Alexander Wirth commited on
Commit
95d3fd1
·
1 Parent(s): 770af83

release: v2.4.0 — crossmatch pipeline + 4 new columns

Browse files

Changes 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

Files changed (6) hide show
  1. MANIFEST_v2.json +52 -88
  2. METHODOLOGY.md +11 -11
  3. README.md +33 -21
  4. ethno_sample_400.json +0 -0
  5. ethno_sample_400.parquet +0 -0
  6. llms.txt +10 -3
MANIFEST_v2.json CHANGED
@@ -1,98 +1,62 @@
1
  {
2
- "schema_version": "2.3.1",
3
- "export_timestamp": "2026-04-11T22:47:02.644641Z",
 
4
  "record_count": 76907,
5
- "unique_chemicals": 24746,
6
  "unique_species": 2313,
7
- "sha256_parquet": "f2655a99c10a5d2f6c5be4e15cb1a5c0c6060f32384bb647ba5767352112ea6a",
8
- "sha256_json": "516c567772295178a9f0d23edf408fc8b7ad48b92f8e031df2e6a47488158347",
9
- "filenames": {
10
- "json": "ethno_dataset_2026_v2.3.1.json",
11
- "parquet": "ethno_dataset_2026_v2.3.1.parquet"
12
- },
13
- "file_sizes_mb": {
14
- "parquet": 1.269,
15
- "json": 34.957
16
- },
17
- "columns": [
18
- "chemical",
19
- "plant_species",
20
- "application",
21
- "dosage",
22
- "pubmed_mentions_2026",
23
- "clinical_trials_count_2026",
24
- "chembl_bioactivity_count",
25
- "patent_count_since_2020",
26
- "pubchem_cid",
27
- "canonical_smiles",
28
- "compound_type",
29
- "patent_count_method"
30
- ],
31
- "column_count": 12,
32
- "changelog": [
33
- {
34
- "version": "2.3.1",
35
- "date": "2026-04-11",
36
- "changes": [
37
- "Added compound_type column: discrete_phytochemical | substance_class | complex_mixture | inorganic_element | generic_ambiguous",
38
- "Added patent_count_method column: transparency for query methodology",
39
- "patent_count_since_2020 set to NULL for RESIN, RESINS, INCLUDES, and >5000 patent entries without CID anchor (name-based collision confirmed)",
40
- "pubchem_cid set to NULL for RESIN/RESINS: previous CID 133110026 was α-Copaene (incorrect mapping)",
41
- "canonical_smiles set to NULL for RESIN/RESINS (inherited from incorrect CID)",
42
- "Patent-Literature-Gap report revised: 30 → 9 compounds after removing non-discrete entries"
43
- ]
44
  },
45
- {
46
- "version": "2.3.1-patch",
47
- "date": "2026-04-11",
48
- "changes": [
49
- "N3 forensic validation: 8 gap-compounds reclassified after PubChem CID verification",
50
- "SD, ASK, LF, RAA → generic_ambiguous (abbreviations w/ wrong CID mappings, CID/SMILES NULLed)",
51
- "OPC substance_class (Oligomeric Proanthocyanidins, wrong CID NULLed)",
52
- "NH3 → inorganic_element (ammonia, CID 222 kept)",
53
- "HCN, N-BUTYRALDEHYDE → generic_ambiguous (CID correct, kept)",
54
- "Gap-Report: 9 1 (only SORBOSE remains as valid gap-compound)"
55
- ]
56
  }
57
- ],
58
- "known_limitations": [
59
- "patent_count_since_2020 uses name-based text search (patent_title + patent_abstract), not CID-anchored queries",
60
- "Generic compound names (resin, gum, acid) produced inflated patent counts — these are NULL in v2.3.1",
61
- "PatentsView API migrated to USPTO ODP (data.uspto.gov) on 2026-03-20; re-enrichment pending API stabilization",
62
- "RESIN entries: CID 133110026 (α-Copaene) was incorrect mapping — CID and SMILES set to NULL in v2.3.1",
63
- "Inorganic elements (Fe, Zn, Si, etc.) included in source database (Duke); flagged as inorganic_element in compound_type",
64
- "Primary metabolites (methanol, ethanol, etc.) included in source database; flagged as generic_ambiguous",
65
- "PPM/dosage concentration values not validated in this audit — future scope"
66
- ],
67
- "field_methodology": {
68
- "patent_count_since_2020": {
69
- "api": "PatentsView PatentSearch API (Elasticsearch)",
70
- "api_status": "Migrated to data.uspto.gov on 2026-03-20",
71
- "query_type": "_text_any on patent_title AND patent_abstract",
72
- "search_term": "raw compound name (NOT CID-based)",
73
- "date_range": "2020-01-01 to enrichment date",
74
- "rate_limit": "45 req/min",
75
- "known_issue": "Generic names aggregate unrelated patents; affected entries set to NULL in v2.3.1"
76
  },
77
- "pubmed_mentions_2026": {
78
- "api": "NCBI E-utilities ESearch",
79
- "query_type": "exact phrase in Title/Abstract [tiab]",
80
- "search_term": "compound name (quoted phrase)",
81
- "level": "compound-level (same value for all plant rows of same compound)",
82
- "protection": "compounds < 4 characters or in blocklist → 0 (not NULL)"
83
  },
84
- "compound_type": {
85
- "values": {
86
- "discrete_phytochemical": "Not in any exclusion list — individual compound from Duke database",
87
- "substance_class": "Broad chemical category (flavonoids, alkaloids, tannins, etc.)",
88
- "complex_mixture": "Multi-component mixtures (resin, EO, gum, mucilage, pectin, etc.)",
89
- "inorganic_element": "Elemental or inorganic (Fe, Zn, Si, etc.)",
90
- "generic_ambiguous": "Generic terms with no specific chemical identity (includes, acids, kilocalories, etc.)"
91
- },
92
- "added_version": "v2.3.1"
93
  }
94
  },
95
- "last_modified": "2026-04-11T23:10:48Z",
96
- "size_json": 34957429,
97
- "size_parquet": 1269220
 
