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2007

Duplicate detection of 2D-NMR Spectra

8 years 9 months ago
Duplicate detection of 2D-NMR Spectra
2D-Nuclear magnetic resonance (NMR) spectra are used in the (structural) analysis of small molecules. In contrast to 1D-NMR spectra, 2D-NMR spectra correlate the chemical shifts of 1H and 13C at the same time. A spectrum consists of several peaks in a twodimensional space. The most important information of a peak is the location of its center, which captures the bonding relationships of hydrogen and carbon atoms. A spectrum contains much information about the chemical structure of a product, but in most cases the structure cannot be read off in a simple and straightforward manner. Structure elucidation involves a considerable amount (manual) efforts. Using high-field NMR spectrometers, many 2D-NMR spectra can be recorded in short time. So the common situation is that a lab or company has a repository of 2D-NMR spectra, partially annotated with the structural information. For the remaining spectra the structure in unknown. In case two research labs are collaborating, the repositories ...
Alexander Hinneburg, Björn Egert, Andrea Porz
Added 15 Dec 2010
Updated 15 Dec 2010
Type Journal
Year 2007
Where JIB
Authors Alexander Hinneburg, Björn Egert, Andrea Porzel
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