Quantitative determination of n-heptane and n-octane using terahertz time-domain spectroscopy with chemometrics methods
Honglei ZHAN1,Fangli QIN1,2,Wujun JIN1,Li’na GE1,Honglan LIU1,Kun ZHAO1,2,*() |
1. Key Laboratory of Oil and Gas Terahertz Spectroscopy and Photoelectric Detection, CPCIF, Beijing 100723, China
2. Laboratory of Optic Sensing and Detecting Technology, China University of Petroleum, Beijing 102249, China |
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Abstract
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 then-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 n-alkanes.
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Keywords terahertz time-domain spectroscopy (THz-TDS) n-heptane n-octane partial least squares (PLS) back propagation-artificial neural network (BP-ANN) |
Corresponding Authors: Kun ZHAO |
Online First Date: 17 December 2013 Issue Date: 13 February 2015 |
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Cite this article: |
Honglei ZHAN,Fangli QIN,Wujun JIN, et al. Quantitative determination of n-heptane and n-octane using terahertz time-domain spectroscopy with chemometrics methods[J]. Front. Optoelectron., 2015, 8(1): 57-61. |
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