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Practical aspects of PARAFAC modeling of fluorescence excitation-emission data

  1. C. M. Andersen1,2,*,
  2. R. Bro1

Article first published online: 8 APR 2003

DOI: 10.1002/cem.790

Issue

Journal of Chemometrics

Journal of Chemometrics

Volume 17, Issue 4, pages 200–215, April 2003

Additional Information

How to Cite

Andersen, C. M. and Bro, R. (2003), Practical aspects of PARAFAC modeling of fluorescence excitation-emission data. J. Chemometrics, 17: 200–215. doi: 10.1002/cem.790

Author Information

  1. 1

    The Royal Veterinary and Agricultural University, Department of Food Science, Food Technology, Rolighedsvej 30, DK-1958 Frederiksberg C, Denmark

  2. 2

    Danish Institute for Fisheries Research, Department of Seafood Research, DTU Building 221, DK-2800 Kgs. Lyngby, Denmark

*The Royal Veterinary and Agricultural University, Department of Food Science, Food Technology, Rolighedsvej 30, DK-1958 Frederiksberg C, Denmark.

Publication History

  1. Issue published online: 8 APR 2003
  2. Article first published online: 8 APR 2003
  3. Manuscript Accepted: 27 JAN 2003
  4. Manuscript Revised: 24 JAN 2003
  5. Manuscript Received: 1 NOV 2002

Funded by

  • LMC (Center for Advanced Food Studies)
  • AQM (Advanced Quality Monitoring)
  • Ministries of Research and Industry
  • EU. Grant Number: GRD1-10337, NWAYQUAL

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Keywords:

  • validation;
  • scatter;
  • missing values;
  • outliers

Abstract

This paper presents a dedicated investigation and practical description of how to apply PARAFAC modeling to complicated fluorescence excitation–emission measurements. The steps involved in finding the optimal PARAFAC model are described in detail based on the characteristics of fluorescence data. These steps include choosing the right number of components, handling problems with missing values and scatter, detecting variables influenced by noise and identifying outliers. Various validation methods are applied in order to ensure that the optimal model has been found and several common data-specific problems and their solutions are explained. Finally, interpretations of the specific models are given. The paper can be used as a tutorial for investigating fluorescence landscapes with multi-way analysis. Copyright © 2003 John Wiley & Sons, Ltd.

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