Naslov
Prediction of diesel fuel properties by vibrational spectroscopy using multivariate analysis

Autori
Marinović, Slavica ; Krištović, Marko ; Špehar, Branka ; Rukavina, Vinko ; Jukić, Ante

Izvornik
Journal of analytical chemistry (1061-9348) 67 (2012), 12; 939-949

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
FTIR-ATR ; FT-Raman ; diesel fuel ; multivariate calibration ; PLS

Sažetak
Partial least squares regression (PLS) calibration models based on Fourier transform infrared (FTIR-ATR) and Raman spectra (FT-Raman) were applied for the rapid and accurate simultaneous determination of the main properties of diesel fuels. Training sets were composed of over ninety commercial diesel fuel samples. The methods use a baseline-uncorrected, raw FTIR-ATR and FT-Raman spectra. Two spectral regions were studied: full spectral region and “fingerprint” region. The models were validated using the cross-validation process. Based on the correlation coefficient and root mean square error of cross validation (RMSECV) values the both developed calibration models, PLS/FTIR-ATR and PLS/FT-Raman, were very accurate and comparable with standard testing methods. The following diesel fuel properties may be confidently estimated: cetane number, cetane index, density, viscosity, distillation temperatures at 10 % (T10), 50% (T50) and 90% (T90) recovery, as well as the contents of total aromatics and polycyclic aromatic hydrocarbons. The PLS/FTIR-ATR model using full spectral region displayed slightly better performances with the most of the correlation coefficient values above 0.98.

Izvorni jezik
Engleski

Znanstvena područja
Kemijsko inženjerstvo

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