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Deconvolution of petroleum mixtures using mid-FTIR analysis and non-negative matrix factorization

Livanos Georgios, Zervakis Michail, Pasadakis Nikos, Karelioti Marouso-Maria, Giakos George C.

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Περίληψη

The aim of this study is to develop an efficient, robust and cost effective methodology capable of both identifying the chemical fractions in complex commercial petroleum products and numerically estimating their concentration within the mixture sample. We explore a methodology based on attenuated total reflectance fourier transform infrared (ATR-FTIR) analytical signals, combined with a modified factorization algorithm to solve this 'mixture problem', first in qualitative and then in quantitative mode. The proposed decomposition approach is self-adapting to data without prior knowledge and is able of accurately estimating the weight contributions of constituents in the entire chemical compound. The results of the presented work to petroleum analysis indicate that it is possible to deconvolve the mixing process and recover the content in a chemically complex petroleum mixture using the infrared signals of a limited number of samples and the principal substances forming the mixture. A focus application of the proposed methodology is the quality control of commercial gasoline by identifying and quantifying the individual fractions utilized for its formulation via a fast, robust and efficient procedure based on mathematical analysis of the acquired spectra.

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