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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Diverse models for anti-HIV activity of purine nucleoside analogs.
TL;DR: High predictability of the proposed models clearly indicates an immense potential for developing lead molecules for potent but safe anti-HIV purine nucleoside analogs.
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Near infrared hyperspectral imaging-based approach for end-of-life flat monitors recycling
TL;DR: A cascade identification approach, based on Near InfraRed – HyperSpectral Imaging (HSI), was carried out in order to recognize different materials occurring in a specific WEEE stream: EOL milled monitors and flat screens, and results can be useful not only to set-up a quality control system, but also to improve sorting actions in this specific recycling sector.
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Geographical origin traceability of traditional Chinese medicine Atractylodes macrocephala Koidz. by using multi-way fluorescence fingerprint and chemometric methods
Trevor Lohman,Frank Murphy +1 more
TL;DR: Wang et al. as mentioned in this paper proposed a simple and fast strategy to classify atractylodes macrocephala Koidz (AM) from different geographical origins by using multi-way fluorescence fingerprint combined with chemometric methods.
Journal ArticleDOI
Application of Ultraviolet-Visible Absorption Spectroscopy with Machine Learning Techniques for the Classification of Cretan Wines.
Aggelos Philippidis,Emmanouil Poulakis,Renate Kontzedaki,Renate Kontzedaki,Emmanouil Orfanakis,Emmanouil Orfanakis,Aikaterini Symianaki,Aikaterini Zoumi,Michalis Velegrakis +8 more
TL;DR: In this article, the identification, differentiation and characterization of red and white Cretan wines, which are described with Protected Geographical Indication (PGI), using ultraviolet-visible absorption spectroscopy.
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Anisotropic effect on the predictability of intramuscular fat content in pork by hyperspectral imaging and chemometrics.
TL;DR: In this article, the spectral data from pork cuts were obtained by a transverse scan (TRANSCAN), radial scan (RADISCAN), and longitudinal scan (LONGSCAN) by using hyperspectral imaging, which was used to develop and compare the prediction models for intramuscular (IMF) content prediction by partial least square regression (PLSR), support vector machines regression (SVMR), and backpropagation artificial neural network (BPANN).
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.
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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.
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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.