Download stats.json from dsadd4/UltraMS-MSnLib-Benchmark: direct link, hf CLI and curl.
- Browser
- Download file 23.5 kB
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https://huggingface.co/datasets/dsadd4/UltraMS-MSnLib-Benchmark/resolve/main/stats.json
- Command line
-
hf download hf://datasets/dsadd4/UltraMS-MSnLib-Benchmark/stats.json
-
curl -L -o stats.json https://huggingface.co/datasets/dsadd4/UltraMS-MSnLib-Benchmark/resolve/main/stats.json
23.5 kB
| { | |
| "release": { | |
| "name": "ultrams_msnlib_benchmark_v1", | |
| "title": "UltraMS MSnLib benchmark: full-library formula-level split (A) and strict-adduct molecule-level library-search split (B)", | |
| "version": "1.0.0", | |
| "date": "2026-11-04", | |
| "license": "CC BY 4.0", | |
| "file_count_excluding_stats_and_sums": 59, | |
| "bytes_excluding_stats_and_sums": 194215545, | |
| "csv_and_csv_gz_pairs": 16, | |
| "documentation": [ | |
| "README.md", | |
| "figures_mapping.md", | |
| "VERIFY.md", | |
| "NOTICE.md" | |
| ] | |
| }, | |
| "source": { | |
| "msnlib_csv": { | |
| "data_rows": 560084, | |
| "physical_lines": 560085, | |
| "bytes": 752707651, | |
| "sha256": "be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07", | |
| "columns": [ | |
| "mzs", | |
| "intensities", | |
| "smiles", | |
| "precursor_mz", | |
| "adduct", | |
| "collision_energy", | |
| "fold" | |
| ], | |
| "csv_line_to_data_row": "physical line = data row + 2 (header = line 1, no embedded newlines)", | |
| "distribution": "distributed with the Hugging Face dataset placeholder dsadd4/UltraMS-MSnLib-Benchmark" | |
| }, | |
| "msnlib_original_release": { | |
| "citation": "Brungs C., Schmid R., Pluskal T. MSnLib: efficient generation of open multi-stage fragmentation mass spectral libraries. Nature Methods (2025), doi:10.1038/s41592-025-02813-0.", | |
| "zenodo_record": "10.5281/zenodo.11163380", | |
| "license": "CC BY 4.0", | |
| "format": "18 per-file MS2 JSONL record lists (*_ms2.json)", | |
| "n_files": 18, | |
| "n_records_total": 560084, | |
| "n_records_equals_csv_data_rows": true | |
| }, | |
| "msnlib_candidates": { | |
| "file": "MSnLib_candidates.json", | |
| "bytes": 1368264026, | |
| "sha256": "125a1cdcc57a3fcef8cc76d5322ac0c434cd09b0bfb9e0c9d28bddf052f45fcc", | |
| "content": "JSON object mapping a query SMILES string to its candidate SMILES list (9,886 query entries)", | |
| "purpose": "candidate SMILES lists behind the single-spectrum candidate-ranking task (Figure 3a/3b/3d/3g)", | |
| "hosted": "Hugging Face dataset dsadd4/UltraMS-MSnLib-Benchmark (not part of this manifest)" | |
| }, | |
| "msnlib_with_rt": { | |
| "file": "MSnLib_with_rt.csv", | |
| "bytes": 755984910, | |
| "sha256": "a5b7c38228287c5c1de401050445319b331ee9a5f17993d6e104e9a734fe2964", | |
| "columns": [ | |
| "mzs", | |
| "intensities", | |
| "smiles", | |
| "precursor_mz", | |
| "adduct", | |
| "collision_energy", | |
| "fold", | |
| "rt" | |
| ], | |
| "role": "source of the compact retention-time table split_A_full_msnlib/msnlib_rt.csv.gz", | |
| "alignment": "first seven columns identical to MSnLib.csv row-by-row in the same order (560,084 rows, 0 mismatches, 0 unparsable RT values)" | |
| } | |
| }, | |
| "hosted_files": { | |
| "note": "the manifest files are listed in stats.files; the two large source files are hosted alongside them in the Hugging Face dataset and are not duplicated here", | |
| "manifest": { | |
| "file_count": 59, | |
| "bytes": 194215545 | |
| }, | |
| "large_files": [ | |
