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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Journal ArticleDOI
A single screen-printed electrode in tandem with chemometric tools for the forensic differentiation of Brazilian beers
Yhan S. Mutz,Denes K. A. Rosario,Luiz R.G. Silva,Diego Galvan,Bruno C. Janegitz,Rafael de Q. Ferreira,Carlos Adam Conte-Junior +6 more
TL;DR: In this paper , a single screen-printed carbon electrode (SPCE) and chemometric techniques were utilized for forensic differentiation of Brazilian American lager beers in order to distinguish at brand level two highly frauded beers.
Proceedings ArticleDOI
Quality control of mezcal combining multivariate analysis techniques and Raman spectroscopy
Miguel G. Ramirez Elias,Edgar Guevara,Francisco Javier González,Cynthia Zamora Pedraza,Rogelio Aguirre,Bertha I. Juárez +5 more
TL;DR: The results demonstrated that Raman spectroscopy in combination with multivariate analysis could be used as fast method for discrimination between matured mezcal with different aging time.
Journal ArticleDOI
Classification of Milk Samples Using CART
Lucas Hansen,Marco Flôres Ferrão +1 more
TL;DR: In this paper, a set of physicochemical data from raw milk samples from Southern Brazil was analyzed via well-known supervised methods in a previous work and CART performed better than most of the previously employed methods regarding specificity, sensitivity, and accuracy when classifying samples from the training set.
Journal ArticleDOI
TXRF spectral information enhanced by multivariate analysis: A new strategy for food fingerprint.
Ignazio Allegretta,Giacomo Squeo,Concetta Eliana Gattullo,Carlo Porfido,Antonio Cicchetti,Francesco Caponio,Stefano Cesco,Carlo Nicoletto,Roberto Terzano +8 more
TL;DR: In this paper , a new method for food traceability using directly TXRF spectra coupled with multivariate analyses, was tested using 24 different beans' genotypes (Phaseolus vulgaris L.) grown onto two different sites have been studied.
Journal ArticleDOI
Recent Advances in GC×GC and Chemometrics to Address Emerging Challenges in Nontargeted Analysis.
Timothy J. Trinklein,Caitlin N. Cain,Grant S. Ochoa,Sonia Schöneich,Lina Mikaliunaite,Robert E. Synovec +5 more
TL;DR: The Altmetric Attention Score as mentioned in this paper is a quantitative measure of the attention that a research article has received online, which is used to measure the importance of a paper in terms of the number of mentions it has received.
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.
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.