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
PLS for classification
TL;DR: Partial Least Squares regression (PLS) is a multivariate technique developed to perform regression in the case of multivariate responses when multicollinearity, redundancy and noise affect the predictors.
Journal ArticleDOI
Hyperspectral imaging and chemometrics as a non-invasive tool to discriminate and analyze iodine value of pork fat
TL;DR: In this article, the spectral information from the hyperspectral images was used to discriminate amongst these fats as well as predict their iodine values (degree of fat unsaturation) using partial least squares discriminant analysis (PLS-DA) and partial least square regression (PLSR).
Journal ArticleDOI
Diagnosis and prognosis of COVID-19 employing analysis of patients' plasma and serum via LC-MS and machine learning
Alexandre de Fátima Cobre,Monica Surek,Dile Pontarolo Stremel,Mariana Millan Fachi,Helena Hiemisch Lobo Borba,Fernanda S. Tonin,Roberto Pontarolo +6 more
TL;DR: Li et al. as mentioned in this paper implemented and evaluated machine learning (ML) algorithms for the prediction of COVID-19 diagnosis, severity, and fatality and assessed biomarkers potentially associated with these outcomes.
Proceedings ArticleDOI
Hyperspectral imaging applied to the identification and classification of asbestos fibers
TL;DR: In this article, the authors used HSI to detect absorption effects related to the presence of CaCO3, iron and magnesium hydroxides, indicating presence of specific phyllosilicates (i.e. chrysotile, crocidolite, amosite, anthophyllite, tremolite and actinolite).
Journal ArticleDOI
Metabolic fingerprinting analysis of oil palm reveals a set of differentially expressed metabolites in fatal yellowing symptomatic and non-symptomatic plants
Jorge Candido Rodrigues-Neto,Jorge Candido Rodrigues-Neto,Mauro Vicentini Correia,Mauro Vicentini Correia,A. L. Souto,José Antônio de Aquino Ribeiro,L. R. Vieira,Manoel Souza,Clenilson Martins Rodrigues,Patrícia V. Abdelnur,Patrícia V. Abdelnur +10 more
TL;DR: Two metabolites, glycerophosphorylcholine and 1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine, are presented as potential biomarkers, since they have no known direct relation to plant stress.
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.