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Multivariate calibration and chemometrics for near infrared spectroscopy: which method?


  • Dardenne, P. , Sinnaeve, G. & Baeten, V. (2000). Multivariate calibration and chemometrics for near infrared spectroscopy: which method? J. Near Infrared Spectrosc. 8: (4), 229-237.
Type Journal Article
Year 2000
Title Multivariate calibration and chemometrics for near infrared spectroscopy: which method?
Journal J. Near Infrared Spectrosc.
Label U15-0009
Recnumber 266
Volume 8
Issue 4
Pages 229-237
Date 2000
Endnote keywords Pr-STRATFEED Do-Farines animales Do-Alimentation animale Th-Qualité, traçabilité et sécurité alimentaire
Previous label Stratfeed-14
Endnote Keywords regression methods|MLR|PLS|ANN|LOCAL|mixture model|Global H|Neighbourhood|
Abstract The four most important regression methods are evaluated on very large data sets: Multiple Linear Regression (MLR), Partial Least Squares (PLS), Artificial Neural Network (ANN) and a new concept called "LOCAL" (PLS with selection of a calibration sample subset of the closest neighbours for each sample to predict). The Standard Errors of Prediction (SEPs) are statistically tested and the results show that the regression methods are almost equal and that the data matrices are more important than the fitting methods themselves. The types of pre-treatments (Multiplicative Scatter Correction, Detrend, Standard Normal Variate, derivative etc.) of the spectra are too numerous to be able to test all the combinations. For each test, the pre-treatment found as the best with the PLS method is fixed for the other ones. The second part of the paper emphasises the importance of the number of samples. If any agricultural commodity, and probably any kind of product measured by an NIR instrument, can be considered as a mixture of several constituents, the databases built by collecting actual samples bringing new information can reach hundreds, if not thousands, of samples.
Notes article based on lecture of 9th International Conference on Near Infrared Spectroscopy (ICNIRS), Verona - Italy, 13-18/06/1999
Author address Dardenne Pierre, Quality Department of Agro-food Products, Walloon Agricultural Research Centre (CRA-W), Chaussée de Namur, 24, B-5030 Gembloux, dardenne@cra.wallonie.be
File Multivariate calibration and chemometrics for near infrared spectroscopy: which method?
Caption U15-0009-dardenne-2000.pdf
Link http://www.impublications.com/nir/abstract/J08_0229
Authors Dardenne, P. , Sinnaeve, G. & Baeten, V.