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Strategy for constructing robust multivariate calibration models

โœ Scribed by H. Swierenga; A.P. de Weijer; R.J. van Wijk; L.M.C. Buydens


Book ID
104309766
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
375 KB
Volume
49
Category
Article
ISSN
0169-7439

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โœฆ Synopsis


In multivariate calibrations usually a minimal residual error in the model's predictions is aimed at, while generally less attention is paid to the robustness of the model with respect to changes in instrumentation, laboratory conditions, or sample composition. In this paper, we propose a strategy for selecting a multivariate calibration model which possesses a small prediction error and, simultaneously, is less sensitive to the above-mentioned variations. The strategy is applied to calibration ลฝ . ลฝ . models used to predict the density of poly ethylene terephthalate PET yarns from the Raman spectra. The strategy implies that spectra of calibration samples are measured under circumstances under which the application will be implemented, and ลฝ . spectra of a smaller set under different conditions variations in ambient temperature, laser power, and laser frequency according to an experimental design. The prediction results of the calibration model are used in a ruggedness test in order to test the sensitivity. In this study various calibration models using different spectral preprocessing techniques are tested. These ruggedness results together with the prediction error are used to select a good model. Moreover, it is possible in this way to provide the boundaries for the experimental conditions, where the model is valid.


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A robust calibration modeling strategy f
โœ Chunhui Zhao; Furong Gao; Yuan Yao; Fuli Wang ๐Ÿ“‚ Article ๐Ÿ“… 2009 ๐Ÿ› American Institute of Chemical Engineers ๐ŸŒ English โš– 368 KB ๐Ÿ‘ 1 views

## Abstract Preprocessing and correction of mixture spectra have been an important issue with regard to the removal of undesired systematic variation due to variations in environmental, instrumental, or sample conditions. In this article, a new robust calibration modeling strategy is proposed on th