Practical aspects of PARAFAC modeling of fluorescence excitation‐emission data

Journal of Chemometrics - Tập 17 Số 4 - Trang 200-215 - 2003
Charlotte M. Andersen1, Rasmus Bro1
1The Royal Veterinary and Agricultural University, Department of Food Science, Food Technology, Rolighedsvej 30, DK-1958 Frederiksberg C, Denmark

Tóm tắt

AbstractThis 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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