Refresh release stats after DOI update
Browse files- stats.json +751 -751
stats.json
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},
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"msnlib_original_release": {
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"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.",
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"zenodo_record": "10.5281/zenodo.11163380",
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"license": "CC BY 4.0",
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"format": "18 per-file MS2 JSONL record lists (*_ms2.json)",
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"n_files": 18,
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"n_records_total": 560084,
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"n_records_equals_csv_data_rows": true
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},
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"msnlib_candidates": {
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"file": "MSnLib_candidates.json",
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"bytes": 1368264026,
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"sha256": "125a1cdcc57a3fcef8cc76d5322ac0c434cd09b0bfb9e0c9d28bddf052f45fcc",
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"content": "JSON object mapping a query SMILES string to its candidate SMILES list (9,886 query entries)",
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"purpose": "candidate SMILES lists behind the single-spectrum candidate-ranking task (Figure 3a/3b/3d/3g)",
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"hosted": "Hugging Face dataset dsadd4/UltraMS-MSnLib-Benchmark (not part of this manifest)"
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},
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"msnlib_with_rt": {
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"file": "MSnLib_with_rt.csv",
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"bytes": 755984910,
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"sha256": "a5b7c38228287c5c1de401050445319b331ee9a5f17993d6e104e9a734fe2964",
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"columns": [
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"mzs",
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"intensities",
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"smiles",
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"precursor_mz",
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"adduct",
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"collision_energy",
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"fold",
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"rt"
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],
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"role": "source of the compact retention-time table split_A_full_msnlib/msnlib_rt.csv.gz",
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"alignment": "first seven columns identical to MSnLib.csv row-by-row in the same order (560,084 rows, 0 mismatches, 0 unparsable RT values)"
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}
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"original_value_replaced": true,
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"sha256": "af1a18d25e14f24a35c308ec9f695777d6268a2ee505553b0b590be85babc412"
|
| 759 |
}
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|
| 760 |
}
|
| 761 |
-
}
|
|
|
|
|
|
| 1 |
{
|
| 2 |
+
"release": {
|
| 3 |
+
"name": "ultrams_msnlib_benchmark_v1",
|
| 4 |
+
"title": "UltraMS MSnLib benchmark: full-library formula-level split (A) and strict-adduct molecule-level library-search split (B)",
|
| 5 |
+
"version": "1.0.0",
|
| 6 |
+
"date": "2026-11-04",
|
| 7 |
+
"license": "CC BY 4.0",
|
| 8 |
+
"file_count_excluding_stats_and_sums": 59,
|
| 9 |
+
"bytes_excluding_stats_and_sums": 194215545,
|
| 10 |
+
"csv_and_csv_gz_pairs": 16,
|
| 11 |
+
"documentation": [
|
| 12 |
+
"README.md",
|
| 13 |
+
"figures_mapping.md",
|
| 14 |
+
"VERIFY.md",
|
| 15 |
+
"NOTICE.md"
|
| 16 |
+
]
|
| 17 |
+
},
|
| 18 |
+
"source": {
|
| 19 |
+
"msnlib_csv": {
|
| 20 |
+
"data_rows": 560084,
|
| 21 |
+
"physical_lines": 560085,
|
| 22 |
+
"bytes": 752707651,
|
| 23 |
+
"sha256": "be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07",
|
| 24 |
+
"columns": [
|
| 25 |
+
"mzs",
|
| 26 |
+
"intensities",
|
| 27 |
+
"smiles",
|
| 28 |
+
"precursor_mz",
|
| 29 |
+
"adduct",
|
| 30 |
+
"collision_energy",
|
| 31 |
+
"fold"
|
| 32 |
+
],
|
| 33 |
+
"csv_line_to_data_row": "physical line = data row + 2 (header = line 1, no embedded newlines)",
|
| 34 |
+
"distribution": "distributed with the Hugging Face dataset placeholder dsadd4/UltraMS-MSnLib-Benchmark"
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
| 35 |
},
|
| 36 |
+
"msnlib_original_release": {
|
| 37 |
+
"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.",
|
| 38 |
+
"zenodo_record": "10.5281/zenodo.11163380",
