Build 12 indicative aroma heads up to confident

training/build_aroma_supplement.py

@@ -112,6 +112,99 @@
     "costus":   ["costunolide", "dehydrocostus lactone", "costol", "costic acid",
                  "dihydrocostunolide", "alpha-costene", "aplotaxene"],
     "green":    ["cis-3-hexenal", "trans-2-hexenal", "cis-3-hexen-1-ol", "hexanal"],
+    # --- INDICATIVE heads (#262): right less than half the time when they fire, because 11-30
+    # positives cannot draw a boundary against 2,400 negatives. These are the ones with deep,
+    # uncontroversial public chemistry, so the fix is straightforward: more structurally diverse
+    # positives. Probability calibration was tested first and does NOT work here — isotonic
+    # regression needs data too, so it lifted `fruity` (101 positives) and made `marine` and
+    # `gardenia` worse. Data is the lever.
+    "citrus":   ["limonene", "citral", "geranial", "neral", "citronellal", "linalool",
+                 "gamma-terpinene", "beta-pinene", "sabinene", "myrcene", "terpinolene",
+                 "octanal", "decanal", "nonanal", "dodecanal", "nootkatone", "valencene",
+                 "citronellol", "neryl acetate", "geranyl acetate"],
+    "almond":   ["benzaldehyde", "benzyl alcohol", "benzyl acetate", "furfural", "5-methylfurfural",
+                 "heliotropin", "p-tolualdehyde", "phenylacetaldehyde", "benzyl benzoate",
+                 "2-phenylethanol", "salicylaldehyde", "cinnamaldehyde"],
+    "bready":   ["2-acetyl-1-pyrroline", "6-acetyl-2,3,4,5-tetrahydropyridine", "maltol", "furfural",
+                 "methional", "2,3-butanedione", "2-acetylpyrazine", "5-hydroxymethylfurfural",
+                 "2-acetylfuran", "3-methylbutanal", "2,5-dimethylpyrazine", "furfuryl alcohol"],
+    "earthy":   ["geosmin", "2-methylisoborneol", "2-isopropyl-3-methoxypyrazine",
+                 "2-isobutyl-3-methoxypyrazine", "2-ethyl-3-methoxypyrazine", "patchoulol",
+                 "alpha-humulene", "1-octen-3-ol", "2-methoxy-3-methylpyrazine", "borneol"],
+    "cumin":    ["cuminaldehyde", "p-cymene", "gamma-terpinene", "beta-pinene", "safranal",
+                 "perillaldehyde", "cuminyl alcohol", "myrcene", "alpha-terpinene"],
+    "oregano":  ["carvacrol", "thymol", "p-cymene", "gamma-terpinene", "linalool", "borneol",
+                 "alpha-terpinene", "myrcene", "terpinen-4-ol", "carvacrol methyl ether"],
+    "thyme":    ["thymol", "carvacrol", "p-cymene", "gamma-terpinene", "linalool", "borneol",
+                 "camphene", "alpha-thujene", "terpinen-4-ol", "geraniol"],
+    "dill":     ["carvone", "dillapiole", "alpha-phellandrene", "limonene", "myristicin",
+                 "dihydrocarvone", "myrcene", "p-cymene", "anethofuran"],
+    "bergamot": ["linalyl acetate", "linalool", "limonene", "gamma-terpinene", "nerol",
+                 "beta-pinene", "myrcene", "neryl acetate", "geranial", "sabinene"],
+    "violet":   ["alpha-ionone", "beta-ionone", "methyl ionone", "alpha-irone", "beta-irone",
+                 "dihydro-beta-ionone", "alpha-isomethylionone", "2,6-nonadienal",
+                 "dihydro-alpha-ionone"],
+    "soapy":    ["decanal", "undecanal", "dodecanal", "2-methylundecanal", "1-decanol",
+                 "1-dodecanol", "lauric aldehyde", "nonanal", "1-undecanol", "methyl laurate"],
+    "powdery":  ["heliotropin", "vanillin", "coumarin", "alpha-ionone", "musk ketone",
+                 "ethylvanillin", "anisyl alcohol", "benzyl salicylate", "4-methylacetophenone"],
+    "melon":    ["melonal", "cis-3-hexenyl acetate", "cis-6-nonenal", "2,6-nonadienal", "cis-3-nonen-1-ol", "benzyl acetate", "nonanal", "cis-6-nonen-1-ol"],
+    "mango":    ["3-carene", "gamma-decalactone", "alpha-terpinene", "gamma-octalactone", "terpinolene", "cis-ocimene"],
+    "guava":    ["ethyl butyrate", "cis-3-hexenol", "ethyl hexanoate", "3-sulfanylhexyl acetate", "hexanal", "beta-caryophyllene", "limonene", "ethyl acetate", "1-hexanol"],
+    "cassis":   ["4-methoxy-2-methyl-2-butanethiol", "beta-caryophyllene", "linalool", "terpinen-4-ol", "delta-3-carene", "gamma-terpinene", "alpha-pinene"],
+    "blackberry":["2-heptanone", "methyl anthranilate", "furaneol", "linalool", "alpha-ionone"],
+    "blueberry":["linalool", "trans-2-hexenal", "geraniol", "eucalyptol", "alpha-terpineol"],
+    "passionfruit":["hexyl butyrate", "3-sulfanylhexyl acetate", "3-sulfanylhexan-1-ol", "beta-ionone", "linalool", "hexyl hexanoate"],
+    "lime":     ["limonene", "gamma-terpinene", "citral", "beta-pinene", "terpinolene",
