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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Assessment of nucleosides as putative tumor biomarkers in prostate cancer screening by CE–UV
Adriana Zardini Buzatto,Mariana de Oliveira Silva,Ronei J. Poppi,Ronei J. Poppi,Ana Valéria Colnaghi Simionato,Ana Valéria Colnaghi Simionato +5 more
TL;DR: A significant downregulation of 5- methyluridine and inosine was observed, which can be indicative of the presence of prostate tumors, and such analytes are potential candidates for prostate cancer screening.
Journal ArticleDOI
Hyperspectral imaging as powerful technique for evaluating the stability of Tattoo Wall
Giorgia Agresti,Giuseppe Bonifazi,Giuseppe Capobianco,Luca Lanteri,Claudia Pelosi,Silvia Serranti,A. Veneri +6 more
TL;DR: In this paper, the authors used hyperspectral imaging to evaluate the stability of Tattoo Wall®, in respect of simulated solar radiation and extreme humidity conditions, for a possible use in the restoration field.
Journal ArticleDOI
Multivariate Analysis Applications in X-ray Diffraction
TL;DR: The use of multivariate analysis (MA) is becoming a fundamental tool for processing in an efficient way the large amount of data collected in X-ray diffraction experiments as mentioned in this paper.
Journal ArticleDOI
Analytical chemistry approach in cultural heritage: the case of Vincenzo Pasqualoni's wall paintings in S. Nicola in Carcere (Rome)
Martina Romani,Giuseppe Capobianco,Lucilla Pronti,Francesco Colao,Claudio Seccaroni,Adriana Puiu,Anna Candida Felici,Gianluca Verona-Rinati,M. Cestelli-Guidi,Attilio Tognacci,Margherita Vendittelli,M. Mangano,A. Acconci,Giuseppe Bonifazi,Silvia Serranti,Marco Marinelli,Roberta Fantoni +16 more
TL;DR: In this article, an analytical approach applied to Vincenzo Pasqualoni's wall paintings in the apse of S. Nicola in Carcere (Rome) is described.
Journal ArticleDOI
Identification of Cannabis sativa L. (hemp) Retailers by Means of Multivariate Analysis of Cannabinoids.
Sara Palmieri,Marcello Mascini,Antonella Ricci,Federico Fanti,Chiara Ottaviani,Claudio Lo Sterzo,Manuel Sergi +6 more
TL;DR: This work contributed to show that an analytical method coupled with multivariate analysis can be used as a powerful tool for forensic purposes, reinforcing the idea that the practice of categorizing hemp samples only using THC and CBD is inadequate.
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.
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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.