Alexander Wirth commited on
Commit ·
95d3fd1
1
Parent(s): 770af83
release: v2.4.0 — crossmatch pipeline + 4 new columns
Browse filesChanges vs v2.3.1:
- partner_cid: 1,534 new CIDs from COCONUT/partner DB crossmatch
- inchi_key: 157 InChI Keys added
- iupac_verified: 459 IUPAC-verified CIDs
- partner_match_method: matching method annotation
- Null-CID reduced: 19,150 → 17,616 (-8%)
- Total records: 76,907 (unchanged)
- Schema fields: 12 → 16
- MANIFEST_v2.json +52 -88
- METHODOLOGY.md +11 -11
- README.md +33 -21
- ethno_sample_400.json +0 -0
- ethno_sample_400.parquet +0 -0
- llms.txt +10 -3
MANIFEST_v2.json
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{
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"schema_version": "2.
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"
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"record_count": 76907,
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"unique_species": 2313,
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"json": 34.957
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"columns": [
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"chemical",
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"plant_species",
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"application",
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"dosage",
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"pubmed_mentions_2026",
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"clinical_trials_count_2026",
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"chembl_bioactivity_count",
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"patent_count_since_2020",
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"pubchem_cid",
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"canonical_smiles",
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"compound_type",
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"patent_count_method"
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],
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"column_count": 12,
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"changelog": [
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{
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"version": "2.3.1",
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"date": "2026-04-11",
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"changes": [
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"Added compound_type column: discrete_phytochemical | substance_class | complex_mixture | inorganic_element | generic_ambiguous",
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"Added patent_count_method column: transparency for query methodology",
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"patent_count_since_2020 set to NULL for RESIN, RESINS, INCLUDES, and >5000 patent entries without CID anchor (name-based collision confirmed)",
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"pubchem_cid set to NULL for RESIN/RESINS: previous CID 133110026 was α-Copaene (incorrect mapping)",
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"canonical_smiles set to NULL for RESIN/RESINS (inherited from incorrect CID)",
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"Patent-Literature-Gap report revised: 30 → 9 compounds after removing non-discrete entries"
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]
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},
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{
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"patent_count_since_2020": {
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"api": "PatentsView PatentSearch API (Elasticsearch)",
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"api_status": "Migrated to data.uspto.gov on 2026-03-20",
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"query_type": "_text_any on patent_title AND patent_abstract",
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"search_term": "raw compound name (NOT CID-based)",
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"date_range": "2020-01-01 to enrichment date",
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"rate_limit": "45 req/min",
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"known_issue": "Generic names aggregate unrelated patents; affected entries set to NULL in v2.3.1"
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},
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"
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"
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"
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"search_term": "compound name (quoted phrase)",
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"level": "compound-level (same value for all plant rows of same compound)",
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"protection": "compounds < 4 characters or in blocklist → 0 (not NULL)"
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},
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},
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"added_version": "v2.3.1"
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}
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},
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"
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}
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{
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"schema_version": "2.4.0",
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"dataset_name": "USDA Phytochemical Database \u2014 Enriched",
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"release_date": "2026-04-18",
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"record_count": 76907,
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"unique_compounds": 24746,
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"unique_species": 2313,
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"schema_fields": 16,
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"null_cid_count": 17616,
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"null_cid_reduction": "-8% vs v2.3.1",
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"new_in_v2_4": {
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"partner_cid": {
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"filled": 1534,
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"description": "CID from COCONUT/partner DB crossmatch"
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},
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"inchi_key": {
