Delaunay triangulation method for multivariate calibration

The Delaunay triangulation (DT) method is proposed as a new local multivariate calibration method. DT was developed within computational geometry, and it is shown that it has potential for applications in analytical chemistry, such as multivariate calibration. The study compares the performance of t...

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Bibliographic Details
Published in:Analytica chimica acta 2003-07, Vol.488 (1), p.1-14
Main Authors: Jin, L., Fernández Pierna, J.A., Xu, Q., Wahl, F., de Noord, O.E., Saby, C.A., Massart, D.L.
Format: Article
Language:English
Subjects:
Analytical chemistry
Chemistry
Delaunay triangulation
Exact sciences and technology
General, instrumentation
Local methods
Multivariate calibration
Prediction
Simplexes
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Summary:The Delaunay triangulation (DT) method is proposed as a new local multivariate calibration method. DT was developed within computational geometry, and it is shown that it has potential for applications in analytical chemistry, such as multivariate calibration. The study compares the performance of the DT method with the global methods principal component regression (PCR) and partial least squares (PLS) and the local methods locally weighted regression (LWR) and the law of mixtures (LM) method. For the datasets studied the DT method gives similar results when the root mean square error for prediction (RMSEP) value is compared. However, the DT method requires fewer components than PCR and PLS.
ISSN:0003-2670
1873-4324
DOI:10.1016/S0003-2670(03)00629-9