 
 
 
 
 
 
98
  }
 
1
  {
2
+ "schema_version": "2.4.0",
3
+ "dataset_name": "USDA Phytochemical Database \u2014 Enriched",
4
+ "release_date": "2026-04-18",
5
  "record_count": 76907,
6
+ "unique_compounds": 24746,
7
  "unique_species": 2313,
8
+ "schema_fields": 16,
9
+ "null_cid_count": 17616,
10
+ "null_cid_reduction": "-8% vs v2.3.1",
11
+ "new_in_v2_4": {
12
+ "partner_cid": {
13
+ "filled": 1534,
14
+ "description": "CID from COCONUT/partner DB crossmatch"
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
15
  },
16
+ "inchi_key": {
17
+ "filled": 157,
18
+ "description": "InChI Key from crossmatch"
19
+ },
20
+ "iupac_verified": {
21
+ "filled": 459,
22
+ "description": "IUPAC-verified CID"
23
+ },
24
+ "partner_match_method": {
25
+ "description": "Matching method used"
 
26
  }
27
+ },
28
+ "files": {
29
+ "json": {
30
+ "filename": "ethno_dataset_2026_v2.4.0.json",
31
+ "size_bytes": 42391406,
32
+ "sha256": "2a09be033f2177084908e78d1da40e8ca01b7b036cef6695a77b247988af6497"
33
+ },
34
+ "parquet": {
35
+ "filename": "ethno_dataset_2026_v2.4.0.parquet",
36
+ "size_bytes": 1296699,
37
+ "sha256": "47b8f71fb29a0a4995c2f8e3506afd74c6a69433653b34402e4cd76cfcc2fcb8"
 
 
 
 
 
 
 