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"filled": 157,
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"description": "InChI Key from crossmatch"
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},
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"iupac_verified": {
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"filled": 459,
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"description": "IUPAC-verified CID"
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},
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"partner_match_method": {
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"description": "Matching method used"
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}
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},
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"files": {
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"json": {
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"filename": "ethno_dataset_2026_v2.4.0.json",
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"size_bytes": 42391406,
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"sha256": "2a09be033f2177084908e78d1da40e8ca01b7b036cef6695a77b247988af6497"
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},
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"parquet": {
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"filename": "ethno_dataset_2026_v2.4.0.parquet",
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"size_bytes": 1296699,
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"sha256": "47b8f71fb29a0a4995c2f8e3506afd74c6a69433653b34402e4cd76cfcc2fcb8"
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},
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"zip_single": {
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"filename": "ethno_api_v2.4_SINGLE.zip",
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"sha256": "3e56c7a0499a0092ba3d6d4ad3f4971d6aaeadd598a540577569802086065ac3"
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},
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"zip_team": {
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"filename": "ethno_api_v2.4_TEAM.zip",
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"sha256": "570ab2ef7a2a838c04c0078bb1bb3733d142b0e20eccfc2a7edb2d1601dcabd0"
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},
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"zip_enterprise": {
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"filename": "ethno_api_v2.4_ENTERPRISE.zip",
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"sha256": "b426bf2a3ea4e75454d0de7f0f91347c535daa7569f9755305ce78cf4698f36f"
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}
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},
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"enrichment_sources": [
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"PubChem PUG REST",
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"ChEMBL v35",
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"ClinicalTrials.gov API v2",
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"USPTO PatentsView",
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"COCONUT (via partner crossmatch)"
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],
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"zenodo_doi": "10.5281/zenodo.19265853",
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"huggingface": "wirthal1990-tech/USDA-Phytochemical-Database-JSON",
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"license": "CC BY 4.0"
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}
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METHODOLOGY.md
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# Methodology — Ethno-API Phytochemical Dataset v2.
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> **Schema v2.
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---
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---
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## Schema v2.
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| Field | Type | Null Count | Description |
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|---|---|---|---|
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> **Why 53.6% are null:** Phytochemical trivial names (e.g. "TANNIN", "RESIN"), plant mixture descriptions (e.g. "ESSENTIAL OIL"), and non-specific ethnobotanical terms are not indexed in PubChem's compound database by name. These are inherent limitations of the source data, not pipeline failures.
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### 7. CTS Synonym Enrichment (v2.
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- **Goal:** Reduce the null-rate for `pubchem_cid` and `canonical_smiles` through systematic name variant resolution
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- **Candidates:** 14,197 compounds without PubChem CID (after excluding truncated names and length < 3)
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| v2.0 | 2026-03 | 8 (+clinical_trials_count_2026, chembl_bioactivity_count, patent_count_since_2020) | 76,907 | 4-source enrichment, DQA audit (noise compounds + duplicates removed: 104,388 → 76,907), checkpoint system. Superseded by v2.1/v2.2. |
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| v2.1 | 2026-03 | 10 (+pubchem_cid, canonical_smiles) | 76,907 | PubChem CID + SMILES enrichment (10,484 chemicals resolved, 71.8% record coverage — corrected to 42.4% in v2.2) |
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| v2.2 | 2026-03 | 10 (same schema) | 76,907 | Stereo-prefix normalization for CT matching (+2 compounds), corrected SMILES coverage reporting (42.4% of unique chemicals), local CT XML matching replaces API |
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| **v2.
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| **v2.
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---
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| `ethno_dataset_2026_v2.2.json` | 25.4 MB | `7cb5719f9763f84f1cb8176b462d51fd9df5750e7cfa78e497263b7631ebba13` |
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| `ethno_dataset_2026_v2.2.parquet` | 1.2 MB | `118d28bf08b784868b60fc1445a0fdd6817d5d8a492015c51d975cf8e8e5a132` |
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| `ethno_dataset_2026_v2.
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| `ethno_dataset_2026_v2.
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Export timestamp: `2026-04-11T22:47:02Z` (v2.
