Towards the automatic analysis of NMR spectra: Part 7. Assignment of1H by employing both1H and1H/13C correlation spectra
| Autor: | Howard H Beeley, Lee Griffiths, Rob Horton |
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| Rok vydání: | 2008 |
| Předmět: |
Carbon Isotopes
Magnetic Resonance Spectroscopy Fitness function Proton Chemistry Chemical shift Analytical chemistry General Chemistry Reference Standards Sensitivity and Specificity Molecular physics Spectral line NMR spectra database Heteronuclear molecule Coherence (signal processing) General Materials Science Organic Chemicals Protons Nuclear Magnetic Resonance Biomolecular Software Heteronuclear single quantum coherence spectroscopy |
| Zdroj: | Magnetic Resonance in Chemistry. 46:818-827 |
| ISSN: | 1097-458X 0749-1581 |
| DOI: | 10.1002/mrc.2257 |
| Popis: | A reliable method of automatically assigning one-dimensional proton spectra is described. The method relies on the alignment of the proton spectrum with an associated heteronuclear single-quantum coherence (HSQC) spectrum, transferring the stoichiometry and couplings to the HSQC. The HSQC spectrum is then assigned using a linear assignment procedure in which a fitness function incorporating 1H chemical shifts, 1H couplings and 13C shifts are employed. The method uniquely employs a sequential procedure in which only correlations of like stoichiometry are assigned at the same time. Copyright © 2008 John Wiley & Sons, Ltd. |
| Databáze: | OpenAIRE |
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