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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Meat and Fish Freshness Assessment by a Portable and Simplified Electronic Nose System (Mastersense).
TL;DR: The Mastersense prototype implemented with the K-Nearest Neighbours’ model is considered the most convenient strategy to assess meat and fish freshness.
Journal ArticleDOI
Near infrared spectroscopy combined with chemometrics for growth stage classification of cannabis cultivated in a greenhouse from seized seeds.
Bruna Tassi Borille,Marcelo Caetano Alexandre Marcelo,Rafael S. Ortiz,Kristiane de Cássia Mariotti,Marco Flôres Ferrão,Renata Pereira Limberger +5 more
TL;DR: The growth stage of cannabis can be predicted by NIR spectroscopy and chemometric tools in the early stages of indoor cannabis cultivation in Brazil.
Journal ArticleDOI
Application of High Resolution Mass Spectrometric methods coupled with chemometric techniques in olive oil authenticity studies - A review
TL;DR: The objective of this review is to demonstrate the analytical performance of High Resolution Mass Spectrometry (HRMS) in the field of food authenticity assessment, allowing the determination of a wide range of food constituents with exceptional identification capabilities.
Journal ArticleDOI
Chemical profiling and multivariate data fusion methods for the identification of the botanical origin of honey.
Davide Ballabio,Elisa Robotti,Francesca Grisoni,Fabio Quasso,Marco Bobba,Serena Vercelli,Fabio Gosetti,Giorgio Calabrese,Emanuele Sangiorgi,Marco Orlandi,Emilio Marengo +10 more
TL;DR: The characterization of 72 Italian honey samples from 8 botanical varieties was carried out by a comprehensive approach exploiting data fusion of IR, NIR and Raman spectroscopies, Proton Transfer Reaction - Time of Flight - Mass Spectrometry (PTR-MS) and electronic nose to verify the combination of several analytical sources can improve the classification ability of honeys from different botanical origins.
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A new hybrid filter/wrapper algorithm for feature selection in classification.
TL;DR: The results revealed that LMFS can effectively overcome the over-fitting between the optimal feature subset and a given classifier, and distance-based classifiers were found to be more suitable for selecting the final subset in LMFS.
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.