nmrXiv API Notebooks for Jupyter4Chem

This repository provides Jupyter4Chem-ready notebooks that bind the nmrXiv APIs into executable, documented Python workflows. Each notebook focuses on one API group from the nmrXiv OpenAPI specification and can be used as an interactive starting point for searching, retrieving, and reusing NMR data in computational chemistry workflows.

The nmrXiv API specification is available at https://nmrxiv.org/docs?api-docs.json.

• Public Data Access:

  List public projects, samples, and datasets; fetch a public model by identifier such as P1, S3, or D12 - Open notebook in Binder

• Scientific Metadata Schemas:

  Fetch Bioschemas and DataCite metadata globally, by public identifier, or by username/project slug - Open notebook in Binder

• Search:

  Open notebook in Binder
  • Search compounds by structure identifiers (smiles, inchi, inchikey) or by text and tags
  • Free-text search public projects, samples, and spectra
  • Search public samples and spectra by NMR metadata (solvent, nucleus, temperature, experiment, pulse sequence, scans, manufacturer, and probe)

• NMRium Data Access:

  Retrieve the NMRium JSON payload for a public sample or dataset, ready for visualization in NMRium - Open notebook in Binder

License

Licensed under the MIT license.

Maintained by

nmrXiv-notebooks is developed and maintained by the NFDI4Chem partners at the Friedrich Schiller University Jena, Germany. The code for this web application is released under the MIT license.

Acknowledgments

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.