This repository contains a data model and code prototype for the semantification of NMR spectroscopy research data. The present use case of this repository is the conversion of JCAMP-DX files, which contain research data of pulsed NMR assays, into RDF knowledge graphs. It is part of my work within the NFDI4Chem project.
The backbone is the LinkML based data model, which is used for the automatic generation of its JSON-LD, JSON schema and Python data class representations (see NMRspec, as well as for the Documentation of the NMRspec model itself.
This prototype was presented at the ACS Spring Meeting in March 2022.
The work done here is intended to help with the standardization of spectroscopic data, currently driven by the IUPAC-FAIRspec and the ISA-Tools project. Wheras the need to align with the more general IUPAC-FAIRspec data model is obvious, it still needs to be discussed wether this repository will serve only as a demonstrating prototype for the ongoing development of ISA-tools, or if it will be further developed into an independend python module. If the latter, it will be moved to https://github.com/NFDI4Chem.