Quantitative determination of <i>n</i>-heptane and <i>n</i>-octane using terahertz time-domain spectroscopy with chemometrics methods

doi:10.1007/s12200-013-0381-3

Front. Optoelectron.

2015, Vol. 8

Issue (1) : 57-61 https://doi.org/10.1007/s12200-013-0381-3

RESEARCH ARTICLE

Quantitative determination of n-heptane and n-octane using terahertz time-domain spectroscopy with chemometrics methods

Honglei ZHAN¹,Fangli QIN^1,²,Wujun JIN¹,Li’na GE¹,Honglan LIU¹,Kun ZHAO^1,^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 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 n-alkanes.

Keywords partial least squares (PLS) terahertz time-domain spectroscopy (THz-TDS) n-heptane n-octane back propagation-artificial neural network (BP-ANN)

Corresponding Author(s): Kun ZHAO

Online First Date: 17 December 2013 Issue Date: 13 February 2015

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.

URL:

https://academic.hep.com.cn/foe/EN/10.1007/s12200-013-0381-3
https://academic.hep.com.cn/foe/EN/Y2015/V8/I1/57

Fig.1 Chart of the sample held in a quartz cell

Fig.2 THz-TDS of 41 n-heptane and n-octane mixtures at the intervals of 2.5%

Fig.3 Time delay versus n-heptane percentage of 20 selected samples

Fig.4 THz-FDS of 41 n-heptane and n-octane mixtures at the intervals of 2.5%

Fig.5 Predicted n-heptane percentage versus actual n-heptane percentage from PLS models

Fig.6 Predicted n-heptane percentage versus actual n-heptane percentage from BP-ANN models

Tab.1 Errors of calibration and validation of two methods

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