Proton NMR Analysis of Octane Number for Motor Gasoline

Ichikawa, Masatoshi; Nonaka, N.; Amano, H.; Takada, I.; Ishimori, S.

doi:10.1366/0003702914336886

Cited by 11 publications

(3 citation statements)

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“…2,3,24 NMR has also become an indispensable tool for the lignin chemist. [25][26][27][28][29][30][31] Proton QNMR has been applied to determine "octane number" in gasoline, 32,33 active ingredients in pharmaceutical formulations, 34,35 analysis of organic osmolytes and their metabolites in crude plant tissue extracts, 36 determination of intracellular pH, 37 and in polymer chemistry to determine acrylic unsaturation in ultraviolet light-curable resins. 38 Quantitative 1 H NMR has been used to characterize colon tumors, 39 microbial extracts, 40 polyethylene, 41 poly(ethylene glycol)s, 42 starches, 43 peroxidation of lipoproteins, 44 characterization of block copolymers, 45 and quantitation of brain water and cerebral metabolites.…”

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confidence: 99%

Method Performance and Validation for Quantitative Analysis by ¹H and ³¹P NMR Spectroscopy. Applications to Analytical Standards and Agricultural Chemicals

Maniara¹,

Rajamoorthi²,

Rajan³

et al. 1998

Anal. Chem.

188

129

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Nuclear magnetic resonance (NMR) can be used to provide an independent and intrinsically reliable determination of chemical purity. Unlike chromatography, it is possible to employ a universal reference standard as an internal standard for the majority of chemical products assayed by quantitative NMR (QNMR). This is possible because the NMR response can be made the same for all chemical components, including the internal standard, by optimizing certain instrumental parameters. Experiments were performed to validate the quantitative NMR method described in this paper for the analysis of organic chemicals. Experimental precision, accuracy, specificity, linearity, limits of detection and quantitation, and ruggedness were systematically addressed, and system suitability criteria were established. The level of the major chemical ingredient can be determined with accuracy and precision significantly better than 1%, and impurities may be quantified at the 0.1% level or below. Thus, QNMR rivals chromatography in sensitivity, speed, precision, and accuracy, while avoiding the need for a reference standard for each analyte. Examples are given of (1)H and (31)P NMR used for quantitative analysis of agricultural chemicals, and a method for characterization of analytical standards is presented.

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confidence: 99%

Method Performance and Validation for Quantitative Analysis by ¹H and ³¹P NMR Spectroscopy. Applications to Analytical Standards and Agricultural Chemicals

Maniara¹,

Rajamoorthi²,

Rajan³

et al. 1998

Anal. Chem.

188

129

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“…NMR has previously been applied to link chemical structures within fuels to fuel properties. Table S1 in the Supporting Information, − provides a bibliography of key references where properties important to fossil fuel production and performance, such as ignition characteristics, physical properties, distillation temperatures, soot, and several others, are related using mathematical models to resonances observed in one-dimensional (1-D) 1 H, 13 C, or two-dimensional (2-D) 1 H– 13 C HSQC NMR spectra. Establishing these mathematical relationships is possible because 13 C and 1 H NMR provide detailed, molecular-level information about a substance using very small samples.…”

Section: Introductionmentioning

confidence: 99%

Methodology for the Development of Empirical Models Relating ¹³C NMR Spectral Features to Fuel Properties

et al. 2020

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Effective formulation of new gasoline or diesel fuels for internal combustion engines would benefit from the development of reliable models for predicting key fuel properties based on a set of molecular descriptors obtained from a single measurement. This is particularly relevant in the case of renewable fuels, where the available fuel sample quantity may be limited. In this work, we present a statistically based methodology for building empirical models to predict multiple properties from onedimensional 13 C nuclear magnetic resonance (NMR) spectra measured on around 200 μL of a liquid fuel. NMR spectra contain information about the molecular composition of a sample and the carbon types and molecular substructures therein. Our approach uses this information to build sparse, interpretable models, where the predicted properties are linked to specific molecular features. The approach takes into consideration the constrained nature of the features making up the one-dimensional NMR spectrum, which, after standardization, represents a relative fuel composition. We point to the limitations in interpretability that arise when building this type of empirical predictive model and suggest how these limitations may be diminished. Among the many properties important for maximizing engine performance and minimizing emissions, we build models that predict derived cetane number and distillation temperatures, as these are of particular interest because of their links to fuel economy, drivability, and engine-out emissions. The results suggest that the properties of interest may be impacted by only a few of the 27 13 C NMR regions represented in the data, pointing to new directions for further testing in the development of improved fuels.

