Get User Friendly Guide to Multivariate Calibration and PDF

By Tormod Naes

ISBN-10: 0952866625

ISBN-13: 9780952866626

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Extra info for User Friendly Guide to Multivariate Calibration and Classification

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Both these tools are usefbl as a first test of collinearity, but the practical effect of the collinearity in calibration can only be checked by looking at the accuracy of the results predicted by the final calibration. This is usually done by empirical validation procedures and will be the topic of Chapter 13. Data compression Many ways of solving the multicollinearity problem exist, but in the chemometric literature two approaches have become particularly popular. These are the methods which use MLR for a few carefblly selected variables, and the methods which regress y onto a few linear combinations (components or factors) of the original x-variables.

The estimation error (- - -) and model ercontribute to the ror (. prediction error (-). If too large a model is used, an overfitted solution is the result. The opposite is called underfitting. Usually a medium size model is t o be preferred. e tween X-scores and y-scores has been developed [see Esbensen et al. (2000) and the publications in the reference list by S. Wold]. The predictions obtained by this algorithm are identical to predictions obtained by the method described above. For PLS2 calibrations, this other algorithm provides an extra tool, the inner relation plot, which can be useful for detecting outliers and non-linearities (see Chapter 14).

2 [see also Martens and Naes (1989)l. In this illustration one can see that y is nonlinearly related to both x, and x,. These are called univariate non-linearities. The first principal component is also non-linearly related toy. When both components are used, it is, however, possible to find a linear predictor which fits perfectly toy. This also shows that even if there are strong univariate non-linearities, the multivariate relation may be linear. In some cases, the multivariate relation is so non-linear that a nonlinear method is needed to model it successfblly.

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User Friendly Guide to Multivariate Calibration and Classification by Tormod Naes


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