nmrML is an exchange format for spectral data modelled after mzML.
The nmrML specification is currently under development in partnership with the COSMOS - COordination Of Standards In MetabOlomicS. To keep with the latest work, check out the github repository, the nmrML wiki or join the discussion at the google group. For more information please see the official nmrML website.
The following information will remain here for the sake of posterity but is no longer current. Please see the official nmrML website for up to date versions and information.
For pure compounds where the structure of a molecule is known, peaks are grouped into multiplets and associated with atoms or groups of atoms.
Two types of data exist for biosamples: concentration data and binned data. Concentration data is used when metabolites and their concentrations have been identified. When concentrations are not available, a set of bins with the area of integration are used.
The nmrML 0.1.0 specification is modelled after the mzML 1.1.0 specification and is available here for posterity.
The controlled vocabulary for nmrML was modelled after the controlled vocabulary for mzML and is currently a work in progress.
NMRspEX is a web server for annotating reference NMR spectra for metabolomics.