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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Proceedings ArticleDOI
Identification of aflatoxin contamination in corn kernels using line-scan Raman imaging
TL;DR: In this paper , the authors explored the effectiveness of Raman hyperspectral imaging in detecting aflatoxin contamination in corn kernels in a rapid and non-destructive manner, where four hundred kernels were used with two treatments, namely, 200 kernels inoculated with the AF13 fungus (aflatoxigenic), and 200 kernels with sterile distilled water as control.
Journal ArticleDOI
Hybrid consensus and k-nearest neighbours (kNN) strategies to classify dual BRD4/PLK1 inhibitors
TL;DR: In this paper , a novel decision-making procedure is proposed to identify active/inactive and selective/non-selective dual inhibitors using consensus approaches and pools of k-nearest neighbours (kNN) classifications instead of individual models.
Dissertation
Examining the Effects of Concussion on the Autonomic Nervous System using 24-hour Heart Rate Variability
TL;DR: In this article, a prospective cohort study examined 24-hour HRV of athletes with concussion compared to athletes with musculoskeletal injuries and healthy athletes and no significant between-group differences were observed at both the acute and 1-month post-injury time points.
Journal ArticleDOI
Nanoplasmonic Decoration of Sacrificial Bacteria: Directing Interparticle Coupling Toward Multiplex Analysis of Antiseptic Alcohols.
TL;DR: A robust sensor array strategy based upon the assembly of gold nanoparticles (AuNPs) on the cysteamine-modified surface of two Gram-positive probiotic bacteria, i.e., Lactobacillus reuteri (LBR) and Bifidobacterium lactis (BFL), for discrimination and quantification of antiseptic alcohols (AAs) comprising methanol, ethanol, and isopropanol as mentioned in this paper .
Journal ArticleDOI
Asbestos detection in construction and demolition waste adopting different classification approaches based on short wave infrared hyperspectral imaging
Giuseppe Bonifazi,Giuseppe Capobianco,Silvia Serranti,S. Michael Malinconico,Federica Paglietti +4 more
TL;DR: In this paper , a study based on multivariate analysis was carried out to verify the possibilities to utilize the hyperspectral imaging (HSI), working in the short-wave infrared range (SWIR: 1000-2500 nm), to detect the presence of asbestos-containing materials (ACM) in construction and demolition waste (CDW).
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.