Detection of nonlinearity in multivariate calibration
作者： V. Centner , O.E. de Noord , D.L. Massart
DOI: 10.1016/S0003-2670(98)00543-1
关键词:
摘要: The present study categorises and compares several graphical numerical methods to detect the presence of nonlinearity in multivariate calibration. focus is on (quadratic) relationship between property interest (e.g. concentration) set instrumental absorbance) measurements. explored techniques are applied three simulated data sets where (non)linearity known, four experimental near infrared (NIR) sets. Mallows augmented partial residual plot recommended as most universal diagnostic nonlinearity. significance evaluated using runs test.
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Roberto Todeschini, Ildiko E. Frank, The Data Analysis Handbook ,(1994)
Svante Wold, Spline Functions in Data Analysis Technometrics. ,vol. 16, pp. 1- 11 ,(1974) , 10.1080/00401706.1974.10489142
Tormod. Naes, Tomas. Isaksson, Bruce. Kowalski, Locally weighted regression and scatter correction for near-infrared reflectance data Analytical Chemistry. ,vol. 62, pp. 664- 673 ,(1990) , 10.1021/AC00206A003
B. Walczak, D.L. Massart, The Radial Basis Functions — Partial Least Squares approach as a flexible non-linear regression technique Analytica Chimica Acta. ,vol. 331, pp. 177- 185 ,(1996) , 10.1016/0003-2670(96)00202-4
J. Verdú-Andrés, D.L. Massart, C. Menardo, C. Sterna, Correction of non-linearities in spectroscopic multivariate calibration by using transformed original variables and PLS regression Analytica Chimica Acta. ,vol. 349, pp. 271- 282 ,(1997) , 10.1016/S0003-2670(97)00271-7
Thomas B. Blank, Steven D. Brown, Nonlinear multivariate mapping of chemical data using feed-forward neural networks Analytical Chemistry. ,vol. 65, pp. 3081- 3089 ,(1993) , 10.1021/AC00069A023
Tormod Naes, Tomas Isaksson, Some Modifications of Locally Weighted Regression (LWR) Nir News. ,vol. 5, pp. 8- 9 ,(1994) , 10.1255/NIRN.269
Norman Richard Draper, Harry Smith, Applied Regression Analysis ,(1966)
Delphine. Jouan-Rimbaud, Desire-Luc. Massart, Riccardo. Leardi, Onno E. De Noord, Genetic Algorithms as a Tool for Wavelength Selection in Multivariate Calibration Analytical Chemistry. ,vol. 67, pp. 4295- 4301 ,(1995) , 10.1021/AC00119A015
R. Dennis Cook, Exploring Partial Residual Plots Technometrics. ,vol. 35, pp. 351- 362 ,(1993) , 10.1080/00401706.1993.10485350