| Pretreating near infrared spectra with fractional order Savitzky–Golay differentiation(FOSGD) |
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| 作者姓名： | Kai-Yi Zheng Xuan Zhang Pei-Jin Tong Yuan Yao Yi-Ping Du |
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| 作者单位： | a Shanghai Key Laboratory of Functional Materials Chemistry, and Research Centre of Analysis and Test, East China University of Science and Technology, Shanghai 200237, China;
b Department of Chemical Engineering, National Tsing Hua University, Hsinchu 31003 |
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| 基金项目： | supported by Science and Technology Commission of Shanghai Municipality (No.14142201400) |
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| 摘 要： | With the aid of Riemann–Liouville fractional calculus theory,fractional order Savitzky–Golay differentiation(FOSGD) is calculated and applied to pretreat near infrared(NIR) spectra in order to improve the performance of multivariate calibrations.Similar to integral order Savitzky–Golay differentiation(IOSGD),FOSGD is obtained by fitting a spectral curve in a moving window with a polynomial function to estimate its coefficients and then carrying out the weighted average of the spectral curve in the window with the coefficients.Three NIR datasets including diesel,wheat and corn datasets were utilized to test this method.The results showed that FOSGD,which is easy to compute,is a general method to obtain Savitzky–Golay smoothing,fractional order and integral order differentiations.Fractional order differentiation computation to the NIR spectra often improves the performance of the PLS model with smaller RMSECV and RMSEP than integral order ones,especially for physical properties of interest,such as density,cetane number and hardness.
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| 关 键 词： | Fractional order Savitzky–Golay differentiation NIR spectra Spectral pretreatment |
| 收稿时间： | 2014-07-15 |
| 修稿时间： | 2014-10-20 |
Pretreating near infrared spectra with fractional order Savitzky-Golay differentiation (FOSGD) |
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| Kai-Yi Zheng,Xuan Zhang,Pei-Jin Tong,Yuan Yao,Yi-Ping Du.Pretreating near infrared spectra with fractional order Savitzky-Golay differentiation (FOSGD)[J].Chinese Chemical Letters,2015,26(3):293-296. |
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| Authors: | Kai-Yi Zheng Xuan Zhang Pei-Jing Tong Yuan Yao Yi-Ping Du |
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| Institution: | a Shanghai Key Laboratory of Functional Materials Chemistry, and Research Centre of Analysis and Test, East China University of Science and Technology, Shanghai 200237, China;
b Department of Chemical Engineering, National Tsing Hua University, Hsinchu 31003 |
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| Abstract: | With the aid of Riemann-Liouville fractional calculus theory, fractional order Savitzky-Golay differentiation (FOSGD) is calculated and applied to pretreat near infrared (NIR) spectra in order to improve the performance of multivariate calibrations. Similar to integral order Savitzky-Golay differentiation (IOSGD), FOSGD is obtained by fitting a spectral curve in a moving window with a polynomial function to estimate its coefficients and then carrying out the weighted average of the spectral curve in the window with the coefficients. Three NIR datasets including diesel, wheat and corn datasets were utilized to test this method. The results showed that FOSGD, which is easy to compute, is a generalmethod to obtain Savitzky-Golay smoothing, fractional order and integral order differentiations. Fractional order differentiation computation to the NIR spectra often improves the performance of the PLS model with smaller RMSECV and RMSEP than integral order ones, especially for physical properties of interest, such as density, cetane number and hardness. |
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| Keywords: | Fractional order Savitzky-Golay differentiation NIR spectra Spectral pretreatment |
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