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

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 t...

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Veröffentlicht in:Journal of chemometrics Jg. 29; H. 4; S. 253 - 265
Hauptverfasser: Royer, Jean-Philip, Thirion-Moreau, Nadège, Comon, Pierre, Redon, Roland, Mounier, Stéphane
Format: Journal Article
Sprache:Englisch
Veröffentlicht: Chichester Blackwell Publishing Ltd 01.04.2015
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Schlagworte:
3D fluorescence spectroscopy
Algorithms
Chains
Chemical analysis
Computer Science
Computer simulation
Decomposition
Fluorescence
Mathematical analysis
nonnegative Canonical Polyadic decomposition
nonnegative tensor factorization
optimization
Preprocessing
Regularization
Scattering
Signal and Image Processing
Spectroscopy
Spectrum analysis
Three dimensional
Nway
fluorescence
FEEM
canonical polyadic decomposition
Raman
tensor
Rayleigh
ISSN:0886-9383, 1099-128X
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Zusammenfassung: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 the second stage, the Canonical Polyadic (CP or Candecomp/Parafac) decomposition of a nonnegative three‐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 nonlinear conjugate gradient optimization 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. Copyright © 2015 John Wiley & Sons, Ltd. Focusing on the fluorescence spectroscopy framework, we suggest a novel approach to handle the preprocessing of Fluorescence ExcitationŰEmission Matrices (FEEM) and the nonnegative Canonical Polyadic decomposition of the resulting three‐way tensor of FEEM. We also illustrate the importance of additional regularization terms in the case of overfactoring and show that the calibration of the whole processing chain on known but experimental mixtures remains an important stage to adjust the different parameters. The influence of the preprocessing on the obtained results should not be underestimated.
Bibliographie:ArticleID:CEM2709
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ISSN:0886-9383
1099-128X
DOI:10.1002/cem.2709