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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Is Prey Specificity Constrained by Geography? Semiochemically Mediated Oviposition in Rhizophagus grandis (Coleoptera: Monotomidae) with Its Specific Prey, Dendroctonus micans (Coleoptera: Curculionidae: Scolytinae), and with Exotic Dendroctonus species
Loïc Dohet,Jean-Claude Grégoire +1 more
TL;DR: The three prey species elicited similar oviposition levels in R. grandis, which suggests that this predator could form new associations outside of its native range.
Journal ArticleDOI
High-throughput screening of oil fingerprint using FT-IR coupled with chemometrics.
TL;DR: By increasing the number of oil type and samples, this approach is a promising method and can be included as part of the oil spill fingerprinting protocols.
Dissertation
Development of nano-based biosensors for the detection and differentiation of bacterial pathogens using surface enhanced Raman spectroscopy
TL;DR: Multivariate statistical analysis methods, including principal component analysis (PCA), hierarchical cluster analysis (HCA), and partial least squares discriminant analysis (PLS-DA) of the SERS spectra enabled differentiation of NTM mycobacteria from one another with 100% accuracy.
Journal ArticleDOI
In silico evaluation of 5-hydroxypyrazoles as LSD1 inhibitors based on molecular docking derived descriptors
TL;DR: The performed molecular docking, PLS-DA classification and breakpoint stepwise MLR/SVM analysis may provide a guideline to design new potent 5-hydroxypyrazole analogs as LSD1 inhibitors.
Journal ArticleDOI
Detection of Root-Knot Nematode Meloidogyne luci Infestation of Potato Tubers Using Hyperspectral Remote Sensing and Real-Time PCR Molecular Methods
TL;DR: In this article, the root-knot nematodes (Meloidogyne spp.) are considered the most aggressive, damaging, and economically important group of plant-parasitic nematode and represent a significant limiting factor for potato production and tuber quality.
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.
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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.