Journal ArticleDOI
Classification tools in chemistry. Part 1: linear models. PLS-DA
Davide Ballabio,Viviana Consonni +1 more
Reads0
Chats0
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
More filters
Journal ArticleDOI
Intra-regional classification of grape seeds produced in Mendoza province (Argentina) by multi-elemental analysis and chemometrics tools
Brenda V. Canizo,Leticia Belén Escudero,María Belén Pérez,Roberto Gerardo Pellerano,Rodolfo G. Wuilloud +4 more
TL;DR: The results indicated that nonlinear methods, RF and SVM, perform best with up to 98% and 93% accuracy rate, respectively, and therefore are excellent tools for classification of grapes.
Journal ArticleDOI
Hyperspectral imaging applied to demolition waste recycling: innovative approach for product quality control
TL;DR: Hyperspectral imaging based sensing devices were utilized to develop nondestructive, rapid, and low cost analytical strategies finalized to detect and characterize materials constituting demolition waste, showing that it is possible to recognize the recycled aggregates from different contaminants, allowing the quality control of the recycled flow stream.
Journal ArticleDOI
Classification of Grain Maize ( Zea mays L.) from Different Geographical Origins with FTIR Spectroscopy—a Suitable Analytical Tool for Feed Authentication?
TL;DR: In this paper, the authors used FTIR spectroscopy combined with multivariate classification to verify the geographical origin of grain maize from three different countries, namely, Ukraine, USA, and Peru.
Journal ArticleDOI
Determining the geographical origin of Sechium edule fruits by multielement analysis and advanced chemometric techniques.
Melisa Jazmin Hidalgo,Diana Corina Fechner,Eduardo Jorge Marchevsky,Roberto Gerardo Pellerano +3 more
TL;DR: Principal component analysis, linear discriminant analysis, k-nearest neighbors (kNN), partial least square-discriminant analysis (PLS-DA) and support vector machine (SVM) were applied to the results for discriminating the geographical origin of S. edule fruits and the LDA method was found to perform best.
Journal ArticleDOI
Developing an Excitation-Emission Matrix Fluorescence Spectroscopy Method Coupled with Multi-way Classification Algorithms for the Identification of the Adulteration of Shanxi Aged Vinegars
TL;DR: In this paper, an excitation-emission matrix (EEM) fluorescence spectroscopy method coupled with two kinds of multi-way classification algorithms was developed for the identification of the adulteration of Shanxi aged vinegars.
References
More filters
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.