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Analytical and Bioanalytical Chemistry

, Volume 410, Issue 26, pp 6691–6704 | Cite as

Chemometrics in analytical chemistry—part II: modeling, validation, and applications

  • Richard G. Brereton
  • Jeroen Jansen
  • João Lopes
  • Federico Marini
  • Alexey Pomerantsev
  • Oxana Rodionova
  • Jean Michel Roger
  • Beata Walczak
  • Romà Tauler
Feature Article

Abstract

The contribution of chemometrics to important stages throughout the entire analytical process such as experimental design, sampling, and explorative data analysis, including data pretreatment and fusion, was described in the first part of the tutorial “Chemometrics in analytical chemistry.” This is the second part of a tutorial article on chemometrics which is devoted to the supervised modeling of multivariate chemical data, i.e., to the building of calibration and discrimination models, their quantitative validation, and their successful applications in different scientific fields. This tutorial provides an overview of the popularity of chemometrics in analytical chemistry.

Keywords

Calibration Discrimination Validation Prediction Omics Hyperspectral imaging 

Notes

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Richard G. Brereton
    • 1
  • Jeroen Jansen
    • 2
  • João Lopes
    • 3
  • Federico Marini
    • 4
  • Alexey Pomerantsev
    • 5
  • Oxana Rodionova
    • 5
  • Jean Michel Roger
    • 6
  • Beata Walczak
    • 7
  • Romà Tauler
    • 8
  1. 1.School of ChemistryUniversity of BristolBristolUK
  2. 2.Institute for Molecules and MaterialsRadboud University NijmegenNijmegenThe Netherlands
  3. 3.Research Institute for Medicines (iMed.ULisboa), Faculdade de FarmáciaUniversidade de LisboaLisbonPortugal
  4. 4.Department of ChemistryUniversity of Rome La SapienzaRomeItaly
  5. 5.Institute of Chemical Physics RASMoscowRussia
  6. 6.Irstea, UMR ITAPMontpellierFrance
  7. 7.Institute of ChemistryUniversity of SilesiaKatowicePoland
  8. 8.IDAEA-CSICBarcelonaSpain

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