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
FT-IR and untargeted chemometric analysis for adulterant detection in chia and sesame oils
Silvio D. Rodríguez,Silvio D. Rodríguez,Maite Gagneten,Maite Gagneten,Abel Eduardo Farroni,Nora M. Percibaldi,M. Pilar Buera,M. Pilar Buera +7 more
TL;DR: In this paper, Fourier transform infrared spectroscopy was used in combination with one class partial least squares and soft independent modelling by class analogy to detect the presence of four possible adulterants: corn, peanut, soybean and sunflower oils, in four different proportions (pure + adulterant: 90+−10, 95+−5, 98+−2 and 99+−1, in volume).
Journal ArticleDOI
Process analytical technology for bakery industry: a review.
Journal ArticleDOI
Characteristic Fingerprint Based on Low Polar Constituents for Discrimination of Wolfiporia extensa according to Geographical Origin Using UV Spectroscopy and Chemometrics Methods
TL;DR: A practical and promising method has been developed to discriminate the dried sclerotium of W. extensa collected from different geographical sites based on UV spectroscopy together with chemometrics methods and may serve as a basis for the authentication of other medicinal fungi.
Journal ArticleDOI
Integrated serum proteins and fatty acids analysis for putative biomarker discovery in inflammatory bowel disease.
Marcello Manfredi,Eleonora Conte,Elettra Barberis,Arianna Buzzi,Elisa Robotti,Valeria Caneparo,Daniela Cecconi,Jessica Brandi,Ester Vanni,Marco Finocchiaro,Marco Astegiano,Marisa Gariglio,Emilio Marengo,Marco De Andrea +13 more
TL;DR: The biological functions and pathways involved in the various subsets of IBD, including Crohn's disease and ulcerative colitis, were identified and coagulation, fibrinolysis and acute phase response processes were found to be strongly involvement in the condition.
Proceedings ArticleDOI
Iterative random vs. Kennard-Stone sampling for IR spectrum-based classification task using PLS2-DA
TL;DR: The aim of this preliminary work is to compare performances of KS and IRS in sampling a representative training set from an attenuated total reflectance – Fourier transform infrared spectral dataset (of four varieties of blue gel pen inks) for PLS2-DA modeling.
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.