|
| 39 |
+
"license": "CC BY 4.0",
|
| 40 |
+
"format": "18 per-file MS2 JSONL record lists (*_ms2.json)",
|
| 41 |
+
"n_files": 18,
|
| 42 |
+
"n_records_total": 560084,
|
| 43 |
+
"n_records_equals_csv_data_rows": true
|
| 44 |
+
},
|
| 45 |
+
"msnlib_candidates": {
|
| 46 |
+
"file": "MSnLib_candidates.json",
|
| 47 |
+
"bytes": 1368264026,
|
| 48 |
+
"sha256": "125a1cdcc57a3fcef8cc76d5322ac0c434cd09b0bfb9e0c9d28bddf052f45fcc",
|
| 49 |
+
"content": "JSON object mapping a query SMILES string to its candidate SMILES list (9,886 query entries)",
|
| 50 |
+
"purpose": "candidate SMILES lists behind the single-spectrum candidate-ranking task (Figure 3a/3b/3d/3g)",
|
| 51 |
+
"hosted": "Hugging Face dataset dsadd4/UltraMS-MSnLib-Benchmark (not part of this manifest)"
|
| 52 |
+
},
|
| 53 |
+
"msnlib_with_rt": {
|
| 54 |
+
"file": "MSnLib_with_rt.csv",
|
| 55 |
+
"bytes": 755984910,
|
| 56 |
+
"sha256": "a5b7c38228287c5c1de401050445319b331ee9a5f17993d6e104e9a734fe2964",
|
| 57 |
+
"columns": [
|
| 58 |
+
"mzs",
|
| 59 |
+
"intensities",
|
| 60 |
+
"smiles",
|
| 61 |
+
"precursor_mz",
|
| 62 |
+
"adduct",
|
| 63 |
+
"collision_energy",
|
| 64 |
+
"fold",
|
| 65 |
+
"rt"
|
| 66 |
+
],
|
| 67 |
+
"role": "source of the compact retention-time table split_A_full_msnlib/msnlib_rt.csv.gz",
|
| 68 |
+
"alignment": "first seven columns identical to MSnLib.csv row-by-row in the same order (560,084 rows, 0 mismatches, 0 unparsable RT values)"
|
| 69 |
+
}
|
| 70 |
+
},
|
| 71 |
+
"hosted_files": {
|
| 72 |
+
"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",
|
| 73 |
+
"manifest": {
|
| 74 |
+
"file_count": 59,
|
| 75 |
+
"bytes": 194215545
|
| 76 |
+
},
|
| 77 |
+
"large_files": [
|
| 78 |
+
{
|
| 79 |
+
"file": "MSnLib.csv",
|
| 80 |
+
"bytes": 752707651,
|
| 81 |
+
"sha256": "be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07",
|
| 82 |
+
"purpose": "full source CSV: one row per MSnLib spectrum; all row_index / msnlib_csv_data_row pointers resolve here"
|
| 83 |
+
},
|
| 84 |
+
{
|
| 85 |
+
"file": "MSnLib_candidates.json",
|
| 86 |
+
"bytes": 1368264026,
|
| 87 |
+
"sha256": "125a1cdcc57a3fcef8cc76d5322ac0c434cd09b0bfb9e0c9d28bddf052f45fcc",
|
| 88 |
+
"purpose": "candidate SMILES lists for the single-spectrum candidate-ranking task"
|
| 89 |
+
}
|
| 90 |
+
]
|
| 91 |
+
},
|
| 92 |
+
"splits": {
|
| 93 |
+
"A": {
|
| 94 |
+
"name": "UltraMS MSnLib formula-level split",
|
| 95 |
+
"unit": "neutral molecular formula (RDKit CalcMolFormula from the source SMILES)",
|
| 96 |
+
"disjointness": "formula-disjoint (every formula lies in exactly one fold; 0 conflicts)",
|
| 97 |
+
"fold_source": "frozen `fold` column of MSnLib.csv",
|
| 98 |
+
"all_adducts": true,
|
| 99 |
+
"counts": {
|
| 100 |
+
"n_formulas": 21107,
|
| 101 |
+
"n_formulas_by_fold": {
|
| 102 |
+
"train": 16885,
|
| 103 |
+
"val": 2110,
|
| 104 |
+
"test": 2112
|
| 105 |
+
},
|
| 106 |
+
"n_spectra_by_fold": {
|
| 107 |
+
"train": 446667,
|
| 108 |
+
"val": 55980,
|
| 109 |
+
"test": 57437
|
| 110 |
+
},
|
| 111 |
+
"n_spectra_total": 560084,
|
| 112 |
+
"n_test_spectra": 57437,
|
| 113 |
+
"n_test_formulas": 2112,
|
| 114 |
+
"n_test_source_smiles": 5003,
|
| 115 |
+
"n_test_canonical_molecules": 4889,
|
| 116 |
+
"n_voting_groups_official": 5002,
|
| 117 |
+
"n_voting_groups_official_unit": "MSnLib source SMILES string (official; matches the published n_molecules = 5002 grouping)",
|
| 118 |
+
"n_voting_spectra_official": 57436,
|
| 119 |
+
"n_voting_groups_canonical_view": 4888,
|
| 120 |
+
"n_voting_spectra_canonical_view": 57436
|
| 121 |
+
},
|
| 122 |
+
"tables": {
|
| 123 |
+
"formula_split.csv": {
|
| 124 |
+
"rows": 21107,
|
| 125 |
+
"bytes": 424350,
|
| 126 |
+
"sha256": "fcc44d1996d25306c884a6f8da30c1447fbe74f93c6fa12a3f271c0475a704b8"
|
| 127 |
+
},
|
| 128 |
+
"row_formula_fold.csv": {
|
| 129 |
+
"rows": 560084,
|
| 130 |
+
"bytes": 13351630,
|
| 131 |
+
"sha256": "ac6113867fdda683304533f097fc7287c13271a2deac8e792d1316dcf00264ff"
|
| 132 |
+
},
|
| 133 |
+
"test_spectra.csv": {
|
| 134 |
+
"rows": 57437,
|
| 135 |
+
"bytes": 7751575,
|
| 136 |
+
"sha256": "f2a870ba8ac9a54a36feaf1ecc12929ad9250ade2d082dc31454028c4b66b548"
|
| 137 |
+
},
|
| 138 |
+
"val_spectra.csv": {
|
| 139 |
+
"rows": 55980,
|
| 140 |
+
"bytes": 7421554,
|
| 141 |
+
"sha256": "f4fa5e0f8875991bf9df2bcb67a05437271ee18c317f33d9108f3ec28a887a82"
|
| 142 |
+
},
|
| 143 |
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"test_molecules_voting.csv": {
|
| 144 |
+
"rows": 5002,
|
| 145 |
+
"bytes": 276185,
|
| 146 |
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"sha256": "edad6ec7d6b6f9fc4763deac5245207aee767c78661532621c87acc5a9b1ee07"
|
| 147 |
+
},
|
| 148 |
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"test_molecules_voting_canonical_view.csv": {
|
| 149 |
+
"rows": 4888,
|
| 150 |
+
"bytes": 269502,
|
| 151 |
+
"sha256": "9fcd16ff4159e665833ea145848f94bee7c44115f4a858dd75fe486f15e92bd0"
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