Establishing Quantitative Structure−Property Relationships (QSPR) of Diesel Samples by Proton-NMR & Multiple Linear Regression (MLR) Analysis

• Published in: Energy & fuels 2001-07, Vol.15 (4), p.943-948
• Main Authors: Kapur, G. S, Ecker, A, Meusinger, R
• Format: Article
• Language: English
• Subjects: Applied sciences; Crude oil, natural gas and petroleum products; Energy; Exact sciences and technology; Fuels; Petroleum products, gas and fuels. Motor fuels, lubricants and asphalts
• ISSN: 0887-0624; 1520-5029
• DOI: 10.1021/ef010021u

The relationships between the structural parameters of diesel samples as observed by 1H NMR spectroscopy have been established with their physicochemical properties using multiple linear regression (MLR). About 60 commercial diesel samples were taken up for this study and their various physicochemical properties were determined using the standard IP, DIN, or ISO methods. The properties included density, cetane number, cetane index, viscosity, sulfur content, final boiling point, and the percentage of volume distillable till 350 °C. The 1H NMR spectra of the diesel samples were correlated with the properties using stepwise multiple linear regression, and resulted in high correlations. The method allows for the determination of about 7 properties of commercial diesel sample from a single 1H NMR spectrum. The present model is restrained to similar types of diesel samples, when intend to be used for predictive purposes. The presence of low levels of diesel additives (like cetane improvers or pour point depressant, etc.), which are not detectable by NMR, also pose limitation to the method, as emerged from the present feasibility study.