Multivariate calibration strategy in simultaneous determination of temperature properties of petroleum diesel by near infrared spectrometry

Othman, Abd Rahim and Zain, Sharifuddin Md and Low, Kah Hin (2022) Multivariate calibration strategy in simultaneous determination of temperature properties of petroleum diesel by near infrared spectrometry. Journal of Near Infrared Spectroscopy, 30 (5). pp. 237-245. ISSN 0967-0335, DOI

Full text not available from this repository.


It is essential to control the quality of diesel products so that they comply with relevant fuel specifications, however, the quality assessments rely upon conventional wet chemical analyses that are costly and time consuming. Rapid, simultaneous quality measurement enabling immediate online optimisation for process control and blending offers tremendous cost savings by minimising product quality give-away, shipment demurrage, tank inventory, and laboratory analysis. In this study, the use of near infrared spectroscopy and chemometrics demonstrates a straightforward workflow for simultaneous determination of the petroleum diesel's boiling point at 95% recovery (T95), flash point (FP), cloud point (CP), and cetane index (CI) calibration development. It involved appropriate spectral region selection, calibration/validation set partition, data pre-processing, regression modelling and validation. Based on the calibration and validation results, the supervised learning models that are obtained from a combination region of 4000-4800 cm(-1) on a randomly selected calibration set managed to deliver promising predictive performance in terms of coefficient of determination for prediction (r(P)(2)/T95 >= 0.94, r(P)(2)/FP >= 0.89, r(P)(2)/CP >= 0.89, r(P)(2)/CI >= 0.993), root mean square error of prediction (RMSEP (T95) <= 5.2 degrees C, RMSEP (FP) <= 2.0 degrees C, RMSEP (CP) <= 2.4 degrees C, RMSEP (CI) <= 0.3), and ratio of performance deviation (RPD (T95) >= 3.7, RPD (FP) >= 3.0, RPD (CP) >= 2.9, RPD (CI) >= 11). Regardless of principal component regression or partial least square regression on either the multiplicative scattering corrected spectra or Savitzky Golay second derivative spectra, the developed models met respective ASTM reproducibility requirements, and were considered adequate for immediate quality assessment of diesel.

Item Type: Article
Uncontrolled Keywords: Chemometrics; Diesel fuel; Near infrared; Partial least square regression; Cetane index; Petroleum
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Science > Department of Chemistry
Depositing User: Ms. Juhaida Abd Rahim
Date Deposited: 17 Jul 2023 03:29
Last Modified: 17 Jul 2023 03:29

Actions (login required)

View Item View Item