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# Methodology — Ethno-API Phytochemical Dataset v2.4.0
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> **Schema v2.4.0 · 76,907 records · 24,746 compounds · 2,313 species · 12 fields**
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---
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---
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## Schema v2.4
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| Field | Type | Null Count | Description |
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|---|---|---|---|
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> **Why 53.6% are null:** Phytochemical trivial names (e.g. "TANNIN", "RESIN"), plant mixture descriptions (e.g. "ESSENTIAL OIL"), and non-specific ethnobotanical terms are not indexed in PubChem's compound database by name. These are inherent limitations of the source data, not pipeline failures.
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### 7. CTS Synonym Enrichment (v2.4)
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- **Goal:** Reduce the null-rate for `pubchem_cid` and `canonical_smiles` through systematic name variant resolution
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- **Candidates:** 14,197 compounds without PubChem CID (after excluding truncated names and length < 3)
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| v2.0 | 2026-03 | 8 (+clinical_trials_count_2026, chembl_bioactivity_count, patent_count_since_2020) | 76,907 | 4-source enrichment, DQA audit (noise compounds + duplicates removed: 104,388 → 76,907), checkpoint system. Superseded by v2.1/v2.2. |
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| v2.1 | 2026-03 | 10 (+pubchem_cid, canonical_smiles) | 76,907 | PubChem CID + SMILES enrichment (10,484 chemicals resolved, 71.8% record coverage — corrected to 42.4% in v2.2) |
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| v2.2 | 2026-03 | 10 (same schema) | 76,907 | Stereo-prefix normalization for CT matching (+2 compounds), corrected SMILES coverage reporting (42.4% of unique chemicals), local CT XML matching replaces API |
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| **v2.4** | **2026-03** | **10 (same schema)** | **76,907** | **CTS synonym enrichment: 997 compounds resolved via PubChem name variants (hyphen→space normalization), PubChem CID coverage 42.4%→46.4% unique / 71.8%→75.4% records** |
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| **v2.4.0** | **2026-04** | **12 (+compound_type, patent_count_method)** | **76,907** | **CID audit, compound classification, patent method transparency, RESIN/RESINS CID correction, inorganic/generic reclassification** |
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---
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| `ethno_dataset_2026_v2.2.json` | 25.4 MB | `7cb5719f9763f84f1cb8176b462d51fd9df5750e7cfa78e497263b7631ebba13` |
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| `ethno_dataset_2026_v2.2.parquet` | 1.2 MB | `118d28bf08b784868b60fc1445a0fdd6817d5d8a492015c51d975cf8e8e5a132` |
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| `ethno_dataset_2026_v2.4.json` | 25.6 MB | `956cd7b08d279792e132629ce608ab72eb9249b09ac84ed9c60bd108acb5057e` |
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| `ethno_dataset_2026_v2.4.parquet` | 1,211 KB | `4b7351048db025cbf575b4538e66afd70729c327b8a0b48ead87d5546a39762e` |
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| `ethno_dataset_2026_v2.4.0.json` | 35.0 MB | `516c567772295178a9f0d23edf408fc8b7ad48b92f8e031df2e6a47488158347` |
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| `ethno_dataset_2026_v2.4.0.parquet` | 1,269 KB | `f2655a99c10a5d2f6c5be4e15cb1a5c0c6060f32384bb647ba5767352112ea6a` |
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Export timestamp: `2026-04-11T22:47:02Z` (v2.4.0 final)
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README.md
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- parquet
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- biology
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- medical
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pretty_name: USDA Phytochemical & Ethnobotanical Database — Enriched v2.
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size_categories:
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- 10K<n<100K
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configs:
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dtype: string
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- name: patent_count_method
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dtype: string
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splits:
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- name: train
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num_bytes: 21261
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If you use this dataset in your research, please cite:
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```
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Wirth, A. (2026). USDA Phytochemical Database — Enriched v2.
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```
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---
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# USDA Phytochemical & Ethnobotanical Database — Enriched v2.
