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
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Phytochemicals determination and classification in purple and red fleshed potato tubers by analytical methods and near infrared spectroscopy
Roberto Tierno,Ainara López,Patrick Riga,S. Arazuri,Carmen Jarén,Leire Benedicto,Jose Ignacio Ruiz de Galarreta +6 more
TL;DR: The present characterisation of cultivars and breeding lines with high concentrations of phytochemicals is an important step both to support the consideration of specialty potatoes as a source of healthy compounds, and to obtain new cultivars with positive nutritional characteristics.
Journal ArticleDOI
A rapid and non-invasive method for the classification of natural tannin extracts by near-infrared spectroscopy and PLS-DA
TL;DR: In this paper, 49 samples of vegetable tannin extracts, representing six commercially available types, were analyzed by near infrared and multivariate analyses (HCA and PLS-DA).
Journal ArticleDOI
Detection and quantification of offal content in ground beef meat using vibrational spectroscopic-based chemometric analysis.
TL;DR: An optimized protocol was developed to authenticate ground beef meat as well as identify and quantify the offal adulterants using FT-IR spectroscopy coupled with chemometric models and can be applied by governmental laboratories and food industry to rapidly monitor the integrity of ground beefMeat products.
Journal ArticleDOI
Identification of Chinese teas by a colorimetric sensor array based on tea polyphenol induced indicator displacement assay.
TL;DR: The sensor array successfully distinguished tea samples within different categories, grades and origins, coupling with PLS-DA and is suitable for the identification of other polyphenol-related natural products.
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A metabolic fingerprinting approach based on selected ion flow tube mass spectrometry (SIFT-MS) and chemometrics : a reliable tool for Mediterranean origin-labeled olive oils authentication
Aadil Bajoub,Santiago Medina-Rodríguez,El Amine Ajal,Luis Cuadros-Rodríguez,Romina Paula Monasterio,Joeri Vercammen,Alberto Fernández-Gutiérrez,Alegría Carrasco-Pancorbo +7 more
TL;DR: Ion flow tube mass spectrometry (SIFT-MS) in combination with chemometrics was used to authenticate the geographical origin of Mediterranean virgin olive oils (VOOs) produced under geographical origin labels.
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.