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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Fourier Transform Near-Infrared (FTNIR) Spectroscopy and Partial Least-Squares (PLS) Algorithm for Monitoring Compositional Changes in Hydrocarbon Gases under In Situ Pressure
TL;DR: In this article, the ability of Fourier transform near-infrared (FTNIR) spectroscopy and chemometric method was investigated to determine the concentration of major hydrocarbon components of natural gases at pressures from 3.44 to 13.78 MPa and temperatures from 278.15 to 313.15 K. Several preprocessing techniques were tested prior to the construction of the calibration models.
Journal ArticleDOI
Differentiation between Fresh and Thawed Cephalopods Using NIR Spectroscopy and Multivariate Data Analysis.
Francesco Pennisi,Alessandro Giraudo,Nicola Cavallini,Giovanna Esposito,Gabriele Merlo,Francesco Geobaldo,Pier Luigi Acutis,Marzia Pezzolato,Francesco Savorani,Elena Bozzetta +9 more
TL;DR: In this article, the performance of three near-infrared (NIR) instruments in identifying storage conditions were compared: the benchtop NIR Multi Purpose Analyzer (MPA) by Bruker, the portable MicroNIR by VIAVI and the handheld NIR SCiO by Consumer Physics.
Journal ArticleDOI
Hyperspectral Imaging to Assess the Presence of Powdery Mildew (Erysiphe necator) in cv. Carignan Noir Grapevine Bunches
Claudia Pérez-Roncal,Ainara López-Maestresalas,Carlos Lopez-Molina,Carmen Jarén,Jorge Urrestarazu,Luis G. Santesteban,S. Arazuri +6 more
TL;DR: HSI technology combined with chemometrics could be used for the detection of powdery mildew in black grapevine bunches, according to the obtained results.
Journal ArticleDOI
Organic Chemical Attribution Signatures for the Sourcing of a Mustard Agent and Its Starting Materials.
TL;DR: T trace impurities from the synthesis of tris(2-chloroethyl)amine (HN3) that point to the reagent and the specific reagent stocks used in the synthesisation of this CW agent are demonstrated for the first time.
Journal ArticleDOI
Application of a novel S3 nanowire gas sensor device in parallel with GC-MS for the identification of Parmigiano Reggiano from US and European competitors
TL;DR: Assessing the variation of sensors resistances, it has been possible to discriminate between different kind of cheeses with an accuracy higher than 80% and S3 is a new, rapid, economic and user-friendly approach.
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.