{
 "metadata": {
  "title": "UltraMS SpectraVerse benchmark: molecule-level 8:1:1 split of the SpectraVerse tandem mass spectral library",
  "upload_type": "dataset",
  "description": "<p>A frozen, molecule-disjoint benchmark table built from the SpectraVerse tandem mass spectral library and released by UltraMS.</p><p><b>Table.</b> <code>Spectraverse.csv</code> contains 464,346 spectra with columns <code>mzs, intensities, smiles, precursor_mz, adduct, collision_energy, fold</code> (707,447,509 bytes; SHA-256 06e084501e91f92cc642c3d60de2863266ff3d0db958354a011e32851bef3976).</p><p><b>Split.</b> Train / validation / test contain 370,362 / 47,825 / 46,159 spectra and 33,846 / 4,231 / 4,231 unique exact SMILES (8:1:1 at the molecule level). The split unit is the exact SMILES string: every spectrum of a SMILES string lies in exactly one fold and no exact SMILES crosses folds (0 of 42,308). The partition is not formula-disjoint: structural isomers share a molecular formula and formulas recur across folds.</p><p><b>Use.</b> Negative-ion structure-family evaluation of the UltraMS manuscript (Figure 2c) and external test set of the ionization-polarity transfer experiment. The frozen assignment is distributed as <code>splits/spectraverse_compound_split.csv</code> (42,308 rows).</p><p>The spectra are the public SpectraVerse library (v1.0.1, Zenodo 10.5281/zenodo.17870921, CC BY 4.0; Gupta, Qiang, Chung, Herbst and Skinnider). UltraMS contributed the CSV representation, the frozen molecule-level split and the release. Released under CC BY 4.0 with attribution to the SpectraVerse authors.</p>",
  "creators": [
   {
    "name": "Li, Yifan"
   },
   {
    "name": "Zhong, Yunhua"
   },
   {
    "name": "Liu, Pan"
   },
   {
    "name": "Xia, Jun"
   }
  ],
  "license": "cc-by-4.0",
  "access_right": "open",
  "language": "eng",
  "version": "1.0.0",
  "keywords": [
   "mass spectrometry",
   "tandem mass spectra",
   "MS/MS",
   "spectral library",
   "SpectraVerse",
   "molecule-level split",
   "negative-ion structure",
   "metabolomics",
   "benchmark",
   "UltraMS"
  ],
  "related_identifiers": [
   {
    "identifier": "10.5281/zenodo.17870921",
    "relation": "isDerivedFrom",
    "scheme": "doi",
    "resource_type": "dataset"
   },
   {
    "identifier": "https://github.com/Dsadd4/UltraMS",
    "relation": "isCompiledBy",
    "scheme": "url",
    "resource_type": "software"
   },
   {
    "identifier": "https://huggingface.co/datasets/dsadd4/UltraMS-Spectraverse-Benchmark",
    "relation": "isSupplementedBy",
    "scheme": "url",
    "resource_type": "dataset"
   }
  ],
  "notes": "The Hugging Face mirror dsadd4/UltraMS-Spectraverse-Benchmark hosts the full table together with the split tables and documentation. The archive attached to this record contains the manifest files (documentation, split tables, stats, checksums)."
 }
}