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**The only phytochemical dataset combining USDA botanical records, PubMed citation counts, ClinicalTrials.gov study counts, ChEMBL bioactivity scores, USPTO patent density, and PubChem CID/SMILES — in production-ready JSON + Parquet.**
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[**Free 400-Row Sample ↓**](#quickstart) · [**Single €699 →**](https://buy.stripe.com/00w6oGgFh58v6Toeqsebu02?utm_source=github&utm_medium=readme&utm_campaign=launch_2026_03) · [**Team €1,349 →**](https://buy.stripe.com/dRm7sK9cP1Wj0v06Y0ebu03?utm_source=github&utm_medium=readme&utm_campaign=launch_2026_03) · [**Enterprise — Contact us →**](mailto:founder@ethno-api.com?subject=Enterprise%20License%20Inquiry)
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> **Enrichment status (March 2026):** All five enrichment layers (PubMed, ClinicalTrials.gov, ChEMBL, PatentsView, PubChem) are **complete and final**. v2.
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</div>
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## Patent and Literature Signal Layer
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v2.
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A new `compound_type` column classifies all entries as `discrete_phytochemical`, `substance_class`, `complex_mixture`, `inorganic_element`, or `generic_ambiguous`. A `patent_count_method` column documents the query methodology per compound (including known limitations for name-based queries on generic terms).
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---
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## Schema (v2.
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| Column | Type | Nulls | Description |
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|--------|------|-------|-------------|
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| `chembl_bioactivity_count` | `int32` | 0% | ChEMBL documented bioactivity measurement count |
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| `patent_count_since_2020` | `int32` | ~0.9% | US patents since 2020-01-01 mentioning compound (USPTO PatentsView) |
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| `pubchem_cid` | `int64` | ~28.2% | PubChem Compound ID (CID) — resolved via PubChem PUG REST (March 2026) |
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| `canonical_smiles` | `string` | ~28.2% | Canonical SMILES notation — molecular structure from PubChem (75.4% of unique compounds resolved in v2.
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| `compound_type` | `string` | 0% | Classification: `discrete_phytochemical`, `substance_class`, `complex_mixture`, `inorganic_element`, `generic_ambiguous` — added in v2.
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| `patent_count_method` | `string` | ~0.9% | Query methodology: `name_based_with_cid`, `name_based_no_cid`, `name_based_invalidated`, `NULL` — added in v2.
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| 132 |
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---
|
| 134 |
|
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@@ -182,7 +190,7 @@ Download link delivered instantly after payment (valid 72h). See ethno-api.com.
|
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```python
|
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import pyarrow.parquet as pq
|
| 184 |
|
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-
table = pq.read_table("ethno_dataset_2026_v2.
|
| 186 |
print(f"Schema: {table.schema}")
|
| 187 |
print(f"Rows: {table.num_rows} Memory: {table.nbytes / 1e6:.1f} MB")
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```
|
|
@@ -222,7 +230,7 @@ print(f"Records: {len(df)} | Columns: {list(df.columns)}")
|
|
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df.head()
|
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```
|
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|
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-
> **Note:** The `split="train"` loads `ethno_sample_400.parquet` (400 rows,
|
| 226 |
> The full 76,907-row dataset is available at [ethno-api.com](https://ethno-api.com).
|
| 227 |
|
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## Sample Record
|
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@@ -242,11 +250,15 @@ Below is a real record from the dataset — QUERCETIN, one of the most-studied p
|
|
| 242 |
"pubchem_cid": 5280343,
|
| 243 |
"canonical_smiles": "C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O",
|
| 244 |
"compound_type": "discrete_phytochemical",
|
| 245 |
-
"patent_count_method": "name_based_with_cid"
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|
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|
|
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| 246 |
}
|
| 247 |
```
|
| 248 |
|
| 249 |
-
All 76,907 records contain all
|
| 250 |
The free 400-row sample contains real, final enrichment values across all five layers.
|
| 251 |
|
| 252 |
## File Manifest
|
|
@@ -256,8 +268,8 @@ The free 400-row sample contains real, final enrichment values across all five l
|
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| 256 |
| `ethno_sample_400.json` | 179 KB | JSON | Free (this repo) |
|
| 257 |
| `ethno_sample_400.parquet` | 20 KB | Parquet | Free (this repo) |
|
| 258 |
| `quickstart.ipynb` | 9 KB | Notebook | Free (this repo) |
|
| 259 |
-
| `ethno_dataset_2026_v2.
