wchen99998/msms_nist_disjoint_probe_retrieval_20260622
NIST MS/MS Murcko-Disjoint Probe and Retrieval Benchmark This dataset packages one fixed online-probe task and two fixed retrieval-task pair tables derived from the raw NIST high-resolution MS/MS MGF staged in raw/hr_msms_nist.mgf. Layout nist_100k_online_probe/: train/val/test Parquets built from an exact 100,000-spectrum sample without replacement, then processed by the existing online-probe Murcko split logic. Produced rows: train=68,870, val=12,862, test=16… See the full description on the dataset page: https://huggingface.co/datasets/wchen99998/msms_nist_disjoint_probe_retrieval_20260622.
NIST MS/MS Murcko-Disjoint Probe and Retrieval Benchmark
This dataset packages one fixed online-probe task and two fixed retrieval-task pair tables derived from the raw NIST high-resolution MS/MS MGF staged in raw/hr_msms_nist.mgf.
Layout
nist_100k_online_probe/: train/val/test Parquets built from an exact 100,000-spectrum sample without replacement, then processed by the existing online-probe Murcko split logic. Produced rows: train=68,870, val=12,862, test=16,537.nist_retrieval_pool/all.parquet: the retrieval spectrum pool after excluding every Murcko histogram key selected for the online probe. Rows: 181,332.nist_same_inchi14_10ppm_retrieval/pairs.parquet: balanced 10 ppm same-InChI14 AUROC pairs. Positive pairs: 100,000. Negative pairs: 100,000.nist_mces_analog_retrieval/pairs.parquet: MCES analog-search pairs with precomputed MCES distances and binary labels for thresholds 0 through- Pairs: 1,000.
Disjointness
The online-probe and retrieval-pool spectra are disjoint by Murcko histogram, not merely by row id. Selected online-probe Murcko histogram keys:
- Retrieval-pool Murcko histogram keys: 3. The recorded overlap count is 0.
See metadata.json and each subdirectory metadata.json for the full schema, sampling parameters, and pair-generation metadata. Downstream use of the staged NIST source data should comply with the original NIST terms.