title: Novel methodologies for automatically and simultaneously determining BTEX components using FTIR spectra.
abstract: This study introduced a patented novel methodological system for automatically analysis of Fourier Transform Infrared Spectrometer (FTIR) spectrum data located at 'fingerprint' region (wavenumber 670-800 cm(-1)), to simultaneously determinate multiple petroleum hydrocarbons (PHs) in real mixture samples. This system includes: an object oriented baseline correction; Band decomposition (curve fitting) method with mathematical optimization; and Artificial Neural Network (ANN) for determination, which is suitable for the characteristics of this IR regions, where the spectra are normally with low signal to noise ratio and high density of peaks. BTEX components are potentially lethal carcinogens and contained in many petroleum products. As a case study, six BTEX components were determinate automatically and simultaneously in mixture vapor samples. The robustness of the BTEX determination was validated using real petroleum samples, and the prediction results were compared with gas chromatography-mass spectrometry (GC-MS).
authors.affiliation: Global Centre for Environmental Remediation (GCER), Faculty of Science and Information Technology, University of Newcastle, Callaghan, NSW 2308, Australia; CRC for Contamination Assessment and Remediation of Environment, Mawson Lakes Boulevard, Mawson Lakes, SA 5095, Australia. Electronic address: Liang.Wang@newcastle.edu.au.
authors.forename: Liang
authors.initials: L
authors.lastname: Wang
authors.affiliation: CRC for Contamination Assessment and Remediation of Environment, Mawson Lakes Boulevard, Mawson Lakes, SA 5095, Australia.
authors.forename: Erming
authors.initials: E
authors.lastname: Liu
authors.affiliation: Global Centre for Environmental Remediation (GCER), Faculty of Science and Information Technology, University of Newcastle, Callaghan, NSW 2308, Australia; CRC for Contamination Assessment and Remediation of Environment, Mawson Lakes Boulevard, Mawson Lakes, SA 5095, Australia.
authors.forename: Ying
authors.initials: Y
authors.lastname: Cheng
authors.affiliation: Global Centre for Environmental Remediation (GCER), Faculty of Science and Information Technology, University of Newcastle, Callaghan, NSW 2308, Australia; CRC for Contamination Assessment and Remediation of Environment, Mawson Lakes Boulevard, Mawson Lakes, SA 5095, Australia.
authors.forename: Dawit N
authors.initials: DN
authors.lastname: Bekele
authors.affiliation: Global Centre for Environmental Remediation (GCER), Faculty of Science and Information Technology, University of Newcastle, Callaghan, NSW 2308, Australia; CRC for Contamination Assessment and Remediation of Environment, Mawson Lakes Boulevard, Mawson Lakes, SA 5095, Australia.
authors.forename: Dane
authors.initials: D
authors.lastname: Lamb
authors.affiliation: Global Centre for Environmental Remediation (GCER), Faculty of Science and Information Technology, University of Newcastle, Callaghan, NSW 2308, Australia; CRC for Contamination Assessment and Remediation of Environment, Mawson Lakes Boulevard, Mawson Lakes, SA 5095, Australia.
authors.forename: Zuliang
authors.initials: Z
authors.lastname: Chen
authors.affiliation: Global Centre for Environmental Remediation (GCER), Faculty of Science and Information Technology, University of Newcastle, Callaghan, NSW 2308, Australia; CRC for Contamination Assessment and Remediation of Environment, Mawson Lakes Boulevard, Mawson Lakes, SA 5095, Australia.
authors.forename: Mallavarapu
authors.initials: M
authors.lastname: Megharaj
authors.affiliation: Global Centre for Environmental Remediation (GCER), Faculty of Science and Information Technology, University of Newcastle, Callaghan, NSW 2308, Australia; CRC for Contamination Assessment and Remediation of Environment, Mawson Lakes Boulevard, Mawson Lakes, SA 5095, Australia.
authors.forename: Ravendra
authors.initials: R
authors.lastname: Naidu
mesh_terms: D001331:Automation; D001555:Benzene Derivatives / Q000032:analysis* / Q000737:chemistry; D005374:Filtration; D016571:Neural Networks, Computer; D010578:Petroleum / Q000032:analysis; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013997:Time Factors; D014835:Volatilization
chemical_list: D001555:Benzene Derivatives; D010578:Petroleum
keywords: Back-propagation Neural Network (BPNN); Baseline Correction; Benzene; Curve fitting; Ethylbenzene and xylenes (BTEX); Fourier Transform Infrared Spectrometer (FTIR); Toluene