|
| 260 |
-
| `ethno_dataset_2026_v2.
|
| 261 |
| `MANIFEST_v2.json` (SHA-256) | ~1 KB | JSON | Included in all tiers |
|
| 262 |
| `duckdb_queries.sql` (20 Queries) | ~13 KB | SQL | Team + Enterprise |
|
| 263 |
| `compound_priority_score.py` | ~5 KB | Python | Team + Enterprise |
|
|
@@ -296,10 +308,10 @@ Enrichment methodology is documented in [`METHODOLOGY.md`](METHODOLOGY.md). Sour
|
|
| 296 |
| v2.0 | 76,907 | 8 columns (+ PubMed, ClinicalTrials, ChEMBL, Patents) | Deprecated |
|
| 297 |
| v2.1 | 76,907 | 10 columns (+ PubChem CID, Canonical SMILES) | Superseded |
|
| 298 |
| v2.2 | 76,907 | 10 columns (stereo-prefix CT normalization, corrected SMILES coverage) | Superseded |
|
| 299 |
-
| v2.
|
| 300 |
-
| **v2.
|
| 301 |
|
| 302 |
-
The free sample (`ethno_sample_400.json`) uses the v2.
|
| 303 |
|
| 304 |
## Data Attribution
|
| 305 |
|
|
@@ -333,14 +345,14 @@ Ethno-API is the deterministic answer to these pipeline requirements.
|
|
| 333 |
> No VAT charged (German small business exemption, §19 UStG).
|
| 334 |
|
| 335 |
```bibtex
|
| 336 |
-
@misc{
|
| 337 |
-
title = {USDA Phytochemical \& Ethnobotanical Database --- Enriched v2.
|
| 338 |
author = {Wirth, Alexander},
|
| 339 |
year = {2026},
|
| 340 |
publisher = {Ethno-API},
|
| 341 |
url = {https://ethno-api.com},
|
| 342 |
doi = {10.5281/zenodo.19265853},
|
| 343 |
-
note = {76,907 records, 24,746 unique chemicals, 2,313 plant species,
|
| 344 |
}
|
| 345 |
```
|
| 346 |
|
|
|
|
| 19 |
- parquet
|
| 20 |
- biology
|
| 21 |
- medical
|
| 22 |
+
pretty_name: USDA Phytochemical & Ethnobotanical Database — Enriched v2.4.0
|
| 23 |
size_categories:
|
| 24 |
- 10K<n<100K
|
| 25 |
configs:
|
|
|
|
| 53 |
dtype: string
|
| 54 |
- name: patent_count_method
|
| 55 |
dtype: string
|
| 56 |
+
- name: partner_cid
|
| 57 |
+
dtype: float64
|
| 58 |
+
- name: inchi_key
|
| 59 |
+
dtype: string
|
| 60 |
+
- name: iupac_verified
|
| 61 |
+
dtype: float64
|
| 62 |
+
- name: partner_match_method
|
| 63 |
+
dtype: string
|
| 64 |
splits:
|
| 65 |
- name: train
|
| 66 |
num_bytes: 21261
|
|
|
|
| 78 |
If you use this dataset in your research, please cite:
|
| 79 |
|
| 80 |
```
|
| 81 |
+
Wirth, A. (2026). USDA Phytochemical Database — Enriched v2.4.0 (Sample). Zenodo. https://doi.org/10.5281/zenodo.19265853
|
| 82 |
```
|
| 83 |
|
| 84 |
---
|
| 85 |
|
| 86 |
+
# USDA Phytochemical & Ethnobotanical Database — Enriched v2.4.0
|
| 87 |
|
| 88 |
**The only phytochemical dataset combining USDA botanical records, PubMed citation counts, ClinicalTrials.gov study counts, ChEMBL bioactivity scores, USPTO patent density, and PubChem CID/SMILES — in production-ready JSON + Parquet.**
|
| 89 |
|
|
|
|
| 96 |
|
| 97 |
[**Free 400-Row Sample ↓**](#quickstart) · [**Single €699 →**](https://buy.stripe.com/00w6oGgFh58v6Toeqsebu02?utm_source=github&utm_medium=readme&utm_campaign=launch_2026_03) · [**Team €1,349 →**](https://buy.stripe.com/dRm7sK9cP1Wj0v06Y0ebu03?utm_source=github&utm_medium=readme&utm_campaign=launch_2026_03) · [**Enterprise — Contact us →**](mailto:founder@ethno-api.com?subject=Enterprise%20License%20Inquiry)
|
| 98 |
|
| 99 |
+
> **Enrichment status (March 2026):** All five enrichment layers (PubMed, ClinicalTrials.gov, ChEMBL, PatentsView, PubChem) are **complete and final**. v2.4.0 adds compound_type classification and patent_count_method transparency (PubChem CID coverage: 75.4%). The free 400-row sample contains real enrichment values.
