Development of 2D BTEM for 2D NMR analysis of multicomponent mixtures and reactive mixtures
Guo, L. Wiesmath, A. Sprenger, P. Garland, M.
Guo, L.
Wiesmath, A.
Sprenger, P.
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Abstract
Spectral reconstruction from multi-component spectroscopic data is the frequent primary goal in chemical system identification and exploratory chemometric studies. Various methods and techniques have been reported in the literature. However, few algorithms/methods have been devised for spectroscopy recovery without the use of any a priori information. In the present studies, a higher dimensional entropy minimization method based on the BTEM algorithm (Widjaja, E.; Li, C.; Garland, M. Organometallics, 2002, 21, 1991-1997.) and related techniques were extended to large scale arrays, namely, 2D NMR spectroscopy. The performance of this novel method had been successfully verified on various real experimental mixture spectra from a series of randomized 2D NMR mixtures (COSY NMR and HSQC NMR). With the new algorithm and raw multi-component NMR alone, it was possible to reconstruct the pure spectroscopic patterns and calculate the relative concentration of each species without recourse to any libraries nor any other a priori information. The potential advantages of this novel algorithm and its implications for general chemical system identification of unknown mixtures are discussed.
Keywords
Chemometrics, Deconvolution, NMR
Source Title
AIChE Annual Meeting, Conference Proceedings
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Date
2004
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Type
Conference Paper