Correcting multivariate calibration model for near infrared spectral analysis without using standard samples

作者: Xiaoyong Li , Wensheng Cai , Xueguang Shao

DOI: 10.1255/JNIRS.1165

关键词:

摘要: Model transfer is essential for practical applications of near infrared (NIR) spectroscopy because differences may exist between the spectra measured using different instruments. For correcting calibration models in cases where standard samples are unavailable, a method proposed based on relationship prediction error and spectral difference In this method, partial least squares (PLS) model, named primary was constructed with instrument, model then used to predict from secondary instrument. Error arise predicted obviously caused by two Assuming that there linear error, correction PLS can be built difference. The obtained correct model. Two NIR datasets, pharmaceutical tablets tobacco leaf samples, instruments were test performance method. results show that, both instrument satisfactorily corrected.

参考文章(34)
Kaiyi Zheng, Xuan Zhang, Jibran Iqbal, Wei Fan, Ting Wu, Yiping Du, Yizeng Liang, Calibration transfer of near‐infrared spectra for extraction of informative components from spectra with canonical correlation analysis Journal of Chemometrics. ,vol. 28, pp. 773- 784 ,(2014) , 10.1002/CEM.2637
Zhaozhou Lin, Bing Xu, Yang Li, Xinyuan Shi, Yanjiang Qiao, Application of orthogonal space regression to calibration transfer without standards Journal of Chemometrics. ,vol. 27, pp. 406- 413 ,(2013) , 10.1002/CEM.2536
John S. Shenk, Mark O. Westerhaus, New Standardization and Calibration Procedures for Nirs Analytical Systems Crop Science. ,vol. 31, pp. 1694- 1696 ,(1991) , 10.2135/CROPSCI1991.0011183X003100060064X
Matthew R Kunz, Joshua Ottaway, John H Kalivas, Erik Andries, None, Impact of standardization sample design on Tikhonov regularization variants for spectroscopic calibration maintenance and transfer Journal of Chemometrics. ,vol. 24, pp. 218- 229 ,(2010) , 10.1002/CEM.1302
M. Ross Kunz, John H. Kalivas, Erik Andries, Model updating for spectral calibration maintenance and transfer using 1-norm variants of Tikhonov regularization. Analytical Chemistry. ,vol. 82, pp. 3642- 3649 ,(2010) , 10.1021/AC902881M
Paul J. Gemperline, JungHwan Cho, Paul K. Aldridge, S. Sonja Sekulic, Appearance of discontinuities in spectra transformed by the piecewise direct instrument standardization procedure. Analytical Chemistry. ,vol. 68, pp. 2913- 2915 ,(1996) , 10.1021/AC9604191
H. Swierenga, W. G. Haanstra, A. P. De Weijer, L. M. C. Buydens, Comparison of Two Different Approaches toward Model Transferability in NIR Spectroscopy Applied Spectroscopy. ,vol. 52, pp. 7- 16 ,(1998) , 10.1366/0003702981942528
Javier Moros, Salvador Garrigues, Miguel de la Guardia, Vibrational spectroscopy provides a green tool for multi-component analysis Trends in Analytical Chemistry. ,vol. 29, pp. 578- 591 ,(2010) , 10.1016/J.TRAC.2009.12.012
Ma, Shao, Continuous wavelet transform applied to removing the fluctuating background in near-infrared spectra. Journal of Chemical Information and Computer Sciences. ,vol. 44, pp. 907- 911 ,(2004) , 10.1021/CI034211+