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Themed collection Chemometrics: Tutorials in advanced data analysis methods

7 items
Editorial

The evolution of chemometrics

In this editorial, Richard Brereton reflects on historical and future aspects of chemometrics as a discipline.

Graphical abstract: The evolution of chemometrics
Tutorial Review

Pre-processing in vibrational spectroscopy – when, why and how

Pre-processing is nothing without scattering.

Graphical abstract: Pre-processing in vibrational spectroscopy – when, why and how
Tutorial Review

Multivariate Curve Resolution (MCR). Solving the mixture analysis problem

This article is a tutorial that focuses on the main aspects to be considered when applying Multivariate Curve Resolution to analyze multicomponent systems, particularly when the Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) algorithm is used.

Graphical abstract: Multivariate Curve Resolution (MCR). Solving the mixture analysis problem
Open Access Tutorial Review

Principal component analysis

Principal component analysis is one of the most important and powerful methods in chemometrics as well as in a wealth of other areas.

Graphical abstract: Principal component analysis
Tutorial Review

Chromatographic data analysis. Part 3.3.4: handling hyphenated data in chromatography

This tutorial describes how to analyze three dimensional (3D) pixel-level comprehensive two dimensional (2D) gas chromatography with time of flight mass spectrometry (GC × GC-TOFMS) data.

Graphical abstract: Chromatographic data analysis. Part 3.3.4: handling hyphenated data in chromatography
Open Access Tutorial Review

Fluorescence spectroscopy and multi-way techniques. PARAFAC

This article provides a tutorial on the application of parallel factor analysis (PARAFAC) to fluorescence datasets, with tips and new software aimed at overcoming practical and analytical challenges.

Graphical abstract: Fluorescence spectroscopy and multi-way techniques. PARAFAC
Tutorial Review

Classification tools in chemistry. Part 1: linear models. PLS-DA

The common steps to calibrate and validate classification models based on partial least squares discriminant analysis are discussed in the present tutorial.

Graphical abstract: Classification tools in chemistry. Part 1: linear models. PLS-DA
7 items

About this collection

This series of tutorial reviews will provide knowledge on the application of basic tools for researchers with no background in Chemometrics. This series has the key aim of offering a comprehensive tutorial with the main steps and concerns about the main techniques applied in Chemometrics. Guest Edited by Dr José Manuel Amigo. New articles will be added to this collection as they are published.

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