Documentation for pynxtools-raman

pynxtools-raman is a free, open-source data converter for Raman spectroscopy using NeXus. It reads Raman data and metadata from different instrument and database formats and writes standardized NXraman files, an extension of NXoptical_spectroscopy, making Raman data FAIR (findable, accessible, interoperable, and reusable). It works both as a standalone command-line converter and as a plugin for NOMAD, the open-source research data management platform we develop with FAIRmat.

As of this writing, pynxtools-raman reads two kinds of input:

• WITec Alpha .txt exports, combined with an electronic lab notebook (ELN) file that supplies the metadata the raw export doesn't carry.
• .rod files from the Raman Open Database (ROD), a public, CC0-licensed collection of reference Raman spectra for minerals and crystalline materials.

Tutorial

Hands-on tutorials: install the package, convert your first dataset, and development guidelines.

• Installation guide
• Convert your first Raman dataset
• Development guide

How-to guides

Step-by-step recipes for specific tasks.

• Convert WITec or ROD data from the command line
• Adjust the config file for your own instrument
• Build a NOMAD upload batch from the Raman Open Database
• Search Raman data in NOMAD

Learn

Background on how pynxtools-raman is built.

• NXoptical_spectroscopy and NXraman
• Reader architecture
• The WITec and ROD readers
• NOMAD integration
• The Raman Open Database in NOMAD
• Note on versioning

Reference

References for command-line options, supported fields, and what the NOMAD app shows.

• Command line interface
• WITec Alpha reader
• Raman Open Database reader
• Raman NOMAD app

Contact

For questions or suggestions:

• Open an issue on the pynxtools-raman GitHub
• Join our Discord channel
• Get in contact with our lead developers.

Project and community

• NOMAD code guidelines

The work is funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - 460197019 (FAIRmat).