D. Ballabio, V. Consonni
2013.7.26Analytical Methods
tlooto Summary
The common steps to calibrate and validate classification models based on partial least squares discriminant analysis are discussed in the present tutorial, and issues to be evaluated during model training and validation are introduced and explained using a chemical dataset.
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.
Citation format
BALLABIO, D.; CONSONNI, V. Classification tools in chemistry. part 1: Linear models. PLS-DA. Analytical Methods, 2013, 5: 3790–3798.