Nuclear magnetic resonance spectral databases

Figure 5.9. Spectral search at Spectral Database Systems (SDBS). The infrared (IR), nuclear magnetic resonance H-NMR and 13C-NMR), electron spin resonance (ESR), and mass (MS) spectra of organic compounds and common biochemical compounds can be viewed/retrieved from SDBS.

Nuclear Magnetic Resonance Spectroscopy (NMR) for the verification of the Chemical Weapons Convention (CWC) has the same basic aim as conventional NMR Unknown substances should be identified by recording spectra with high resolution and sensitivity and subsequent comparison to a spectral database or the expert s experience. 

Nuclear magnetic resonance (NMR) spectroscopy is the most informative analytical technique and is widely applied in combinatorial chemistry. However, an automated interpretation of the NMR spectral results is difficult (3,4). Usually the interpretation can be supported by use of spectrum calculation (5-18) and structure generator programs (8,12,18-21). Automated structure validation methods rely on NMR signal comparison using substructure/ subspectra correlated databases or shift prediction methods (8,15,22,23). We have recently introduced a novel NMR method called AutoDROP (Automated Definition and Recognition of Patterns) to rapidly analyze compounds libraries (24-29). The method is based on experimental data obtained from the measured ID or 2D iH,i C correlated (HSQC) spectra. 

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