Welcome to NMRKit
NMRKit is a collection of microservices for NMR data processing, conversion, prediction, and molecule registration. It provides a versioned REST API backed by FastAPI, with interactive documentation powered by Scalar.
Key capabilities
| Capability | Module | Description |
|---|---|---|
| Spectra parsing | Spectra | Parse Bruker, JCAMP-DX, and zipped archives into NMRium JSON |
| Peak list conversion | Spectra | Generate spectra from peak lists or publication strings |
| Format conversion | Converter | Convert raw NMR data to NMRium format |
| NMR prediction | Prediction | Predict spectra via nmrdb.org or nmrshift engines |
| HOSE codes | Chemistry | Generate HOSE codes for shift prediction |
| Molecule registration | Registration | Register and query molecules via lwreg |
Services
NMRKit runs as a Docker Compose stack. Besides the API itself, two companion containers provide specialised NMR processing:
- nmr-cli — spectra parsing, conversion, and prediction
- nmr-respredict — residual-based prediction (integration in progress)
See Architecture for a full system diagram.
Quick links
- Documentation: https://nfdi4chem.github.io/nmrkit
- API reference (dev): https://dev.nmrkit.nmrxiv.org/latest/docs
- API reference (prod): https://nmrkit.nmrxiv.org/latest/docs
- Source code: https://github.com/NFDI4Chem/nmrkit
- Issues: https://github.com/NFDI4Chem/nmrkit/issues
- Help desk: https://helpdesk.nfdi4chem.de/
Getting started
- Local Installation — run NMRKit with Docker Compose
- API Reference — explore endpoints with Scalar
- Deployment — deploy to dev, prod, or Kubernetes
Found a bug or have a feature request? Please open an issue.