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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Book ChapterDOI
Mid-Infrared Laser Spectroscopy Applications in Process Analytical Technology: Cleaning Validation, Microorganisms, and Active Pharmaceutical Ingredients in Formulations
Leonardo C. Pacheco-Londoño,Nataly J. Galán-Freyle,Amira C. Padilla-Jiménez,John R. Castro-Suarez,Amanda M. Figueroa-Navedo,José L. Ruiz-Caballero,Ricardo Infante-Castillo,Carlos Rios-Velazquez,Samuel P. Hernández-Rivera +8 more
TL;DR: In this article, the concentration of active pharmaceutical ingredients (APIs) and high explosives (HEs) reaching trace levels was determined by MIR laser spectroscopy and was cross validated with high-performance liquid chromatography.
Journal ArticleDOI
1H Nuclear Magnetic Resonance (NMR)-Based Metabolome Diversity of Seabuckthorn (H. rhamnoides L.) Berries Originating from Two Geographical Regions of Indian Himalayas
Sugandh Singh,Prakash C. Sharma +1 more
TL;DR: In this paper, a comprehensive analysis of crucial metabolites in seabuckthorn (Hippophae rhamnoides L.) was conducted by analyzing the methanolic extract of berries originating from 37 geographical sites of the Indian Himalayas by using 1H NMR-based metabolome profiling.
Hyperspectral imaging logics: efficient strategies for agri-food products quality control
TL;DR: The proposed case studies demonstrate that this logic can be successfully utilized as a quality control system on agrifood products coming from different manufacturing stages, but it can even be seen as an analytical core for sorting engines.
Near InfraRed-based hyperspectral imaging approach for secondary raw materials processing in solid waste sector
TL;DR: In this article, the authors presented two different case studies on the utilization of NIR-HSI to detect contaminants in household plastic packaging waste and recognize materials occurring in processed monitors and flat screen waste.
Patent
Nonlinear sparse representation-based classification for foveated analysis of spectral data with distortions
Shankar R. Rao,Yuri Owechko +1 more
TL;DR: In this paper, a system for library-based spectral demixing is described, which simultaneously separates and identifies spectral elements in a set of noisy, cluttered spectral elements using Sparse Representation-based Classification (SRC).
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.
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.