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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Nontargeted Analytical Methods as a Powerful Tool for the Authentication of Spices and Herbs: A Review.
TL;DR: Spectroscopic techniques show a great efficiency to authenticate spices, although their evaluation must be expanded to other spice varieties, to new strategies of data analysis (as data fusion and big data), and to the use of portable devices.
Journal ArticleDOI
Simultaneous ATR-FTIR Based Determination of Malaria Parasitemia, Glucose and Urea in Whole Blood Dried onto a Glass Slide
Supti Roy,David Perez-Guaita,Dean Andrew,Jack S. Richards,Jack S. Richards,Jack S. Richards,Donald McNaughton,Philip Heraud,Bayden R. Wood +8 more
TL;DR: The method reported here is the first example of multianalyte/disease diagnosis using ATR-FTIR spectroscopy, which enabled the simultaneous quantification of glucose and urea analytes along with malaria parasitemia quantification using one spectrum obtained from a single drop of blood on a glass microscope slide.
Journal ArticleDOI
Using UV–Vis spectroscopy for simultaneous geographical and varietal classification of tea infusions simulating a home-made tea cup
Paulo Henrique Gonçalves Dias Diniz,Mayara F. Barbosa,Karla Danielle Tavares de Melo Milanez,Marcelo Fabian Pistonesi,Mário César Ugulino de Araújo +4 more
TL;DR: The proposed methodology provides a simpler, faster and more affordable classification of simple tea infusions, and can be used as an alternative approach to traditional tea quality evaluation as made by skilful tasters, which is evidently partial and cannot assess geographic origins.
Journal ArticleDOI
Identification of adulteration in ground roasted coffees using UV–Vis spectroscopy and SPA-LDA
Urijatan Teixeira de Carvalho Polari Souto,Mayara F. Barbosa,Hebertty V. Dantas,Aline Santos de Pontes,Wellington da Silva Lyra,Paulo Henrique Gonçalves Dias Diniz,Mário César Ugulino de Araújo,Edvan Cirino da Silva +7 more
TL;DR: In this article, the identification of adulterations in ground roasted coffees using ultraviolet-visible spectroscopy and the Successive Projections Algorithm for variable selection in association with Linear Discriminant Analysis (SPA-LDA) is presented.
Journal ArticleDOI
Ultrarapid On-Site Detection of SARS-CoV-2 Infection Using Simple ATR-FTIR Spectroscopy and an Analysis Algorithm: High Sensitivity and Specificity.
Valério Garrone Barauna,Maneesh N. Singh,Leonardo Leal Barbosa,Wena Dantas Marcarini,Paula Frizera Vassallo,Paula Frizera Vassallo,José Geraldo Mill,Rodrigo Ribeiro-Rodrigues,Luciene Cristina Gastalho Campos,Patrick H. Warnke,Francis Martin +10 more
TL;DR: In this article, the authors developed a superfast, reagent-free, and nondestructive approach of attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy with subsequent chemometric analysis toward the prescreening of virus-infected samples.
References
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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.
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.
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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.