| { |
| "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)." |
| } |
| } |