+                 "geranial", "neral", "alpha-terpineol", "myrcene", "sabinene"],
+    "mandarin": ["limonene", "gamma-terpinene", "methyl N-methylanthranilate", "myrcene",
+                 "alpha-pinene", "linalool", "octanal", "decanal", "thymol", "terpinolene"],
+    "ginger":   ["zingiberene", "6-gingerol", "6-shogaol", "zingerone", "beta-sesquiphellandrene",
+                 "ar-curcumene", "alpha-farnesene", "camphene", "geranial", "beta-bisabolene"],
+    "blackpepper": ["piperine", "beta-caryophyllene", "limonene", "sabinene", "alpha-pinene",
+                 "beta-pinene", "delta-3-carene", "myrcene", "alpha-phellandrene", "linalool"],
+    "nutmeg":   ["myristicin", "sabinene", "alpha-pinene", "beta-pinene", "elemicin",
+                 "safrole", "terpinen-4-ol", "limonene", "myrcene", "eugenol"],
+    "cardamom": ["1,8-cineole", "alpha-terpinyl acetate", "linalool", "limonene", "sabinene",
+                 "alpha-terpineol", "myrcene", "geraniol", "linalyl acetate", "nerolidol"],
+    "sage":     ["camphor", "1,8-cineole", "alpha-thujone", "beta-thujone", "borneol", "camphene",
+                 "alpha-pinene", "bornyl acetate", "viridiflorol", "humulene"],
+    "juniper":  ["alpha-pinene", "myrcene", "sabinene", "limonene", "terpinen-4-ol",
+                 "beta-pinene", "gamma-cadinene", "alpha-terpinene", "germacrene D", "borneol"],
+    "tea":      ["linalool", "geraniol", "cis-jasmone", "methyl jasmonate", "beta-ionone",
+                 "indole", "benzyl alcohol", "2-phenylethanol", "hexanal", "trans-2-hexenal"],
+    "tobacco":  ["megastigmatrienone", "solanone", "beta-damascenone", "neophytadiene",
+                 "beta-ionone", "furfural", "phenylacetaldehyde", "damascone", "cyclotene"],
+    "marine":   ["2,6-nonadienal", "cis-3-hexenol", "dimethyl sulfide", "1-octen-3-ol",
+                 "cis-4-heptenal", "geosmin", "trans-2-nonenal", "benzothiazole", "octanal"],
+    "elderflower": ["linalool", "cis-rose oxide", "nerol oxide", "hotrienol", "alpha-terpineol",
+                 "beta-damascenone", "hexanal", "phenylacetaldehyde", "nonanal"],
+    "lilac":    ["lilac aldehyde", "lilac alcohol", "linalool", "alpha-terpineol", "indole",
+                 "benzyl alcohol", "cinnamyl alcohol", "hotrienol", "nerol oxide"],
+    "mimosa":   ["anisaldehyde", "heliotropin", "benzyl alcohol", "2-phenylethanol",
+                 "methyl anisate", "palmitic acid", "linalool", "benzaldehyde", "anisyl alcohol"],
+    "violetleaf": ["2,6-nonadienal", "trans-2-hexenal", "cis-3-hexenol", "2-nonenal",
+                 "cis-3-hexenyl acetate", "1-octen-3-ol", "hexanal", "trans-2-nonenal"],
+    "tomato":   ["2-isobutylthiazole", "cis-3-hexenal", "trans-2-hexenal", "hexanal",
+                 "beta-ionone", "6-methyl-5-hepten-2-one", "1-penten-3-one", "geranylacetone",
+                 "methional", "cis-3-hexenol"],
+    "medicinal": ["phenol", "guaiacol", "thymol", "eugenol", "methyl salicylate",
+                 "carvacrol", "1,8-cineole", "camphor", "menthol", "m-cresol"],
+    "rancid":   ["butyric acid", "isovaleric acid", "hexanoic acid", "octanoic acid",
+                 "trans-2-nonenal", "heptanoic acid", "valeric acid", "propionic acid",
+                 "2,4-decadienal", "4-methyloctanoic acid"],
+    # fig and magnolia sat just under the 0.70 AUROC bar and fell off the roster when the corpus
+    # shifted around them. Rather than let two heads go, give each its documented character
+    # chemistry — sesquiterpenes and the creamy lactone for fig, the ocimene/anthranilate floral
+    # set for magnolia — and keep the generic fruit esters OUT, which is what cost blackberry.
+    "fig":      ["germacrene D", "beta-caryophyllene", "gamma-decalactone", "methyl salicylate",
+                 "trans-2-hexenal", "alpha-copaene", "alpha-ylangene", "delta-cadinene",
+                 "gamma-dodecalactone", "alpha-humulene"],
+    "magnolia": ["methyl anthranilate", "trans-beta-ocimene", "citral", "geraniol",
+                 "alpha-terpineol", "methyl benzoate", "isoeugenol", "nerolidol",
+                 "benzyl alcohol", "cis-beta-ocimene"],
+    "alcoholic": ["ethanol", "1-propanol", "isobutanol", "isoamyl alcohol", "1-butanol",
+                 "2-methylbutanol", "1-hexanol", "phenethyl alcohol", "1-pentanol"],
     # pungent (an odor/chemesthesis head, also tagged mouthfeel): sharp biting Piper long/black-pepper
     # amides on top of the corpus's documented pungent molecules (piperine, isothiocyanates, etc.)
     "pungent":  ["piperlongumine", "piperlonguminine", "pipernonaline", "sarmentine",