| IRexp / IRSpectra-Bench — data licensing and attribution |
| ========================================================= |
|
|
| This dataset redistributes ONLY extracted numeric data (IR band lists, 1H/13C shift |
| lists, and resolved structures as SMILES/SELFIES/InChIKey) together with each record's |
| source DOI/accession. No source full text, figures, or PDFs are redistributed. |
|
|
| Every record carries stamped licence fields |
| ------------------------------------------- |
| After `scripts/join_pmc_licences.py` (Europe PMC join) plus Crossref empty-licence recovery (2026-08-27): |
|
|
| | Field | Meaning | |
| |---|---| |
| | `license` | Normalised label (CC-BY, CC-BY-NC*, CC0, CC-BY-SA-4.0, EMPTY, UNKNOWN, …) | |
| | `license_raw` | Europe PMC `license` string (PMC rows) or Chemotion landing-page term | |
| | `license_pool` | `commercial` \| `non_commercial` \| `sharealike` \| `empty_unknown` \| `other` | |
| | `license_source` | `europepmc` \| `chemotion` | |
| | `pmcid` | Normalised PMCID when source is PMC | |
|
|
| Full corpus: `data/irexp/irexp.jsonl.gz` (121,233 records) — **kept on disk with |
| per-record licence**; filter at release time. |
|
|
| Licence pools (record counts) |
| ----------------------------- |
| | Pool | Records | Redistribution policy | |
| |---|---:|---| |
| | **commercial** (CC0 + CC-BY) | **88,545** | Primary Sci Data / Zenodo redistributable artifact | |
| | non_commercial (CC-BY-NC*) | 21,823 | Held aside — `licence_pools/irexp_non_commercial.jsonl.gz` | |
| | sharealike (Chemotion CC-BY-SA-4.0 + rare PMC CC-BY-SA) | 1,897 | Separate SA file — honour ShareAlike | |
| | empty_unknown (EMPTY / no EPMC hit) | 8,963 | **Excluded** from commercial Zenodo pool | |
| | other (CC-BY-ND via Crossref recovery) | 5 | Held aside — `licence_pools/irexp_other.jsonl.gz` | |
|
|
| Provenance (unchanged totals): PMC-sourced 119,345; Chemotion 1,888. |
| Unique PMCIDs joined: 15,416. See `docs/scientific_data/LICENCE_REMEDIATION.md`. |
|
|
| Materialise pools |
| ----------------- |
| ``` |
| python scripts/join_pmc_licences.py |
| python scripts/split_license_pools.py |
| python scripts/split_license_pools.py --write OUT/ |
| python scripts/split_license_pools.py --write-sources OUT/ |
| ``` |
|
|
| Pre-built files live under `data/irexp/licence_pools/`. |
|
|
| Attribution |
| ----------- |
| Re-users must (a) cite the dataset via its archival Zenodo DOI (see PAPER.md |
| "Data and code availability"), (b) attribute originating publications via each |
| record's `source_doi` / `pmcid`, and (c) honour each record's `license` / |
| `license_pool`. Commercial ML redistribution should use the **commercial** pool |
| only. Chemotion-derived or mixed-SA redistributions must remain CC-BY-SA-4.0. |
|
|
| Code |
| ---- |
| The code in this repository is released under the MIT License (see top-level LICENSE). |
|
|
| Hugging Face |
| ------------ |
| The public mirror `ilkhamfy/IRexp` previously overclaimed blanket CC-BY for PMC rows. |
| Re-issue after remediation — see `docs/scientific_data/LICENCE_REMEDIATION.md` § HF |
| re-upload. No credentials are committed here. |
|
|
