git clone [email protected]:commons-research/spectral-lib-cleaning.git
cd spectral-lib-cleaning
uv syncFiles will be downloded to data/downloads and the merged file will be in data/raw
uv run spectral-clean download_mergeuv run spectral-clean clean ./data/raw/merged_libraries.mgf clean_spectra.mgfThe clean_spectra.mgf will be saved in data/processed
To publish you will need to set ZENODO_TOKEN environment variable into a .env file. You can create one directly from Zenodo.
Then you can run :
uv run spectral-clean publish ./data/processed/clean_spectra.mgf --title "Full GNPS library cleaned with matchms" --description "Full GNPS (GNPS, GNPS-PROPOGATED and IMPORT) cleaned with matchms"