| { | |
| "file": "MSnLib.csv", | |
| "bytes": 752707651, | |
| "sha256": "be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07", | |
| "purpose": "full source CSV: one row per MSnLib spectrum; all row_index / msnlib_csv_data_row pointers resolve here" | |
| }, | |
| { | |
| "file": "MSnLib_candidates.json", | |
| "bytes": 1368264026, | |
| "sha256": "125a1cdcc57a3fcef8cc76d5322ac0c434cd09b0bfb9e0c9d28bddf052f45fcc", | |
| "purpose": "candidate SMILES lists for the single-spectrum candidate-ranking task" | |
| } | |
| ] | |
| }, | |
| "splits": { | |
| "A": { | |
| "name": "UltraMS MSnLib formula-level split", | |
| "unit": "neutral molecular formula (RDKit CalcMolFormula from the source SMILES)", | |
| "disjointness": "formula-disjoint (every formula lies in exactly one fold; 0 conflicts)", | |
| "fold_source": "frozen `fold` column of MSnLib.csv", | |
| "all_adducts": true, | |
| "counts": { | |
| "n_formulas": 21107, | |
| "n_formulas_by_fold": { | |
| "train": 16885, | |
| "val": 2110, | |
| "test": 2112 | |
| }, | |
| "n_spectra_by_fold": { | |
| "train": 446667, | |
| "val": 55980, | |
| "test": 57437 | |
| }, | |
| "n_spectra_total": 560084, | |
| "n_test_spectra": 57437, | |
| "n_test_formulas": 2112, | |
| "n_test_source_smiles": 5003, | |
| "n_test_canonical_molecules": 4889, | |
| "n_voting_groups_official": 5002, | |
| "n_voting_groups_official_unit": "MSnLib source SMILES string (official; matches the published n_molecules = 5002 grouping)", | |
| "n_voting_spectra_official": 57436, | |
| "n_voting_groups_canonical_view": 4888, | |
| "n_voting_spectra_canonical_view": 57436 | |
| }, | |
| "tables": { | |
| "formula_split.csv": { | |
| "rows": 21107, | |
| "bytes": 424350, | |
| "sha256": "fcc44d1996d25306c884a6f8da30c1447fbe74f93c6fa12a3f271c0475a704b8" | |
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| "sha256": "ac6113867fdda683304533f097fc7287c13271a2deac8e792d1316dcf00264ff" | |
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| "rows": 57437, | |
| "bytes": 7751575, | |
| "sha256": "f2a870ba8ac9a54a36feaf1ecc12929ad9250ade2d082dc31454028c4b66b548" | |
| }, | |
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| "rows": 55980, | |
| "bytes": 7421554, | |
| "sha256": "f4fa5e0f8875991bf9df2bcb67a05437271ee18c317f33d9108f3ec28a887a82" | |
| }, | |
| "test_molecules_voting.csv": { | |
| "rows": 5002, | |
| "bytes": 276185, | |
| "sha256": "edad6ec7d6b6f9fc4763deac5245207aee767c78661532621c87acc5a9b1ee07" | |
| }, | |
| "test_molecules_voting_canonical_view.csv": { | |
| "rows": 4888, | |
| "bytes": 269502, | |
| "sha256": "9fcd16ff4159e665833ea145848f94bee7c44115f4a858dd75fe486f15e92bd0" | |
| } | |
| }, | |
| "retention_times": { | |
| "file": "split_A_full_msnlib/msnlib_rt.csv.gz", | |
| "columns": [ | |
| "row_index", | |
| "rt" | |
| ], | |
| "n_rows": 560084, | |
| "bytes": 1483069, | |
| "sha256": "994053612db874f7ac7985f278e04cc3463f3b93cd649a195bd167c4c6c7d3d8", | |
| "unit": "seconds (source text representation)", | |
| "source": "MSnLib_with_rt.csv (755,984,910 bytes, SHA-256 a5b7c38228287c5c1de401050445319b331ee9a5f17993d6e104e9a734fe2964)", | |
| "alignment": "row_index = 0-based MSnLib.csv data row; first seven columns verified identical row-by-row (560,084 rows, 0 mismatches)", | |
| "used_by": "label-blind grouping / multiple-spectrum voting (Figure 3d)", | |
| "gzipped_only": true | |
| }, | |
