Focus on the potential of hybrid hard- and soft-MCR–ALS in time resolved spectroscopy

Authors

  • Lionel Blanchet,

    Corresponding author
    1. Laboratoire de Spectrochimie Infrarouge et Raman (LASIR CNRS UMR 8516), Centre d'Etudes et de Recherche Lasers et Applications (CERLA, CNRS FR2416), Université des Sciences et Technologies de Lille (USTL), bât C5, 59655 Villeneuve d'Ascq, France
    2. Chemometrics Group, Department of Analytical Chemistry, Universitat de Barcelona, Diagonal, 647, 08028 Barcelona, Spain
    • Laboratoire de Spectrochimie Infrarouge et Raman (LASIR CNRS UMR 8516), Centre d'Etudes et de Recherche Lasers et Applications (CERLA, CNRS FR2416), Université des Sciences et Technologies de Lille (USTL), bât C5, 59655 Villeneuve d'Ascq, France.
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  • Cyril Ruckebusch,

    1. Laboratoire de Spectrochimie Infrarouge et Raman (LASIR CNRS UMR 8516), Centre d'Etudes et de Recherche Lasers et Applications (CERLA, CNRS FR2416), Université des Sciences et Technologies de Lille (USTL), bât C5, 59655 Villeneuve d'Ascq, France
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  • Jean-Pierre Huvenne,

    1. Laboratoire de Spectrochimie Infrarouge et Raman (LASIR CNRS UMR 8516), Centre d'Etudes et de Recherche Lasers et Applications (CERLA, CNRS FR2416), Université des Sciences et Technologies de Lille (USTL), bât C5, 59655 Villeneuve d'Ascq, France
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  • Anna de Juan

    1. Chemometrics Group, Department of Analytical Chemistry, Universitat de Barcelona, Diagonal, 647, 08028 Barcelona, Spain
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Abstract

This work presents some strategies to obtain time-dependent concentration profiles and spectra from time resolved spectroscopic data of complex systems. Multivariate curve resolution–alternating least squares (MCR–ALS) has been of particular interest in this field because of the possibility to implement simultaneously soft-modeling constraints and kinetic models on a multibatch resolution. This approach allows circumventing a rank deficiency inherent to time resolved difference data, even in presence of interferent species. The methodology is illustrated using examples from femtosecond photochemistry and biochemistry. Copyright © 2008 John Wiley & Sons, Ltd.

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