 
38
  },
39
+ "zip_single": {
40
+ "filename": "ethno_api_v2.4_SINGLE.zip",
41
+ "sha256": "3e56c7a0499a0092ba3d6d4ad3f4971d6aaeadd598a540577569802086065ac3"
 
 
 
42
  },
43
+ "zip_team": {
44
+ "filename": "ethno_api_v2.4_TEAM.zip",
45
+ "sha256": "570ab2ef7a2a838c04c0078bb1bb3733d142b0e20eccfc2a7edb2d1601dcabd0"
46
+ },
47
+ "zip_enterprise": {
48
+ "filename": "ethno_api_v2.4_ENTERPRISE.zip",
49
+ "sha256": "b426bf2a3ea4e75454d0de7f0f91347c535daa7569f9755305ce78cf4698f36f"
 
 
50
  }
51
  },
52
+ "enrichment_sources": [
53
+ "PubChem PUG REST",
54
+ "ChEMBL v35",
55
+ "ClinicalTrials.gov API v2",
56
+ "USPTO PatentsView",
57
+ "COCONUT (via partner crossmatch)"
58
+ ],
59
+ "zenodo_doi": "10.5281/zenodo.19265853",
60
+ "huggingface": "wirthal1990-tech/USDA-Phytochemical-Database-JSON",
61
+ "license": "CC BY 4.0"
62
  }
METHODOLOGY.md CHANGED
@@ -1,6 +1,6 @@
1
- # Methodology — Ethno-API Phytochemical Dataset v2.3.1
2
 
3
- > **Schema v2.3.1 · 76,907 records · 24,746 compounds · 2,313 species · 12 fields**
4
 
5
  ---
6
 
@@ -17,7 +17,7 @@
17
 
18
  ---
19
 
20
- ## Schema v2.3
21
 
22
  | Field | Type | Null Count | Description |
23
  |---|---|---|---|
@@ -104,7 +104,7 @@
104
 
105
  > **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.
106
 
107
- ### 7. CTS Synonym Enrichment (v2.3)
108
 
109
  - **Goal:** Reduce the null-rate for `pubchem_cid` and `canonical_smiles` through systematic name variant resolution
110
  - **Candidates:** 14,197 compounds without PubChem CID (after excluding truncated names and length < 3)
@@ -187,8 +187,8 @@ All enrichment scripts are available in the repository:
187
  | 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. |
188
  | 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) |
189
  | 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 |
190
- | **v2.3** | **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** |
191
- | **v2.3.1** | **2026-04** | **12 (+compound_type, patent_count_method)** | **76,907** | **CID audit, compound classification, patent method transparency, RESIN/RESINS CID correction, inorganic/generic reclassification** |
192
 
193
  ---
194
 
@@ -202,10 +202,10 @@ All enrichment scripts are available in the repository:
202
  | `ethno_dataset_2026_v2.2.json` | 25.4 MB | `7cb5719f9763f84f1cb8176b462d51fd9df5750e7cfa78e497263b7631ebba13` |
203
  | `ethno_dataset_2026_v2.2.parquet` | 1.2 MB | `118d28bf08b784868b60fc1445a0fdd6817d5d8a492015c51d975cf8e8e5a132` |
204
 
205
- | `ethno_dataset_2026_v2.3.json` | 25.6 MB | `956cd7b08d279792e132629ce608ab72eb9249b09ac84ed9c60bd108acb5057e` |
206
- | `ethno_dataset_2026_v2.3.parquet` | 1,211 KB | `4b7351048db025cbf575b4538e66afd70729c327b8a0b48ead87d5546a39762e` |
207
 
208
- | `ethno_dataset_2026_v2.3.1.json` | 35.0 MB | `516c567772295178a9f0d23edf408fc8b7ad48b92f8e031df2e6a47488158347` |
209
- | `ethno_dataset_2026_v2.3.1.parquet` | 1,269 KB | `f2655a99c10a5d2f6c5be4e15cb1a5c0c6060f32384bb647ba5767352112ea6a` |
210
 
