Journal ArticleDOI
Classification tools in chemistry. Part 1: linear models. PLS-DA
Davide Ballabio,Viviana Consonni +1 more
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TLDR
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.read more
Citations
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Journal ArticleDOI
Evaluation of SIMCA and PLS algorithms to detect adulterants in canola oil by FT‐IR
Maite Gagneten,Maite Gagneten,María del Pilar Buera,María del Pilar Buera,Silvio D. Rodríguez,Silvio D. Rodríguez +5 more
TL;DR: Gagneten, Maite, and Gagnetes as mentioned in this paper describe the relationship between the Nacional de Investigaciones Cientificas y Tecnicas and the Instituto de Tecnologia de Alimentos y Procesos Quimicos.
Journal ArticleDOI
Assessment of meat authenticity using portable Fourier transform infrared spectroscopy combined with multivariate classification techniques
Abolfazl Dashti,Y. Weesepoel,Judith Müller-Maatsch,Hadi Parastar,Farzad Kobarfard,Bahram Daraei,Hassan Yazdanpanah +6 more
TL;DR: In this article , the feasibility of portable Fourier transform infrared spectroscopy (FTIR) combined with multivariate classification techniques is assessed for classification of minced beef, lamb, chicken and pork samples.
Proceedings ArticleDOI
Partial least squares with discriminant analysis and UV- visible spectroscopy for qualitative evaluation of Arabica and Robusta coffee in Lampung
TL;DR: In this article, the authors proposed a new analytical method based on UV-visible spectroscopy for discriminating the pure and adulterated Arabica ground-roasted coffee using partial least square discriminant analysis (PLS-DA).
Journal ArticleDOI
Rapid authentication of green tea grade by excitation-emission matrix fluorescence spectroscopy coupled with multi-way chemometric methods
Journal ArticleDOI
Propolis authentication of stingless bees by mid-infrared spectroscopy and chemometric analysis
Monica Surek,Alexandre de Fátima Cobre,Mariana Millan Fachi,Thalita G. Santos,Roberto Pontarolo,Amanda Rabello Crisma,Karina Bettega Felipe,Wesley M. Souza +7 more
TL;DR: In this paper , the potential of mid-infrared (MIR) spectroscopy and chemometric analyses for the authentication of propolis was investigated. And the partial least squares-discriminant analysis (PLS-DA) model was found to be sensitive, specific, and accurate, and can be used for the quality control of these propolis samples for authentication purposes.
References
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Journal ArticleDOI
Beware of q2
TL;DR: It is argued that the high value of LOO q2 appears to be the necessary but not the sufficient condition for the model to have a high predictive power, which is the general property of QSAR models developed using LOO cross-validation.
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Computer Aided Design of Experiments
Robert W. Kennard,L. A. Stone +1 more
TL;DR: A computer oriented method which assists in the construction of response surface type experimental plans takes into account constraints met in practice that standard procedures do not consider explicitly.
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PLS regression methods
TL;DR: In this paper, the mathematical and statistical structure of PLS regression is developed and the PLS decomposition of the data matrices involved in model building is analyzed. But the PLP regression algorithm can be interpreted in a model building setting.
Journal ArticleDOI
Kohonen and counterpropagation artificial neural networks in analytical chemistry
TL;DR: The principles of the Kohonen and counterpropagation artificial neural network (K-ANN and CP-ANN) learning strategy is described and the use of both methods is explained with several examples from analytical chemistry.
Journal ArticleDOI
Calculation of the reliability of classification in discriminant partial least-squares binary classification
TL;DR: This method, called Probabilistic Discriminant Partial Least Squares (p-DPLS), integrates DPLS, density methods and Bayes decision theory in order to take into account the uncertainty of the predictions in DPLs.