| --- |
| 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 |
|
|
| ```python |
| 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. |
|
|
