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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Vydané v:	Journal of chemometrics Ročník 29; číslo 4; s. 253 - 265
Hlavní autori:	Royer, Jean-Philip, Thirion-Moreau, Nadège, Comon, Pierre, Redon, Roland, Mounier, Stéphane
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Chichester Blackwell Publishing Ltd 01.04.2015 Wiley Subscription Services, Inc Wiley
Predmet:	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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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 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.
AbstractList	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. 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 copyright 2015John Wiley & Sons, Ltd. Focusing on the fluorescence spectroscopy framework, we suggest a novel approach to handle the preprocessing of Fluorescence ExcitationEmission 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. 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. 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.
Author	Thirion-Moreau, Nadège Comon, Pierre Mounier, Stéphane Royer, Jean-Philip Redon, Roland
Author_xml	– sequence: 1 givenname: Jean-Philip surname: Royer fullname: Royer, Jean-Philip organization: Aix-Marseille Université CNRS, ENSAM, LSIS, UMR 7296, F-13397 Marseille, France – sequence: 2 givenname: Nadège surname: Thirion-Moreau fullname: Thirion-Moreau, Nadège email: Correspondence to: Nadège Thirion-Moreau, Aix-Marseille Université, CNRS, ENSAM, LSIS, UMR 7296, F-13397 Marseille., thirion@univ-tln.fr organization: Aix-Marseille Université CNRS, ENSAM, LSIS, UMR 7296, F-13397 Marseille, France – sequence: 3 givenname: Pierre surname: Comon fullname: Comon, Pierre organization: GIPSA-Lab, CNRS UMR 5216, Grenoble Campus, BP 46, F-38402 St Martin d'Hères Cédex, France – sequence: 4 givenname: Roland surname: Redon fullname: Redon, Roland organization: PROTEE, Université de Toulon, F-83957, La Garde, France – sequence: 5 givenname: Stéphane surname: Mounier fullname: Mounier, Stéphane organization: PROTEE, Université de Toulon, F-83957, La Garde, France
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Snippet	We consider blind source separation in chemical analysis focussing on the 3D fluorescence spectroscopy framework. We present an alternative method to process...
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SubjectTerms	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
Title	A regularized nonnegative canonical polyadic decomposition algorithm with preprocessing for 3D fluorescence spectroscopy
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