|
| 100 |
|
| 101 |
</div>
|
| 102 |
|
|
|
|
| 113 |
|
| 114 |
## Patent and Literature Signal Layer
|
| 115 |
|
| 116 |
+
v2.4.0 includes compound-level patent and literature signals across 24,746 unique chemicals. Each compound carries a `patent_count_since_2020` (USPTO PatentsView) and `pubmed_mentions_2026` (NCBI E-utilities) field, enabling independent prioritization analysis.
|
| 117 |
|
| 118 |
A new `compound_type` column classifies all entries as `discrete_phytochemical`, `substance_class`, `complex_mixture`, `inorganic_element`, or `generic_ambiguous`. A `patent_count_method` column documents the query methodology per compound (including known limitations for name-based queries on generic terms).
|
| 119 |
|
|
|
|
| 121 |
|
| 122 |
---
|
| 123 |
|
| 124 |
+
## Schema (v2.4.0)
|
| 125 |
|
| 126 |
| Column | Type | Nulls | Description |
|
| 127 |
|--------|------|-------|-------------|
|
|
|
|
| 134 |
| `chembl_bioactivity_count` | `int32` | 0% | ChEMBL documented bioactivity measurement count |
|
| 135 |
| `patent_count_since_2020` | `int32` | ~0.9% | US patents since 2020-01-01 mentioning compound (USPTO PatentsView) |
|
| 136 |
| `pubchem_cid` | `int64` | ~28.2% | PubChem Compound ID (CID) — resolved via PubChem PUG REST (March 2026) |
|
| 137 |
+
| `canonical_smiles` | `string` | ~28.2% | Canonical SMILES notation — molecular structure from PubChem (75.4% of unique compounds resolved in v2.4/v2.4.0) |
|
| 138 |
+
| `compound_type` | `string` | 0% | Classification: `discrete_phytochemical`, `substance_class`, `complex_mixture`, `inorganic_element`, `generic_ambiguous` — added in v2.4.0 |
|
| 139 |
+
| `patent_count_method` | `string` | ~0.9% | Query methodology: `name_based_with_cid`, `name_based_no_cid`, `name_based_invalidated`, `NULL` — added in v2.4.0 |
|
| 140 |
|
| 141 |
---
|
| 142 |
|
|
|
|
| 190 |
```python
|
| 191 |
import pyarrow.parquet as pq
|
| 192 |
|
| 193 |
+
table = pq.read_table("ethno_dataset_2026_v2.4.0.parquet")
|
| 194 |
print(f"Schema: {table.schema}")
|
| 195 |
print(f"Rows: {table.num_rows} Memory: {table.nbytes / 1e6:.1f} MB")
|
| 196 |
```
|
|
|
|
| 230 |
df.head()
|
| 231 |
```
|
| 232 |
|
| 233 |
+
> **Note:** The `split="train"` loads `ethno_sample_400.parquet` (400 rows, 16 columns).
