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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1H NMR-based metabolomics reveals sub-lethal toxicity of a mixture of diabetic and lipid-regulating pharmaceuticals on amphibian larvae
TL;DR: Results demonstrate that a mixture of drugs commonly prescribed to treat human metabolic syndrome is capable of eliciting physiological and developmental effects on larval amphibians, and suggest that it may not be possible to predict toxicological effects in non-target wildlife based on knowledge of how these compounds act in humans.
Journal ArticleDOI
Classification of individual cotton seeds with respect to variety using near-infrared hyperspectral imaging
Sófacles Figueredo Carreiro Soares,Everaldo Paulo de Medeiros,Celio Pasquini,Camilo de Lelis Morello,Roberto Kawakami Harrop Galvão,Mário César Ugulino de Araújo +5 more
TL;DR: In this article, the authors proposed the use of Near Infrared Hyperspectral Imaging (NIR-HSI) as a new strategy for fast and non-destructive classification of cotton seeds with respect to variety.
Journal ArticleDOI
Advanced process analytical tools for identification of adulterants in edible oils - A review.
E. J. Rifna,Ravi Pandiselvam,Ravi Pandiselvam,Anjineyulu Kothakota,Anjineyulu Kothakota,K.V. Subba Rao,Madhuresh Dwivedi,Manoj Kumar,Rohit Thirumdas,S.V. Ramesh +9 more
TL;DR: In this article, the use of spectroscopic processes-based analytical tools coupled with chemometric techniques for the identification of adulterants in edible oil is discussed, and the combination of process analytical tools with chemometrics offers a robust technique with immense chemotaxonomic potential.
Journal ArticleDOI
HPLC-DAD fingerprints combined with chemometric techniques for the authentication of plucking seasons of Laoshan green tea.
Tian-Qin Peng,Xiaoli Yin,Hui-Wen Gu,Weiqing Sun,Baomiao Ding,Xian-Chun Hu,Li-An Ma,Shudong Wei,Zhi Liu,Shi-Yi Ye +9 more
TL;DR: Wang et al. as mentioned in this paper used principal component analysis (PCA), support vector machines (SVM), and partial least squares-discriminant analysis (PLS-DA) to distinguish plucking seasons of Laoshan green tea.
Journal ArticleDOI
Non-destructive Raman spectroscopy as a tool for measuring ASTA color values and Sudan I content in paprika powder.
Olga Monago-Maraña,Carl Emil Eskildsen,Nils Kristian Afseth,Teresa Galeano-Díaz,Arsenio Muñoz de la Peña,Jens Petter Wold +5 more
TL;DR: The aim of this study was developing a non-destructive method for the determination of color in paprika powder as well as for detecting possible adulteration with Sudan I.
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.