pretty_name: UltraMS SpectraVerse dataset (molecule-level 8:1:1 split)
license: cc-by-4.0
language:
- en
size_categories:
- 100K<n<1M
task_categories:
- other
configs:
- config_name: spectraverse_split
data_files: splits/spectraverse_compound_split.csv
- config_name: spectraverse_spectra
data_files: Spectraverse.csv
UltraMS SpectraVerse dataset
A frozen, molecule-disjoint conversion of the SpectraVerse tandem mass spectral library, released by UltraMS. This is a data resource, not a standalone benchmark. The manuscript uses it as the spectrum source of the negative-ion structure-family evaluation (Figure 2c; 661 molecule-spectrum pairs after negative-ion selection and MoNA exclusion) and as one of the three structure-annotated sources (with MassSpecGym and MSnLib) for the contrastively enhanced UltraMS training, chemical-class evaluation and UltraAtlas reference spectra.
Contents
| file | description |
|---|---|
Spectraverse.csv |
464,346 spectra; columns mzs, intensities, smiles, precursor_mz, adduct, collision_energy, fold; 707,447,509 B, SHA-256 06e084501e91f92cc642c3d60de2863266ff3d0db958354a011e32851bef3976 |
splits/spectraverse_compound_split.csv |
42,308 exact SMILES → fold (train / validation / test) with n_spectra |
README.md, NOTICE.md, VERIFY.md, stats.json, SHA256SUMS |
documentation, attribution, verification and checksums |
Split
| fold | spectra | unique exact SMILES |
|---|---|---|
| train | 370,362 | 33,846 |
| validation | 47,825 | 4,231 |
| test | 46,159 | 4,231 |
The split unit is the exact SMILES string: every spectrum of a SMILES string lies in one fold and no string crosses folds (molecule/SMILES-disjoint 8:1:1). It is not formula-disjoint: structural isomers share a formula and formulas recur across folds.
Usage
import pandas as pd
base = "https://huggingface.co/datasets/dsadd4/UltraMS-Spectraverse-Dataset/resolve/v1.0.0/"
spectra = pd.read_csv(base + "Spectraverse.csv")
split = pd.read_csv(base + "splits/spectraverse_compound_split.csv")
test = spectra[spectra.fold == "test"]
Provenance and licence
The spectra are the public SpectraVerse library (SpectraVerse v1.0.1, Zenodo doi: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; attribution to the SpectraVerse authors is required.