Quantitative determination of n-heptane and n-octane using terahertz time-domain spectroscopy with chemometrics methods
Tóm tắt
This paper introduces the terahertz time-domain spectroscopy (THz-TDS) used for the quantitative detection of n-heptane volume ratios in 41 n-heptane and n-octane mixtures with the concentration range of 0–100% at the intervals of 2.5%. Among 41 samples, 33 were used for calibration and the remaining 8 for validation. Models of chemometrics methods, including partial least squares (PLS) and back propagation-artificial neural network (BP-ANN), were built between the THz-TDS and the n-heptane percentage. To evaluate the quality of the built models, we calculated the correlation coefficient (R) and root-mean-square errors (RMSE) of calibration and validation models. R and RMSE of two methods were close to 1 and 0 within acceptable levels, respectively, demonstrating that the combination of THz-TDS and chemometrics methods is a potential and promising tool for further quantitative detection of nalkanes.
Tài liệu tham khảo
citation_journal_title=Journal of Physical Chemistry B; citation_title=Infrared absorption studies of n-heptane under high pressure; citation_author=M Yamaguchi, S V Serafin, T H Morton, E L Chronister; citation_volume=107; citation_issue=12; citation_publication_date=2003; citation_pages=2815-2821; citation_doi=10.1021/jp0221439; citation_id=CR1
citation_journal_title=Spectrochimica Acta Part A: Molecular Spectroscopy; citation_title=Raman spectra of n-alkane crystals: lattice vibration of n-hexane, n-heptane and n-octane; citation_author=L C Brunel, D A Dows; citation_volume=30; citation_issue=4; citation_publication_date=1974; citation_pages=929-940; citation_doi=10.1016/0584-8539(74)80008-5; citation_id=CR2
citation_journal_title=Journal of Physical Chemistry; citation_title=Conformation and low-frequency isotropic Raman spectra of the liquid n-alkanes C4–C9
; citation_author=R G Snyder, Y Kim; citation_volume=95; citation_issue=2; citation_publication_date=1991; citation_pages=602-610; citation_doi=10.1021/j100155a022; citation_id=CR3
citation_journal_title=Canadian Journal of Chemistry; citation_title=Solvent induced frequency shifts of the C-H stretching bands of n-octane. A Fourier transform infrared study; citation_author=D G Cameron, S C Hsi, J Umemura, H H Mantsch; citation_volume=59; citation_issue=9; citation_publication_date=1981; citation_pages=1357-1360; citation_doi=10.1139/v81-199; citation_id=CR4
citation_journal_title=Journal of Infrared, Millimeter, and Terahertz Waves; citation_title=Fuel property determination of biodiesel-diesel blends by terahertz spectrum; citation_author=H Zhao, K Zhao, R M Bao; citation_volume=33; citation_issue=5; citation_publication_date=2012; citation_pages=522-528; citation_doi=10.1007/s10762-012-9886-x; citation_id=CR5
citation_journal_title=Progress in Quantum Electronics; citation_title=Terahertz fields and applications; citation_author=D Dragoman, M Dragoman; citation_volume=28; citation_issue=1; citation_publication_date=2004; citation_pages=1-66; citation_doi=10.1016/S0079-6727(03)00058-2; citation_id=CR6
citation_journal_title=Optics Communications; citation_title=Component analysis of chemical mixtures using terahertz spectroscopic imaging; citation_author=Y Watanabe, K Kawase, T Ikari, H Ito, Y Ishikaw, H Minamide; citation_volume=234; citation_issue=1–6; citation_publication_date=2004; citation_pages=125-129; citation_doi=10.1016/j.optcom.2004.02.032; citation_id=CR7
citation_journal_title=Science in China Series G: Physics, Mechanics and Astronomy; citation_title=Optical property and spectroscopy studies on the selected lubricating oil in the terahertz range; citation_author=L Tian, Q L Zhou, B Jin, K Zhao, S Q Zhao, Y L Shi, C L Zhang; citation_volume=52; citation_issue=12; citation_publication_date=2009; citation_pages=1938-1943; citation_doi=10.1007/s11433-009-0310-z; citation_id=CR8
citation_journal_title=Science China Physics, Mechanics & Astronomy; citation_title=Spectrum features of commercial derv fuel oils in terahertz region; citation_author=H Zhao, K Zhao, L Tian, S Q Zhao, Q L Zhou, Y L Shi, D M Zhao, C L Zhang; citation_volume=55; citation_issue=2; citation_publication_date=2012; citation_pages=195-198; citation_doi=10.1007/s11433-011-4597-1; citation_id=CR9
citation_journal_title=Science China Physics, Mechanics & Astronomy; citation_title=Applying terahertz time-domain spectroscopy to probe the evolution of kerogen in close pyrolysis systems; citation_author=R M Bao, S X Wu, K Zhao, L J Zheng, C H Xu; citation_volume=56; citation_issue=8; citation_publication_date=2013; citation_pages=1603-1605; citation_doi=10.1007/s11433-013-5085-6; citation_id=CR10
citation_journal_title=Chemometrics and Intelligent Laboratory Systems; citation_title=PLS-regression: a basic tool of chemometrics; citation_author=S Wold, M Sjöström, L Eriksson; citation_volume=58; citation_issue=2; citation_publication_date=2001; citation_pages=109-130; citation_doi=10.1016/S0169-7439(01)00155-1; citation_id=CR11
citation_journal_title=Vibrational Spectroscopy; citation_title=Using nearinfrared process analysis to study gas-solid adsorption process as well as its data treatment based on artificial neural network and partial least squares; citation_author=C B Cai, HW Yang, B Wang, Y Y Tao, MQ Wen, L Xu; citation_volume=56; citation_issue=2; citation_publication_date=2011; citation_pages=202-209; citation_doi=10.1016/j.vibspec.2011.02.009; citation_id=CR12
citation_journal_title=Journal of Infrared, Millimeter, and Terahertz Waves; citation_title=Temperature-dependent terahertz spectroscopy of liquid n-alkanes; citation_author=J P Laib, D M Mittleman; citation_volume=31; citation_issue=9; citation_publication_date=2010; citation_pages=1015-1021; citation_doi=10.1007/s10762-010-9678-0; citation_id=CR13
citation_journal_title=IEEE Transactions on Microwave Theory and Techniques; citation_title=Qualitative and quantitative detection of pesticides with terahertz time-domain spectroscopy; citation_author=Y F Hua, H J Zhang; citation_volume=58; citation_issue=7; citation_publication_date=2010; citation_pages=2064-2070; citation_doi=10.1109/TMTT.2010.2050184; citation_id=CR14
citation_journal_title=IEEE Transactions on Instrumentation and Measurement; citation_title=Quantitative determination of cyfluthrin in n-hexane by terahertz time-domain spectroscopy with chemometrics methods; citation_author=Y F Hua, H J Zhang, H L Zhou; citation_volume=59; citation_issue=5; citation_publication_date=2010; citation_pages=1414-1423; citation_doi=10.1109/TIM.2010.2041020; citation_id=CR15
citation_journal_title=Journal of Pharmaceutical Sciences; citation_title=Process analytical technology (PAT): quantification approaches in terahertz spectroscopy for pharmaceutical application; citation_author=H Q Wu, E J Heilweil, A S Hussain, M A Khan; citation_volume=97; citation_issue=2; citation_publication_date=2008; citation_pages=970-984; citation_doi=10.1002/jps.21004; citation_id=CR16