File size: 6,906 Bytes
5c9c324 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 | from __future__ import annotations
"""
Targeted TGSC enrichment of the PINO aroma registry.
Processes a priority subset of single-chemical fragrance materials, fetches their
TGSC data sheets, and writes the extracted boiling point, vapor pressure
(mmHg -> Pa), and odor description back into the SQLite registry.
"""
import argparse
import logging
import re
import sys
from pathlib import Path
from typing import Any
sys.path.insert(0, str(Path(__file__).parent.parent / "src"))
from camoufox.sync_api import Camoufox
from pino.registry import AromaRegistry
from pino.scraper import search_tgsc, parse_tgsc_page_camofox
logging.basicConfig(
level=logging.INFO,
format="%(asctime)s %(levelname)s %(name)s: %(message)s",
)
logger = logging.getLogger("enrich_registry")
# Priority palette covering top, heart, and base notes. These are the materials
# that most strongly influence the VLE dry-down and the optimizer's search space.
PRIORITY_CAS = [
"5989-27-5", # d-Limonene (citrus top)
"78-70-6", # Linalool (floral/citrus top-heart)
"5392-40-5", # Citral (lemon/citrus top)
"106-24-1", # Geraniol (rosy floral heart)
"106-25-2", # Nerol (citrus-rose heart)
"115-95-7", # Linalyl acetate (bergamot/citrus top)
"80-56-8", # alpha-Pinene (pine/citrus top)
"99-85-4", # Gamma-terpinene (citrus peel)
"91-64-5", # Coumarin (sweet hay base)
"121-33-5", # Vanillin (sweet gourmand base)
"105-95-3", # Ethylene brassylate (musk base)
"77-53-2", # Cedrol (cedarwood base)
"87-44-5", # Caryophyllene (spicy woody heart)
"97-53-0", # Eugenol (spicy clove heart)
"119-36-8", # Methyl salicylate (wintergreen top)
"118-58-1", # Benzyl salicylate (floral musk base)
"1222-05-5", # Galaxolide (musk base)
"21145-77-7", # Tonalid (musk base)
"4602-84-0", # Farnesol (floral woody base)
"7212-44-4", # Nerolidol (woody floral base)
"104-67-6", # Gamma-undecalactone (peach lactone base)
"120-57-0", # Anisaldehyde (anise top)
"124-13-0", # Octanal (citrus aldehyde top)
"112-31-2", # Decanal (waxy aldehyde top)
"140-11-4", # Benzyl acetate (jasmin floral heart)
"141-12-8", # Linalyl acetate (duplicate alias)
"24851-98-7", # Methyl dihydrojasmonate (jasmine heart)
"127-51-5", # alpha-Isomethyl ionone (powdery floral heart)
"14901-07-6", # Gamma-methyl ionone (floral heart)
"16409-43-1", # Cashmeran (woody musk base)
"33704-61-9", # Cashmeran (alternative) - skipped, duplicate
]
def _is_single_chemical(cas: str) -> bool:
"""Natural oils and absolutes have 8000/9000 CAS prefixes; skip them."""
return not re.match(r"^(8\d{3}|9\d{3})", cas)
def enrich_priority(
registry: AromaRegistry,
priority: list[str],
limit: int | None = None,
) -> dict[str, Any]:
"""
Enrich a priority list of CAS entries from TGSC.
Returns a summary dict with counts and the list of updated records.
"""
rows = registry._conn.execute(
"SELECT cas, name FROM aroma_chemicals WHERE cas IN ("
+ ",".join("?" * len(priority))
+ ") ORDER BY cas",
tuple(priority),
).fetchall()
if limit is not None:
rows = rows[:limit]
logger.info("Enriching %d priority materials from TGSC", len(rows))
enriched: list[dict[str, Any]] = []
skipped = 0
failed = 0
with Camoufox(headless=True) as browser:
for cas, name in rows:
if not _is_single_chemical(cas):
skipped += 1
continue
try:
candidates = search_tgsc(name, browser=browser)
except Exception as exc:
logger.warning("Search failed for %s (%s): %s", cas, name, exc)
failed += 1
continue
if not candidates:
logger.warning("No TGSC results for %s (%s)", cas, name)
failed += 1
continue
scraped = None
for candidate in candidates:
try:
scraped = parse_tgsc_page_camofox(candidate["url"], browser=browser)
except Exception as exc:
logger.debug("Scrape failed for %s: %s", candidate["url"], exc)
continue
if scraped.get("vapor_pressure_pa") is not None:
scraped["url"] = candidate["url"]
scraped["name"] = candidate["name"]
break
if scraped is None or scraped.get("vapor_pressure_pa") is None:
failed += 1
continue
registry._conn.execute(
"""
UPDATE aroma_chemicals
SET boiling_point_k = COALESCE(?, boiling_point_k),
vapor_pressure_pa = COALESCE(?, vapor_pressure_pa),
odor_description = COALESCE(?, odor_description)
WHERE cas = ?
""",
(
scraped.get("boiling_point_k"),
scraped.get("vapor_pressure_pa"),
scraped.get("odor_description", ""),
cas,
),
)
registry._conn.commit()
enriched.append({"cas": cas, "name": name, **scraped})
logger.info(
"Enriched %s (%s): VP=%.4f Pa, BP=%.2f K, odor=%r",
cas,
name,
scraped["vapor_pressure_pa"],
scraped["boiling_point_k"] or 0.0,
scraped.get("odor_description", "")[:60],
)
return {
"enriched": len(enriched),
"skipped": skipped,
"failed": failed,
"records": enriched,
}
def main() -> int:
parser = argparse.ArgumentParser(description="Targeted TGSC registry enrichment")
parser.add_argument(
"--registry",
default="src/pino/registry.db",
help="Path to the SQLite aroma registry",
)
parser.add_argument(
"--limit",
type=int,
default=None,
help="Process only the first N priority materials",
)
parser.add_argument(
"--priority",
default=None,
help="Comma-separated list of CAS numbers to enrich instead of the default priority list",
)
parser.add_argument(
"--log-level",
default="INFO",
help="Logging level",
)
args = parser.parse_args()
logging.getLogger().setLevel(getattr(logging, args.log_level.upper(), logging.INFO))
registry = AromaRegistry(args.registry)
priority = [c.strip() for c in args.priority.split(",")] if args.priority else PRIORITY_CAS
summary = enrich_priority(registry, priority, limit=args.limit)
print(summary)
return 0
if __name__ == "__main__":
raise SystemExit(main())
|