Journal ArticleDOI
Chemometrics in analytical chemistry-part I: history, experimental design and data analysis tools.
Richard G. Brereton,Jeroen J. Jansen,João A. Lopes,Federico Marini,Alexey L. Pomerantsev,Oxana Ye. Rodionova,Jean-Michel Roger,Beata Walczak,Romà Tauler +8 more
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TLDR
This tutorial is intended to give a general updated overview of the chemometrics field to further contribute to its dissemination and promotion in analytical chemistry.Abstract:
Chemometrics has achieved major recognition and progress in the analytical chemistry field. In the first part of this tutorial, major achievements and contributions of chemometrics to some of the more important stages of the analytical process, like experimental design, sampling, and data analysis (including data pretreatment and fusion), are summarised. The tutorial is intended to give a general updated overview of the chemometrics field to further contribute to its dissemination and promotion in analytical chemistry.read more
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Journal ArticleDOI
Alternative data mining/machine learning methods for the analytical evaluation of food quality and authenticity – A review
Ana M. Jiménez-Carvelo,Antonio González-Casado,M. Gracia Bagur-González,Luis Cuadros-Rodríguez +3 more
TL;DR: There are alternative data treatment methods, such as support vector machine (SVM), classification and regression tree (CART) and random forest (RF), that show a great potential and more advantages compared to conventional ones.
Journal ArticleDOI
Tutorial: multivariate classification for vibrational spectroscopy in biological samples.
TL;DR: A tutorial for multivariate classification analysis of vibrational spectroscopy data (Fourier-transform infrared, Raman and near-IR) is presented and guidelines are provided for data preprocessing, data selection, feature extraction, classification and model validation.
Journal ArticleDOI
Quality assessment of herbal medicines based on chemical fingerprints combined with chemometrics approach: A review.
TL;DR: This review summarizes the recent analytical techniques used to generate HM chemical fingerprints, including chromatography, vibrational spectroscopy, nuclear magnetic resonance spectroscopic, and mass spectrometry, and examines the advantages, drawbacks, and application scope of each technology.
Journal ArticleDOI
Chemometrics in analytical chemistry—part II: modeling, validation, and applications
Richard G. Brereton,Jeroen J. Jansen,João Carlos Lopes,Federico Marini,Alexey L. Pomerantsev,Oxana Ye. Rodionova,Jean-Michel Roger,Beata Walczak,Romà Tauler +8 more
TL;DR: This tutorial provides an overview of the popularity of chemometrics in analytical chemistry and the supervised modeling of multivariate chemical data for calibration and discrimination models, their quantitative validation, and their successful applications in different scientific fields.
Journal ArticleDOI
Nontargeted Analytical Methods as a Powerful Tool for the Authentication of Spices and Herbs: A Review.
TL;DR: Spectroscopic techniques show a great efficiency to authenticate spices, although their evaluation must be expanded to other spice varieties, to new strategies of data analysis (as data fusion and big data), and to the use of portable devices.
References
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Reference EntryDOI
Principal Component Analysis
TL;DR: Principal component analysis (PCA) as discussed by the authors replaces the p original variables by a smaller number, q, of derived variables, the principal components, which are linear combinations of the original variables.
Book
Statistical Methods for Research Workers
TL;DR: The prime object of as discussed by the authors is to put into the hands of research workers, and especially of biologists, the means of applying statistical tests accurately to numerical data accumulated in their own laboratories or available in the literature.
Journal ArticleDOI
Principal component analysis
TL;DR: Principal Component Analysis is a multivariate exploratory analysis method useful to separate systematic variation from noise and to define a space of reduced dimensions that preserve noise.
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