Frontiers of Optoelectronics, 2015, 8 (1): 1, 网络出版: 2015-04-20  

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

Quantitative determination of n-heptane and n-octane using terahertz time-domain spectroscopy with chemometrics methods
作者单位
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
摘要
Abstract
This paper introduces the terahertz timedomain 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.

Honglei ZHAN, Fangli QIN, Wujun JIN, Li’na GE, Honglan LIU, Kun ZHAO. Quantitative determination of n-heptane and n-octane using terahertz time-domain spectroscopy with chemometrics methods[J]. Frontiers of Optoelectronics, 2015, 8(1): 1. Honglei ZHAN, Fangli QIN, Wujun JIN, Li’na GE, Honglan LIU, Kun ZHAO. Quantitative determination of n-heptane and n-octane using terahertz time-domain spectroscopy with chemometrics methods[J]. Frontiers of Optoelectronics, 2015, 8(1): 1.

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