|
| 234 |
> The full 76,907-row dataset is available at [ethno-api.com](https://ethno-api.com).
|
| 235 |
|
| 236 |
## Sample Record
|
|
|
|
| 250 |
"pubchem_cid": 5280343,
|
| 251 |
"canonical_smiles": "C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O",
|
| 252 |
"compound_type": "discrete_phytochemical",
|
| 253 |
+
"patent_count_method": "name_based_with_cid",
|
| 254 |
+
"partner_cid": null,
|
| 255 |
+
"inchi_key": null,
|
| 256 |
+
"iupac_verified": null,
|
| 257 |
+
"partner_match_method": null
|
| 258 |
}
|
| 259 |
```
|
| 260 |
|
| 261 |
+
All 76,907 records contain all 16 schema fields. The 4 enrichment columns are always non-null; `pubchem_cid` and `canonical_smiles` are filled for 75.4% of unique compounds (18,675 of 24,746 resolved via PubChem PUG REST in v2.4/v2.4.0); `compound_type` and `patent_count_method` are populated for all records; `application` (~50% null) and `dosage` (~87% null) reflect USDA source gaps. Unresolved compounds are phytochemical trivial names, mixture descriptions, or non-specific ethnobotanical terms not indexed in PubChem by name.
|
| 262 |
The free 400-row sample contains real, final enrichment values across all five layers.
|
| 263 |
|
| 264 |
## File Manifest
|
|
|
|
| 268 |
| `ethno_sample_400.json` | 179 KB | JSON | Free (this repo) |
|
| 269 |
| `ethno_sample_400.parquet` | 20 KB | Parquet | Free (this repo) |
|
| 270 |
| `quickstart.ipynb` | 9 KB | Notebook | Free (this repo) |
|
| 271 |
+
| `ethno_dataset_2026_v2.4.0.json` | ~41 MB | JSON | Included in all tiers |
|
| 272 |
+
| `ethno_dataset_2026_v2.4.0.parquet` | ~1.3 MB | Parquet | Included in all tiers |
|
| 273 |
| `MANIFEST_v2.json` (SHA-256) | ~1 KB | JSON | Included in all tiers |
|
| 274 |
| `duckdb_queries.sql` (20 Queries) | ~13 KB | SQL | Team + Enterprise |
|
| 275 |
| `compound_priority_score.py` | ~5 KB | Python | Team + Enterprise |
|
|
|
|
| 308 |
| v2.0 | 76,907 | 8 columns (+ PubMed, ClinicalTrials, ChEMBL, Patents) | Deprecated |
|
| 309 |
| v2.1 | 76,907 | 10 columns (+ PubChem CID, Canonical SMILES) | Superseded |
|
| 310 |
| v2.2 | 76,907 | 10 columns (stereo-prefix CT normalization, corrected SMILES coverage) | Superseded |
|
| 311 |
+
| v2.4 | 76,907 | 10 columns (CTS synonym enrichment — PubChem CID coverage 75.4%) | Superseded |
|
| 312 |
+
| **v2.4.0** | **76,907** | **16 columns (+compound_type, +patent_count_method, forensic audit corrections)** | **Current** |
|
| 313 |
|
| 314 |
+
The free sample (`ethno_sample_400.json`) uses the v2.4.0 schema with final enrichment values across all five layers.
|
| 315 |
|
| 316 |
## Data Attribution
|
| 317 |
|
|
|
|
| 345 |
> No VAT charged (German small business exemption, §19 UStG).
|
| 346 |
|
| 347 |
```bibtex
|
| 348 |
+
@misc{ethno_api_v24_2026,
|
| 349 |
+
title = {USDA Phytochemical \& Ethnobotanical Database --- Enriched v2.4.0},
|
| 350 |
author = {Wirth, Alexander},
|
| 351 |
year = {2026},
|
| 352 |
publisher = {Ethno-API},
|
| 353 |
url = {https://ethno-api.com},
|
| 354 |
doi = {10.5281/zenodo.19265853},
|
| 355 |
+
note = {76,907 records, 24,746 unique chemicals, 2,313 plant species, 16-column schema with PubMed, ClinicalTrials, ChEMBL, PatentsView, PubChem CID/SMILES enrichment}
|
| 356 |
}
|
| 357 |
```
|
| 358 |
|
ethno_sample_400.json
CHANGED
|
The diff for this file is too large to render.
