license: cc-by-4.0
pretty_name: msnlib
configs:
- config_name: full
default: true
data_files:
- split: train
path: data/msnlib/*.parquet
- config_name: compounds
data_files:
- split: train
path: data/compounds/*.parquet
msnlib
Pinned source: https://zenodo.org/records/21105617 . This mirror contains 4,532,018 source MGF records with original peak order and intensities, plus original source files. No molecule standardization, chemistry filter, peak normalization, or new benchmark split is applied. train is a storage convention.
Metadata values and duplicate metadata keys remain in source_metadata_json; source identifiers and record indices are preserved. Raw charge, precursor, adduct, and collision-energy text are retained rather than imputed. Extra peak fields are preserved. Empty/negative-intensity source spectra are flagged and retained.
MS2 and MSn exports overlap by design: source MS2 files include pseudo-MS2 spectra, and MSn files also contain individual higher fragmentation stages. Do not count merged spectra or duplicate export views as independent measurements. SPECTYPE is retained and pseudo-MS2 flagged. The source_file suffix distinguishes MS2-only/MSn views and polarity. Source compound metadata and both JSON/MGF representations remain under source/. The compounds configuration exposes the source detected-compound Parquet unchanged.
Published file MD5 checksums, row counts, peak-vector shapes, and finite values were checked. Full chemical annotation validity and overlap with other datasets remain unaudited. Cite the original source authors and publication described in source/source_metadata.json.