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“…A fuel produced from ASRs shows a different composition than conventional fuels. Gasoline is traditionally mainly composed of paraffins (30–70%) and aromatics (20–45%), with the remaining molecules being olefins (5–20%). , In ASRs, a higher amount of olefins (around 30%) than the limit requested by the European Directive 2009/30/EC is induced by straight polymers, such as PE or PP. , This limit is required as a result of the formation of aromatic ring soot particle emissions and butadiene, which is registered as a toxic substance …”

Section: Introductionmentioning

confidence: 99%

Ignition Study of an Oxygenated and High-Alkene Light Petroleum Fraction Produced from Automotive Shredder Residues

et al. 2019

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Waste to energy is a key driver to achieve a clean and virtuous renewable cycle. Among others, the processes to convert organic matter in wastes from automotive residues, mainly composed of rubbers and foams [ethylene propylene diene monomer (EPDM) and polyurethane (PUR)], polyolefin plastics [polypropylene (PP) and polyethylene (PE)], styrenic plastics [acrylonitrile butadiene styrene (ABS) and polystyrene (PS)], and other thermoplastics [polyvinyl chloride (PVC) and polycarbonate (PC)], into a liquid fuel are now reliable. This new, atypical, and uncharted fuel is expected to emit large levels of pollutants, bringing new challenges that must be resolved by the combustion community. Advanced combustion modes appear to be a solution to enhance the efficiency and cutoff the NO x and soot particle emissions. The present paper addresses the scarcity of experimental data by investigating the autoignition in a rapid compression machine. The pressure and temperature were swept from 10 to 20 bar and from 700 to 880 K, respectively, and the equivalence ratio was equal to 0.5. These conditions match with the homogeneous charge compression ignition (HCCI) mode operating with exhaust gas recirculation, especially for the low to intermediate (intermediate to high) temperature (pressure). The studied fuel is the light fraction of the synthetic crude oil, described by high-alkene and high-oxygenate levels. Several specificities have been detected: a limited lowtemperature reactivity and a low negative temperature coefficient. Combustion simulation will be carried out in further work to determine to what extent advanced combustion modes will play a role to achieve a clean combustion in a waste-to-energy perspective.

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Proton NMR Analysis of Octane Number for Motor Gasoline

Cited by 11 publications

References 1 publication

Method Performance and Validation for Quantitative Analysis by ¹H and ³¹P NMR Spectroscopy. Applications to Analytical Standards and Agricultural Chemicals

Method Performance and Validation for Quantitative Analysis by ¹H and ³¹P NMR Spectroscopy. Applications to Analytical Standards and Agricultural Chemicals

Methodology for the Development of Empirical Models Relating ¹³C NMR Spectral Features to Fuel Properties

Ignition Study of an Oxygenated and High-Alkene Light Petroleum Fraction Produced from Automotive Shredder Residues

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Proton NMR Analysis of Octane Number for Motor Gasoline

Cited by 11 publications

References 1 publication

Method Performance and Validation for Quantitative Analysis by 1H and 31P NMR Spectroscopy. Applications to Analytical Standards and Agricultural Chemicals

Method Performance and Validation for Quantitative Analysis by 1H and 31P NMR Spectroscopy. Applications to Analytical Standards and Agricultural Chemicals

Methodology for the Development of Empirical Models Relating 13C NMR Spectral Features to Fuel Properties

Ignition Study of an Oxygenated and High-Alkene Light Petroleum Fraction Produced from Automotive Shredder Residues

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Product

Resources

About

Method Performance and Validation for Quantitative Analysis by ¹H and ³¹P NMR Spectroscopy. Applications to Analytical Standards and Agricultural Chemicals

Method Performance and Validation for Quantitative Analysis by ¹H and ³¹P NMR Spectroscopy. Applications to Analytical Standards and Agricultural Chemicals

Methodology for the Development of Empirical Models Relating ¹³C NMR Spectral Features to Fuel Properties