Nuclear Magnetic Resonance Extracted Data Format

Other names: NMReDATA

The Nuclear Magnetic Resonance Extracted Data Format (NMReDATA) associates NMR parameters extracted from 1D and 2D spectra of organic compounds to the proposed chemical structure. The format includes chemical shift values, signal integrals, intensities, multiplicities, scalar coupling constants, lists of 2D correlations, relaxation times, and diffusion rates. The file format is an extension of the existing Structure Data Format, which is compatible with the commonly used MOL format. The association of an NMReDATA file with the raw and spectral data from which it originates constitutes an NMR record. This format is easily readable by humans and computers and provides a simple and efficient way for disseminating results of structural chemistry investigations, allowing automatic verification of published results, and for assisting the constitution of highly needed open‐source structural databases.




chemical structure nuclear magnetic resonance (nmr) spectroscopy

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