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Chemometrics in analytical chemistry—part I: history, experimental design and data analysis tools

Authors
  • Brereton, Richard G.1
  • Jansen, Jeroen2
  • Lopes, João3
  • Marini, Federico4
  • Pomerantsev, Alexey5
  • Rodionova, Oxana5
  • Roger, Jean Michel6
  • Walczak, Beata7
  • Tauler, Romà8
  • 1 University of Bristol, School of Chemistry, Cantocks Close, Bristol, BS8 1TS, UK , Bristol (United Kingdom)
  • 2 Radboud University, Institute for Molecules and Materials, Postvak 61, Nijmegen, 6500 GL, The Netherlands , Nijmegen (Netherlands)
  • 3 Universidade de Lisboa, Research Institute for Medicines (iMed.ULisboa), Faculdade de Farmácia, Av. Prof. Gama Pinto, Lisbon, 1649-003, Portugal , Lisbon (Portugal)
  • 4 University of Rome “La Sapienza”, Department of Chemistry, Piazzale Aldo Moro 5, Rome, 00185, Italy , Rome (Italy)
  • 5 Institute of Chemical Physics RAS, 4, Kosygin Str, Moscow, 119991, Russia , Moscow (Russia)
  • 6 Irstea, UMR ITAP, 361 Rue Jean-François Breton, Montpellier, 34000, France , Montpellier (France)
  • 7 University of Silesia, Institute of Chemistry, 40-006, Katowice, Poland , Katowice (Poland)
  • 8 IDAEA-CSIC, Jordi Girona 18-26, Barcelona, 08034, Spain , Barcelona (Spain)
Type
Published Article
Journal
Analytical and Bioanalytical Chemistry
Publisher
Springer-Verlag
Publication Date
Aug 03, 2017
Volume
409
Issue
25
Pages
5891–5899
Identifiers
DOI: 10.1007/s00216-017-0517-1
Source
Springer Nature
Keywords
License
Yellow

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.

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