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

来源:武汉光电国家研究中心   作者:  发布时间:2015年05月26日  点击量:

Front. Optoelectron. 2015, Vol. 8 Issue (1) : 57-61 DOI: 10.1007/s12200-013-0381-3

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.

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

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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