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A regularized nonnegative canonical polyadic decomposition algorithm with preprocessing for 3D fluorescence spectroscopy

Abstract : We consider blind source separation in chemical analysis focussing on the 3D fluorescence spectroscopy framework. We present an alternative method to process the Fluorescence Excitation-Emission Matrices (FEEM): first, a preprocessing is applied to eliminate the Raman and Rayleigh scattering peaks that clutter the FEEM. To improve its robustness versus possible improper settings, we suggest to associate the classical Zepp's method with a morphological image filtering technique. Then, in a second stage, the Canonical Polyadic (CP or Cande-comp/Parafac) decomposition of a nonnegative 3-way array has to be computed. In the fluorescence spectroscopy context, the constituent vectors of the loading matrices should be nonnegative (since standing for spectra and concentrations). Thus, we suggest a new NonNegative third order CP decomposition algorithm (NNCP) based on a non linear conjugate gradient optimisation algorithm with regularization terms and periodic restarts. Computer simulations performed on real experimental data are provided to enlighten the effectiveness and robustness of the whole processing chain and to validate the approach.
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https://hal.archives-ouvertes.fr/hal-01126693
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Submitted on : Friday, March 6, 2015 - 3:41:12 PM
Last modification on : Wednesday, May 13, 2020 - 4:30:05 PM
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Jean-Philip Royer, Nadège Thirion-Moreau, Pierre Comon, Roland Redon, Stéphane Mounier. A regularized nonnegative canonical polyadic decomposition algorithm with preprocessing for 3D fluorescence spectroscopy. Journal of Chemometrics, Wiley, 2015, 29 (4), pp.253-265. ⟨10.1002/cem.2709⟩. ⟨hal-01126693⟩

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