Near-infrared calibration transfer based on spectral regression.

A calibration transfer method for near-infrared (NIR) spectra based on spectral regression is proposed. Spectral regression method can reveal low dimensional manifold structure in high dimensional spectroscopic data and is suitable to transfer the NIR spectra of different instruments. A comparative study of the proposed method and piecewise direct standardization (PDS) for standardization on two benchmark NIR data sets is presented. Experimental results show that spectral regression method outperforms PDS and is quite competitive with PDS with background correction. When the standardization subset has sufficient samples, spectral regression method exhibits excellent performance.

[1]  Rasmus Bro,et al.  Pre‐whitening of data by covariance‐weighted pre‐processing , 2003 .

[2]  Shuicheng Yan,et al.  Graph Embedding and Extensions: A General Framework for Dimensionality Reduction , 2007 .

[3]  Tom Fearn,et al.  Transfer by orthogonal projection: making near-infrared calibrations robust to between-instrument variation , 2004 .

[4]  Steven D. Brown,et al.  Transfer of multivariate calibration models: a review , 2002 .

[5]  B. Kowalski,et al.  Multivariate instrument standardization , 1991 .

[6]  Bruce R. Kowalski,et al.  Additive Background Correction in Multivariate Instrument Standardization , 1995 .

[7]  D. Steinberg,et al.  Technometrics , 2008 .

[8]  P. Geladi,et al.  Linearization and Scatter-Correction for Near-Infrared Reflectance Spectra of Meat , 1985 .

[9]  S. Wold,et al.  Orthogonal signal correction of near-infrared spectra , 1998 .

[10]  Andrew G. Glen,et al.  APPL , 2001 .

[11]  Marcelo Nascimento Martins,et al.  A comparative study of calibration transfer methods for determination of gasoline quality parameters in three different near infrared spectrometers. , 2008, Analytica chimica acta.

[12]  Graciela M. Escandar,et al.  A review of multivariate calibration methods applied to biomedical analysis , 2006 .

[13]  Rosario LoBrutto,et al.  Content uniformity determination of pharmaceutical tablets using five near-infrared reflectance spectrometers: a process analytical technology (PAT) approach using robust multivariate calibration transfer algorithms. , 2008, Analytica chimica acta.

[14]  Yizeng Liang,et al.  Calibration model transfer for near-infrared spectra based on canonical correlation analysis. , 2008, Analytica chimica acta.

[15]  L. A. Stone,et al.  Computer Aided Design of Experiments , 1969 .

[16]  Huwei Tan,et al.  Wavelet hybrid direct standardization of near‐infrared multivariate calibrations , 2001 .

[17]  T. B. Blank,et al.  Transfer of Near-Infrared Multivariate Calibrations without Standards. , 1996, Analytical chemistry.

[18]  Michael I. Jordan,et al.  Advances in Neural Information Processing Systems 30 , 1995 .