| "anomaly": "official voting units are the 5,002 MSnLib source-SMILES groups covering 57,436 spectra (test_molecules_voting.csv); the alternative canonical view merges 114 groups into 4,888 chemically identical molecules (test_molecules_voting_canonical_view.csv); both tables are shipped", | |
| "verification": "split_A_full_msnlib/VERIFY.md (incl. the read-only replay and byte-identical table hashes)" | |
| }, | |
| "B": { | |
| "name": "UltraMS strict-adduct molecule-level split", | |
| "unit": "RDKit canonical isomeric SMILES, per polarity", | |
| "disjointness": "the train / validation / test compound sets of each polarity are pairwise disjoint", | |
| "seeds": { | |
| "split_pos": 42, | |
| "split_neg": 43, | |
| "query": 119 | |
| }, | |
| "modes": { | |
| "neg": { | |
| "collision_energy_values": { | |
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| "compounds_with_single_spectrum": 202, | |
| "invalid_preprocessing_rows": 4054, | |
| "n_compounds": 21293, | |
| "raw_strict_adduct_rows": 144247, | |
| "spectra_per_compound": { | |
| "max": 87, | |
| "mean": 6.584, | |
| "median": 5.0, | |
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| "split_compound_counts": { | |
| "test": 3193, | |
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| "split_spectra_counts": { | |
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| "test": { | |
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| "n_library": 137000, | |
| "n_queries_with_library_positive": 3160, | |
| "n_query": 3193, | |
| "query_msnlib_row_sha256": "2c9e896b1a267295882f6658ad664d6aab1648c37c7d02dfe98248fab69c42c8", | |
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| "val": { | |
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| "query_smiles_sha256": "3000c6a8bd24ae9dd082706d0ef3bcbd40939e1040f5ffe704a9923665f88412" | |
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| "valid_preprocessed_rows": 140193 | |
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| "pos": { | |
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| "redacted_field": "csv", | |
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| "cross_split": { | |
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| }, | |
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| } | |
| } | |
| }, | |
| "figures": { | |
| "mapping_file": "figures_mapping.md", | |
| "split_A_panels": [ | |
| "Figure 2b", | |
| "Figure 2j", | |
| "Figure 3a", | |
| "Figure 3b", | |
| "Figure 3d", | |
| "Figure 3g", | |
| "Figure 3a_sp_4", | |
| "Figure 3a_sp_5", | |
| "single-spectrum baselines Top-1" | |
| ], | |
| "split_B_panels": [ | |
| "Figure 3e", | |
| "Figure 3f", | |
| "Figure 3h", | |
| "Figure 3h_sp_1", | |
| "cross-collision-energy (6,161/2,999)" | |
| ], | |
| "not_this_dataset": [ | |
| "NPLIB1", | |
| "MassSpecGym" | |
| ] | |
| }, | |
| "verification": { | |
| "verifier": "rebuild/verify_release.py", | |
| "checks": 140, | |
| "passed": 140, | |
| "transcript": "VERIFY.md", | |
| "rt_export": { | |
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| "source_sha256": "a5b7c38228287c5c1de401050445319b331ee9a5f17993d6e104e9a734fe2964", | |
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| "n_rows": 560084, | |
| "n_row_mismatches": 0, | |
| "n_extra_rows": 0, | |
| "n_unparsable_rt": 0, | |
| "n_distinct_rt_strings": 8369, | |
| "status": "PASS" | |
| }, | |
| "environment": { | |
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| "hpc_read_only": "Linux, Python 3.10.12, NumPy 2.2.6, RDKit 2026.03.5" | |
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