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

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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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Authors and Affiliations

  1. School of Chemistry, University of Bristol, Cantocks Close, Bristol, BS8 1TS, UK

    Richard G. Brereton

  2. Institute for Molecules and Materials, Radboud University, Postvak 61, P.O. Box 9010, 6500 GL, Nijmegen, The Netherlands

    Jeroen Jansen

  3. Research Institute for Medicines (iMed.ULisboa), Faculdade de Farmácia, Universidade de Lisboa, Av. Prof. Gama Pinto, 1649-003, Lisbon, Portugal

    João Lopes

  4. Department of Chemistry, University of Rome “La Sapienza”, Piazzale Aldo Moro 5, 00185, Rome, Italy

    Federico Marini

  5. Institute of Chemical Physics RAS, 4, Kosygin Str, 119991, Moscow, Russia

    Alexey Pomerantsev & Oxana Rodionova

  6. Irstea, UMR ITAP, 361 Rue Jean-François Breton, 34000, Montpellier, France

    Jean Michel Roger

  7. Institute of Chemistry, University of Silesia , 40-006, Katowice, Poland

    Beata Walczak

  8. IDAEA-CSIC, Jordi Girona 18-26, 08034, Barcelona, Spain

    Romà Tauler

Authors
  1. Richard G. Brereton
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  2. Jeroen Jansen
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  3. João Lopes
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  4. Federico Marini
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  5. Alexey Pomerantsev
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  6. Oxana Rodionova
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  7. Jean Michel Roger
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  8. Beata Walczak
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  9. Romà Tauler
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Correspondence to Romà Tauler.

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The authors declare that they have no competing interests.

Additional information

All participants belong to the chemometrics study group of the Division of Analytical Chemistry of EuCheMS.

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Brereton, R.G., Jansen, J., Lopes, J. et al. Chemometrics in analytical chemistry—part I: history, experimental design and data analysis tools. Anal Bioanal Chem 409, 5891–5899 (2017). https://doi.org/10.1007/s00216-017-0517-1

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  • DOI: https://doi.org/10.1007/s00216-017-0517-1

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