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

作　　者：Honglei ZHAN Fangli QIN Wujun JIN Li'na GE Honglan LIU Kun ZHAO 

机构地区：[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

出　　处：《Frontiers of Optoelectronics》2015年第1期57-61,共5页光电子前沿（英文版）

摘　　要：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 tbr 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.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 tbr 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.

关 键 词：terahertz time-domain spectroscopy （THz-TDS） N-HEPTANE N-OCTANE partial least squares （PLS） back propagation-artificial neural network （BP-ANN） 

分 类 号：O434.3[机械工程—光学工程] TG142.12[理学—光学]