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Calibration transfer of near-infrared spectroscopy by canonical correlation analysis coupled with wavelet transform

Abstract

Calibration model transfer has played a prominent role in the practical application of NIR spectral analysis. The change of instruments and sample physical states may lead to the variation of NIR spectrum which causes that the applicability of model in judicatory practice is not good enough. Therefore, the transfer for calibration model considering both the variation of instruments and sample states is a necessity to ensure its availability. In this paper, a novel approach, named canonical correlation analysis coupled with wavelet transform (WTCCA), was proposed for calibration transfer bwtween two near infrared spectrometers (a portable and a laboratory instrument), and simultaneously, among three physical states (tobacco powder, tobacco filament and intact leaf) to determinate the content of total sugar, reducing sugar and nicotine in tobacco leaf sample, respectively. Wavelet transform (WT) is introduced to reduce noise and deduct background shift from the spectra by compression, and then, calibration transfer by canonical correlation analysis (CTCCA) extracts the compressed spectral similarities using canonical scores for spectra correcting in the approach. Three similar standardization algorithms, including piecewise direct standardization (PDS), piecewise direct standardization with wavelet transform (WTPDS) and CTCCA were compared to evaluate for its performance. The obtained results showed that the employ of WTCCA yielded the lowest root mean standard error of prediction (RMSEP) on the three analytes in three physical states. For tobacco powder dataset, the RMSEP values had a reduction of 25.83%, 13.96% and 14.22% compared with the values of direct prediction without spectra transfer, respectively. For tobacco filament dataset, the corresponding values were decreased 18.06%, 14.90% and 13.61% and for intact leaf dataset, the values had dropped 10.70%, 18.21% and 28.21%, respectively. In summary, the comprehensive investigation carried out in the present work shows that WTCCA is very appropriate for correcting the variations caused by the change of machines and sample states. Furthermore, WTCCA is a promising calibration transfer method which can be recommended for on-line/in-line application.

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Publication details

The article was received on 17 Feb 2017, accepted on 05 May 2017 and first published on 10 May 2017


Article type: Paper
DOI: 10.1039/C7AN00280G
Citation: Analyst, 2017, Accepted Manuscript
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    Calibration transfer of near-infrared spectroscopy by canonical correlation analysis coupled with wavelet transform

    J. Bin, X. Li, W. Fan, J. Zhou and C. Wang, Analyst, 2017, Accepted Manuscript , DOI: 10.1039/C7AN00280G

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