211
- Export timestamp: `2026-04-11T22:47:02Z` (v2.3.1 final)
 
1
+ # Methodology — Ethno-API Phytochemical Dataset v2.4.0
2
 
3
+ > **Schema v2.4.0 · 76,907 records · 24,746 compounds · 2,313 species · 12 fields**
4
 
5
  ---
6
 
 
17
 
18
  ---
19
 
20
+ ## Schema v2.4
21
 
22
  | Field | Type | Null Count | Description |
23
  |---|---|---|---|
 
104
 
105
  > **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.
106
 
107
+ ### 7. CTS Synonym Enrichment (v2.4)
108
 
109
  - **Goal:** Reduce the null-rate for `pubchem_cid` and `canonical_smiles` through systematic name variant resolution
110
  - **Candidates:** 14,197 compounds without PubChem CID (after excluding truncated names and length < 3)
 
187
  | 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. |
188
  | 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) |
189
  | 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 |
190
+ | **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** |
191
+ | **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** |
192
 
193
  ---
194
 
 
202
  | `ethno_dataset_2026_v2.2.json` | 25.4 MB | `7cb5719f9763f84f1cb8176b462d51fd9df5750e7cfa78e497263b7631ebba13` |
203
  | `ethno_dataset_2026_v2.2.parquet` | 1.2 MB | `118d28bf08b784868b60fc1445a0fdd6817d5d8a492015c51d975cf8e8e5a132` |
204
 
205
+ | `ethno_dataset_2026_v2.4.json` | 25.6 MB | `956cd7b08d279792e132629ce608ab72eb9249b09ac84ed9c60bd108acb5057e` |
206
+ | `ethno_dataset_2026_v2.4.parquet` | 1,211 KB | `4b7351048db025cbf575b4538e66afd70729c327b8a0b48ead87d5546a39762e` |
207
 
208
+ | `ethno_dataset_2026_v2.4.0.json` | 35.0 MB | `516c567772295178a9f0d23edf408fc8b7ad48b92f8e031df2e6a47488158347` |
209
+ | `ethno_dataset_2026_v2.4.0.parquet` | 1,269 KB | `f2655a99c10a5d2f6c5be4e15cb1a5c0c6060f32384bb647ba5767352112ea6a` |
210
 
211
+ Export timestamp: `2026-04-11T22:47:02Z` (v2.4.0 final)
README.md CHANGED
@@ -19,7 +19,7 @@ tags:
19
  - parquet
20
  - biology
21
  - medical
22
- pretty_name: USDA Phytochemical & Ethnobotanical Database — Enriched v2.3.1
23
  size_categories:
24
  - 10K<n<100K
25
  configs:
@@ -53,6 +53,14 @@ dataset_info:
53
  dtype: string
54
  - name: patent_count_method
55
  dtype: string
 
 
 
 
 
 
 
 
56
  splits:
57
  - name: train
58
  num_bytes: 21261
@@ -70,12 +78,12 @@ dataset_info:
70
  If you use this dataset in your research, please cite:
71
 
72
  ```
73
- Wirth, A. (2026). USDA Phytochemical Database — Enriched v2.3.1 (Sample). Zenodo. https://doi.org/10.5281/zenodo.19265853
74
  ```
75
 
76
  ---
77
 
78
- # USDA Phytochemical & Ethnobotanical Database — Enriched v2.3.1
79
 
80
  **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.**
81
 
@@ -88,7 +96,7 @@ Wirth, A. (2026). USDA Phytochemical Database — Enriched v2.3.1 (Sample). Zeno
88
 
89
  [**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)
90
 
91
- > **Enrichment status (March 2026):** All five enrichment layers (PubMed, ClinicalTrials.gov, ChEMBL, PatentsView, PubChem) are **complete and final**. v2.3.1 adds compound_type classification and patent_count_method transparency (PubChem CID coverage: 75.4%). The free 400-row sample contains real enrichment values.
92
 
