, such as research octane number and contents of additives, such as ethanol, ethyl-t-butyl ether, ethyl-tert-methyl ether, olefins, etc. For fast and easy parameter determination without the need for sample preparation, we used compact and benchtop near-infrared (NIR), proton nuclear magnetic resonance (1H NMR) at 80 MHz, and two Raman spectrometers to predict selected relevant fuel parameters of 179 samples known from CFR motor and norm-compliant analyses. Repeatability and reproducibility criteria according to ASTM and ISO norms served as goodness of prediction measures. The prediction relied on partial least squares regression type 1 yielding one target parameter and type 2 yielding simultaneously ntarget values. While PLS-1 provided more accurate results, PLS-2 might be further applicable to RON and oxygenated additive content determination. Among the methods applied, benchtop Raman and 1H NMR performed best. Low-, mid-, and high-level data fusion were applied to transform pretreated subspectra from up to three individual techniques to result in pseudo-spectra, combined score matrices, or decision models, which further improved the accuracy of the RON prediction. Best results for RON were obtained with mid-level fusion of NIR, NMR, and Raman data yielding 63% of the predicted values within reproducibility of 0.2 and up to 97% within repeatability of 0.7 RON.
Titel: |
Using Compact Proton Nuclear Magnetic Resonance at 80 MHz and Vibrational Spectroscopies and Data Fusion for Research Octane Number and Gasoline Additive Determination
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Autor/in / Beteiligte Person: | Legner, Robin ; Voigt, Melanie ; Wirtz, Alexander ; Friesen, Anatoli ; Haefner, Simon ; Jaeger, Martin |
Link: | |
Zeitschrift: | Energy & Fuels, Jg. 34 (2020-01-16), Heft 1, S. 103-110 |
Veröffentlichung: | 2020 |
Medientyp: | serialPeriodical |
ISSN: | 0887-0624 (print) ; 1520-5029 (print) |
DOI: | 10.1021/acs.energyfuels.9b02944 |
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