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https://scholarbank.nus.edu.sg/handle/10635/74547
DC Field | Value | |
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dc.title | Development of 2D BTEM for 2D NMR analysis of multicomponent mixtures and reactive mixtures | |
dc.contributor.author | Guo, L. | |
dc.contributor.author | Wiesmath, A. | |
dc.contributor.author | Sprenger, P. | |
dc.contributor.author | Garland, M. | |
dc.date.accessioned | 2014-06-19T06:13:39Z | |
dc.date.available | 2014-06-19T06:13:39Z | |
dc.date.issued | 2004 | |
dc.identifier.citation | Guo, L.,Wiesmath, A.,Sprenger, P.,Garland, M. (2004). Development of 2D BTEM for 2D NMR analysis of multicomponent mixtures and reactive mixtures. AIChE Annual Meeting, Conference Proceedings : 10537-10542. ScholarBank@NUS Repository. | |
dc.identifier.uri | http://scholarbank.nus.edu.sg/handle/10635/74547 | |
dc.description.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. | |
dc.source | Scopus | |
dc.subject | Chemometrics | |
dc.subject | Deconvolution | |
dc.subject | NMR | |
dc.type | Conference Paper | |
dc.contributor.department | CHEMICAL & BIOMOLECULAR ENGINEERING | |
dc.description.sourcetitle | AIChE Annual Meeting, Conference Proceedings | |
dc.description.page | 10537-10542 | |
dc.identifier.isiut | NOT_IN_WOS | |
Appears in Collections: | Staff Publications |
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