93
  </div>
94
 
@@ -105,7 +113,7 @@ Wirth, A. (2026). USDA Phytochemical Database — Enriched v2.3.1 (Sample). Zeno
105
 
106
  ## Patent and Literature Signal Layer
107
 
108
- v2.3.1 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.
109
 
110
  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).
111
 
@@ -113,7 +121,7 @@ Full methodology is documented in `METHODOLOGY.md`. Known limitations are listed
113
 
114
  ---
115
 
116
- ## Schema (v2.3.1)
117
 
118
  | Column | Type | Nulls | Description |
119
  |--------|------|-------|-------------|
@@ -126,9 +134,9 @@ Full methodology is documented in `METHODOLOGY.md`. Known limitations are listed
126
  | `chembl_bioactivity_count` | `int32` | 0% | ChEMBL documented bioactivity measurement count |
127
  | `patent_count_since_2020` | `int32` | ~0.9% | US patents since 2020-01-01 mentioning compound (USPTO PatentsView) |
128
  | `pubchem_cid` | `int64` | ~28.2% | PubChem Compound ID (CID) — resolved via PubChem PUG REST (March 2026) |
129
- | `canonical_smiles` | `string` | ~28.2% | Canonical SMILES notation — molecular structure from PubChem (75.4% of unique compounds resolved in v2.3/v2.3.1) |
130
- | `compound_type` | `string` | 0% | Classification: `discrete_phytochemical`, `substance_class`, `complex_mixture`, `inorganic_element`, `generic_ambiguous` — added in v2.3.1 |
131
- | `patent_count_method` | `string` | ~0.9% | Query methodology: `name_based_with_cid`, `name_based_no_cid`, `name_based_invalidated`, `NULL` — added in v2.3.1 |
132
 
133
  ---
134
 
@@ -182,7 +190,7 @@ Download link delivered instantly after payment (valid 72h). See ethno-api.com.
182
  ```python
183
  import pyarrow.parquet as pq
184
 
185
- table = pq.read_table("ethno_dataset_2026_v2.3.1.parquet")
186
  print(f"Schema: {table.schema}")
187
  print(f"Rows: {table.num_rows} Memory: {table.nbytes / 1e6:.1f} MB")
188
  ```
@@ -222,7 +230,7 @@ print(f"Records: {len(df)} | Columns: {list(df.columns)}")
222
  df.head()
223
  ```
224
 
225
- > **Note:** The `split="train"` loads `ethno_sample_400.parquet` (400 rows, 12 columns).
226
  > The full 76,907-row dataset is available at [ethno-api.com](https://ethno-api.com).
227
 
228
  ## Sample Record
@@ -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"
 
 
 
 
246
  }
247
  ```
248
 
249
- All 76,907 records contain all 12 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 v2.3/v2.3.1); `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.
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
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_v2.3.1.json` | ~35 MB | JSON | Included in all tiers |
260
- | `ethno_dataset_2026_v2.3.1.parquet` | ~1.3 MB | Parquet | Included in all tiers |
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
- | v2.3 | 76,907 | 10 columns (CTS synonym enrichment — PubChem CID coverage 75.4%) | Superseded |
300
- | **v2.3.1** | **76,907** | **12 columns (+compound_type, +patent_count_method, forensic audit corrections)** | **Current** |
301
 
302
- The free sample (`ethno_sample_400.json`) uses the v2.3.1 schema with final enrichment values across all five layers.
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{ethno_api_v23_2026,
337
- title = {USDA Phytochemical \& Ethnobotanical Database --- Enriched v2.3.1},
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, 12-column schema with PubMed, ClinicalTrials, ChEMBL, PatentsView, PubChem CID/SMILES enrichment}
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 v2.3.1
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 (v2.3.1, 12 columns)
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 v2.3.1. Zenodo.
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)