Standardisation of near Infrared Spectrometers Using Artificial Neural Networks

The use of chemometrics procedures with near infrared spectroscopic data to produce calibration equations for analytical chemistry has been very successful. A large increase in prediction error is observed when the calibration equation developed on one instrument is used directly on another. Since many spectral differences can exist between two spectrometers, a standardisation procedure is a requirement for the long-term use of quantitative or qualitative models. In this work, an original neural network approach is proposed in order to correct for spectral differences. Spectral response of a given instrument is modelled from another before the use of the calibration equations. In this way, the time-consuming step of recalibration for the second spectrometer is avoided and the initial error prediction level is retrieved.

[1]  Mohammad Bagher Menhaj,et al.  Training feedforward networks with the Marquardt algorithm , 1994, IEEE Trans. Neural Networks.

[2]  J. Shenk,et al.  Calibration Transfer Between near Infrared Reflectance Spectrophotometers , 1985 .

[3]  Martin T. Hagan,et al.  Neural network design , 1995 .

[4]  F. Pukelsheim Optimal Design of Experiments , 1993 .

[5]  D. Kell,et al.  Correction of mass spectral drift using artificial neural networks. , 1996, Analytical chemistry.

[6]  G. Box,et al.  Empirical Model-Building and Response Surfaces. , 1990 .

[7]  James L. McClelland,et al.  Parallel distributed processing: explorations in the microstructure of cognition, vol. 1: foundations , 1986 .

[8]  Bruce R. Kowalski,et al.  Calibration Transfer and Measurement Stability of Near-Infrared Spectrometers , 1992 .

[9]  Johann Gasteiger,et al.  Neural Networks for Chemists: An Introduction , 1993 .

[10]  J. S. Hunter,et al.  Statistics for Experimenters: An Introduction to Design, Data Analysis, and Model Building. , 1979 .

[11]  Tomas Isaksson,et al.  Standardisation: What is it and How is it Done? Part 2 , 1993 .

[12]  Margaret J. Robertson,et al.  Design and Analysis of Experiments , 2006, Handbook of statistics.

[13]  P. R. Bevington,et al.  Data Reduction and Error Analysis for the Physical Sciences , 1969 .

[14]  D. Massart,et al.  Standardization of near-infrared spectrometric instruments , 1996 .

[15]  George E. P. Box,et al.  Empirical Model‐Building and Response Surfaces , 1988 .

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

[17]  Desire L. Massart,et al.  Improvement of the piecewise direct standardisation procedure for the transfer of NIR spectra for multivariate calibration , 1996 .

[18]  Timothy Masters,et al.  Advanced algorithms for neural networks: a C++ sourcebook , 1995 .

[19]  Michael Jackson,et al.  Optimal Design of Experiments , 1994 .

[20]  Tormod Næs,et al.  Multivariate calibration. I. Concepts and distinctions , 1984 .