Raman Open Database reader

Reads .rod files — CIF-formatted records from the Raman Open Database (ROD). No separate ELN file is needed: a .rod file carries both the spectrum and its metadata. See Learn > The WITec and ROD parsers for what the parser does with the data, and How-to > Build a NOMAD upload batch from the Raman Open Database for downloading and converting many records at once.

Supported format

Format	Extension	Parser	Source
Raman Open Database record (CIF)	.rod	RodParser (via gemmi)	src/pynxtools_raman/parsers/rod.py

Example data

examples/database/rod/rod_file_1000679.rod — a K-cymrite spectrum — ships with the repository.

pynx convert examples/database/rod/rod_file_1000679.rod src/pynxtools_raman/config/config_file_rod.json --reader raman --nxdl NXraman --output rod_example.nxs

Config file mapping

config_file_rod.json maps most of the CIF keys onto NXraman concepts. Also see Learn > The WITec and ROD parsers for a more detailed description, and Learn > Reader architecture for understanding the config file.

Any CIF key present in a .rod file that cannot be matched to a NeXus concept ends up in COLLECTION[unused_rod_keys] in the output file — not dropped, just not (yet) structured. Run pynx-raman analyze-keys over a batch of downloaded records to see which unmapped keys are common enough to be worth adding here.

Known warnings

Some fields legitimately don't apply to every record — a mineral without a COD cross-reference has no _cod_database_code, for instance — which produces a No axis name corresponding to the path ... warning for that field. This is expected and doesn't indicate a mapping problem; it means the underlying .rod file simply doesn't carry that piece of data. Similarly, several fields (raman_experiment_type, objective_lens/type, source_532nmlaser/type) are written from open-ended CIF text that doesn't always match NXraman's enumerated values exactly; the converter adds custom=True automatically in that case.