Mining in chemometrics

L Mutihac, R Mutihac - Analytica Chimica Acta, 2008 - Elsevier
Some of the increasingly spread data mining methods in chemometrics like exploratory data
analysis, artificial neural networks, pattern recognition, and digital image processing with …

Metabolomics for phytochemical discovery: development of statistical approaches using a cranberry model system

CE Turi, J Finley, PR Shipley, SJ Murch… - Journal of natural …, 2015 - ACS Publications
Metabolomics is the qualitative and quantitative analysis of all of the small molecules in a
biological sample at a specific time and influence. Technologies for metabolomics analysis …

ASCA+ and APCA+: Extensions of ASCA and APCA in the analysis of unbalanced multifactorial designs

M Thiel, B Féraud, B Govaerts - Journal of Chemometrics, 2017 - Wiley Online Library
Many modern analytical methods are used to analyse samples coming from an experimental
design, for example, in medical, biological, or agronomic fields. Those methods generate …

Identification of significant factors by an extension of ANOVA–PCA based on multi-block analysis

DJR Bouveresse, RC Pinto, LM Schmidtke… - Chemometrics and …, 2011 - Elsevier
A modification of the ANOVA–PCA method, proposed by Harrington et al. to identify
significant factors and interactions in an experimental design, is presented in this article. The …

Rapid screening of DNA–ligand complexes via 2D-IR spectroscopy and ANOVA–PCA

R Fritzsch, PM Donaldson, GM Greetham… - Analytical …, 2018 - ACS Publications
Two-dimensional infrared spectroscopy (2D-IR) is well established as a specialized, high-
end technique for measuring structural and solvation dynamics of biological molecules …

[HTML][HTML] Multivariate optimization of the voltammetric determination of Cd, Cu, Pb and Zn at bismuth film. Application to analysis of biodiesel

L Pinto, SG Lemos - Microchemical Journal, 2013 - Elsevier
In the present work, the simultaneous optimization of multiple responses was applied to the
optimization of the simultaneous determination of trace levels of Cd (II), Cu (II), Pb (II) and Zn …

The use of ANOVA-PCA and DD-SIMCA in the development of corn flour laboratory reference materials

LO Dos Santos, AMP Dos Santos, MMC Ferreira… - Food Chemistry, 2022 - Elsevier
The development of a collaborative study as a requirement for the preparation of a
laboratory reference material candidate is reported in this paper. The evaluation was …

Analysis of-omics data: Graphical interpretation-and validation tools in multi-block methods

S Hassani, H Martens, EM Qannari, M Hanafi… - Chemometrics and …, 2010 - Elsevier
As systems biology develops, various types of high-throughput-omics data become rapidly
available. An increasing challenge is to analyze such massive data, interpret the results and …

Quimiometria III-Revisitando a análise exploratória dos dados multivariados

MMC Ferreira - Química Nova, 2022 - SciELO Brasil
In this work, three methods for pattern recognition, used as exploratory data analysis, are
revisited. A brief review of principal component analysis, PCA, an unsupervised method, is …

Multivariate evaluation of process parameters to obtain essential oil of Piper corcovadensis using supercritical fluid extraction

JG Herrera, MP Ramos, BN de Lima Albuquerque… - Microchemical …, 2022 - Elsevier
The traditional analysis of variance (ANOVA) of an experimental design is not efficient for
evaluating the effect of all constituents simultaneously in gas chromatography mass …