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
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An Efficient Strategy Based on Hyperspectral Imaging for Brominated Plastic Waste Sorting in a Circular Economy Perspective
TL;DR: Plastic is one of the materials mostly used in many industrial sectors, as those of packaging, construction, agriculture, etc.
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A Multi-Technique Approach to Evaluate the Surface Properties of Heat-Treated Chestnut Wood Finished with a Water-Based Coating
Claudia Pelosi,Gianluca Rubino,Giuseppe Capobianco,Luca Lanteri,Giorgia Agresti,Giuseppe Bonifazi,Silvia Serranti,Rodolfo Picchio,Angela Lo Monaco +8 more
TL;DR: In this article, the effect of a water-based coating on chestnut wood (Castanea sativa mill), both untreated and thermally treated, was investigated using Hyperspectral Imaging (HMI).
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Rapid Assessment of Exercise State through Athlete's Urine Using Temperature-Dependent NIRS Technology.
TL;DR: Temperature-dependent near-infrared spectroscopy technology was used to collect the spectra of athlete's urine for evaluating the feasibility of rapidly detecting the exercise state of the basketball player and demonstrate that temperature-dependent NIRS can be used to rapidly assess the physical function of athletes' status and the effect of nutritional supplementation is feasible.
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Postmortem diagnosis of fatal hypothermia/hyperthermia by spectrochemical analysis of plasma
Hancheng Lin,Dong-Hua Zou,Yiwen Luo,Lei Wang,Zhong Zhang,Ji Zhang,Yijiu Chen,Zhenyuan Wang,Ping Huang +8 more
TL;DR: ATR-FTIR spectroscopy’s great potential for postmortem diagnosis of fatal hypothermia/hyperthermia is demonstrated, with results demonstrated that hemolysis and postmortem hypothermic/ hyperthermic effects did not weaken the prediction ability of these two classification models.
Journal ArticleDOI
Rapid discrimination of natural polyphenols (vegetable tannins) from different plants by molecular spectroscopy and PLS-DA
TL;DR: In this article, a classification model was built using Partial Least Squares-Discriminant Analysis (PLS-DA) and the performance model was evaluated in terms of sensitivity, specificity, accuracy, efficiency and Matthews's correlation coefficient.
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.