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Issue 16, 2013
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Classification tools in chemistry. Part 1: linear models. PLS-DA

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Abstract

The common steps to calibrate and validate classification models based on partial least squares discriminant analysis are discussed in the present tutorial. All issues to be evaluated during model training and validation are introduced and explained using a chemical dataset, composed of toxic and non-toxic sediment samples. The analysis was carried out with MATLAB routines, which are available in the ESI of this tutorial, together with the dataset and a detailed list of all MATLAB instructions used for the analysis.

Graphical abstract: Classification tools in chemistry. Part 1: linear models. PLS-DA

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Publication details

The article was received on 08 Apr 2013, accepted on 05 Jun 2013 and first published on 06 Jun 2013


Article type: Tutorial Review
DOI: 10.1039/C3AY40582F
Citation: Anal. Methods, 2013,5, 3790-3798
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    Classification tools in chemistry. Part 1: linear models. PLS-DA

    D. Ballabio and V. Consonni, Anal. Methods, 2013, 5, 3790
    DOI: 10.1039/C3AY40582F

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