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*

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)

23 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)6691-6704
Number of pages14
JournalAnalytical and Bioanalytical Chemistry
Volume410
Issue number26
Early online date2 Aug 2018
DOIs
Publication statusPublished - 1 Oct 2018

Keywords

  • Calibration
  • Discrimination
  • Hyperspectral imaging
  • Omics
  • Prediction
  • Validation

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    Brereton, R. G., Jansen, J., Lopes, J., Marini, F., Pomerantsev, A., Rodionova, O., Roger, J. M., Walczak, B., & Tauler, R. (2018). Chemometrics in analytical chemistry—part II: modeling, validation, and applications. Analytical and Bioanalytical Chemistry, 410(26), 6691-6704. https://doi.org/10.1007/s00216-018-1283-4