Proposed exploitation of DataCite metadata schema for Chemistry metadata registration

An XML description of chemical metadata in a form suitable for registration with DataCite deriving from raw NMR spectrometer datasets. The metadata highlighted in red is presumed to be derived from a workflow analysis of the raw spectrometer data (identified as file 1 in the metadata). Either the ORE retrieval or the ULR associated with the relationType="HasPart" can be used to directly retrieve the file from which the metadata has been derived. An example of an associated DataCite search which would exploit this declaration could be e.g. https://search.datacite.org/works?query=media.media_type:chemical/x-jcamp-dx+AND+subjects.subjectScheme:NMR+AND+subjects.ValueURI:*c37t.Nucleus+AND+subjects.subject:1H