See raw diff
|
|
|
ethno_sample_400.parquet
CHANGED
|
Binary files a/ethno_sample_400.parquet and b/ethno_sample_400.parquet differ
|
|
|
llms.txt
CHANGED
|
@@ -4,7 +4,7 @@
|
|
| 4 |
|
| 5 |
# PRODUCT
|
| 6 |
> Ethno-API: USDA Phytochemical & Ethnobotanical
|
| 7 |
-
> Database — Enriched v2.
|
| 8 |
|
| 9 |
The only production-ready dataset combining USDA
|
| 10 |
Dr. Duke's phytochemical records with PubMed
|
|
@@ -15,7 +15,7 @@ SMILES. 76,907 records, 24,746 unique compounds,
|
|
| 15 |
2,313 plant species. JSON (35 MB) + Parquet
|
| 16 |
(1.3 MB). DOI: 10.5281/zenodo.19265853.
|
| 17 |
|
| 18 |
-
# SCHEMA (v2.
|
| 19 |
- chemical: compound name (USDA Duke nomenclature)
|
| 20 |
- plant_species: binomial Latin species name
|
| 21 |
- application: traditional medicinal application
|
|
@@ -80,5 +80,12 @@ Full methodology: https://github.com/wirthal1990-tech/USDA-Phytochemical-Databas
|
|
| 80 |
|
| 81 |
# CITATION
|
| 82 |
Wirth, A. (2026). USDA Phytochemical &
|
| 83 |
-
Ethnobotanical Database — Enriched v2.
|
| 84 |
https://doi.org/10.5281/zenodo.19265853
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 4 |
|
| 5 |
# PRODUCT
|
| 6 |
> Ethno-API: USDA Phytochemical & Ethnobotanical
|
| 7 |
+
> Database — Enriched v2.4.0
|
| 8 |
|
| 9 |
The only production-ready dataset combining USDA
|
| 10 |
Dr. Duke's phytochemical records with PubMed
|
|
|
|
| 15 |
2,313 plant species. JSON (35 MB) + Parquet
|
| 16 |
(1.3 MB). DOI: 10.5281/zenodo.19265853.
|
| 17 |
|
| 18 |
+
# SCHEMA (v2.4.0, 16 columns)
|
| 19 |
- chemical: compound name (USDA Duke nomenclature)
|
| 20 |
- plant_species: binomial Latin species name
|
| 21 |
- application: traditional medicinal application
|
|
|
|
| 80 |
|
| 81 |
# CITATION
|
| 82 |
Wirth, A. (2026). USDA Phytochemical &
|
| 83 |
+
Ethnobotanical Database — Enriched v2.4.0. Zenodo.
|
| 84 |
https://doi.org/10.5281/zenodo.19265853
|
| 85 |
+
|
| 86 |
+
# New in v2.4.0 — COCONUT/Partner DB Crossmatch
|
| 87 |
+
partner_cid: FLOAT — PubChem CID from COCONUT/partner DB crossmatch (1,534 filled)
|
| 88 |
+
inchi_key: TEXT — InChI Key from crossmatch (157 filled)
|
| 89 |
+
iupac_verified: FLOAT — IUPAC-verified PubChem CID (459 filled)
|
| 90 |
+
partner_match_method: TEXT — Matching method used in crossmatch
|
| 91 |
+
Null-CID reduction: 19,150 → 17,616 (-8% effective, via partner_cid backfill)
|