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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Investigating the organic and conventional production type of olive oil with target and suspect screening by LC-QTOF-MS, a novel semi-quantification method using chemical similarity and advanced chemometrics.
TL;DR: A liquid chromatography-electrospray ionization-quadrupole time of flight tandem mass spectrometric method coupled with advanced chemometrics for the identification of phenolic compounds and the discrimination between organic and conventional extra virgin olive oils selected luteolin as the only marker responsible for the discrimination, during a 2-year study.
Journal ArticleDOI
Targeted and untargeted lipidomics of Emiliania huxleyi viral infection and life cycle phases highlights molecular biomarkers of infection, susceptibility, and ploidy
Jonathan E. Hunter,Jonathan E. Hunter,Miguel J. Frada,Helen F. Fredricks,Assaf Vardi,Benjamin A. S. Van Mooy +5 more
TL;DR: Additional untargeted high-resolution mass spectrometry data processed via multivariate analysis unveiled a number of novel biomarkers of infected, non-infected, and haploid cells, which expand understanding on the dynamics of lipid metabolism during E. huxleyi host/virus interactions and highlight potential novel biomarker for infection, susceptibility, and ploidy.
Journal ArticleDOI
Fast discrimination of the geographical origins of notoginseng by near-infrared spectroscopy and chemometrics.
TL;DR: It is indicated that SNV+first derivative pre‐processing and PLSDA algorithm can serve as the potential tool of fast discriminating the geographical origins of notoginseng.
Journal ArticleDOI
Fast tool based on electronic nose to predict olive fruit quality after harvest
Diego Manuel Martínez Gila,Javier Gámez García,Andrea Bellincontro,Fabio Mencarelli,Juan Gómez Ortega +4 more
TL;DR: In this paper, the authors proposed a methodology based on an electronic nose sensor and pattern recognition algorithms to predict the quality of the oil to be processed from measurements on freshly harvested olive fruit.
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Multi-method Approach to Trace the Geographical Origin of Alpine Milk: a Case Study of Tyrol Region
Matteo Scampicchio,Daniela Eisenstecken,Lorenzo De Benedictis,Calogero Capici,Davide Ballabio,Tanja Mimmo,Peter Robatscher,Luis Kerschbaumer,Michael Oberhuber,Annemarie Kaser,Christian W. Huck,Stefano Cesco +11 more
TL;DR: In this article, the authors used isotope ratio mass spectrometry (IRMS), mid- (MIRS), and near-infrared spectroscopies (NIRS) to discriminate milk samples according to their geographical origin, heat treatment, and season of production.
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.