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
Designating the geographical origin of Iranian almond and red jujube oils using fluorescence spectroscopy and l1-penalized chemometric methods
TL;DR: In this article, the sparse version of N-way partial least square discriminant analysis (sNPLS-DA) has been used for classification of almond and red jujube oil samples using their excitation-emission (EEM) fluorescence spectra, for the first time.
Journal ArticleDOI
A fast and low-cost approach to quality control of alcohol-based hand sanitizer using a portable near infrared spectrometer and chemometrics
TL;DR: The use of alcohol-based hand sanitizers is recommended as one of several strategies to minimize contamination and spread of the COVID-19 disease as mentioned in this paper, and current reports suggest that the virucidal potenti...
Journal ArticleDOI
Identification of peach and apricot kernels for traditional Chinese medicines using near-infrared spectroscopy
TL;DR: In this paper, a near-infrared (NIR) spectroscopy and multivariate analyses were employed to identify peach and apricot kernels. But, the analysis was performed at a high-wavenumber region (12500−9000 cm−1) rather than at the entire NIR region (entire NIR).
Journal ArticleDOI
Differentiation of avocados according to their botanical variety using liquid chromatographic fingerprinting and multivariate classification tree
TL;DR: Classification trees are showed to be useful tools that provide complementary information to single concatenated models showing different results from the same prediction sample set in the field of analytical food control.
Journal ArticleDOI
Classification of Two Volatiles Using an eNose Composed by an Array of 16 Single-Type Miniature Micro-Machined Metal-Oxide Gas Sensors
TL;DR: In this paper , the inherent variability and unspecificity that must be expected from the 16 embedded MOX gas sensors, combined with signal processing, are exploited to classify two target volatiles: ethanol and acetone.
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.