{ "canonicalization": { "ethanol_control": "CONTROL_64-17-5 excluded as a control", "identifier": "InChIKey from RDKit structure when available; fallback to CAS/name for unresolved rows" }, "chosen_strategy": { "diagnostics": { "component_count": 210, "hub_threshold": 0.02, "target_validation_records": 1122, "top_component_record_counts": [ 5393, 3, 2, 2, 2, 2, 2, 1, 1, 1 ] }, "excluded_records": 1, "hub_count": 2, "hub_threshold": 0.02, "justification": "Canonicalization fixes identifier fragmentation and includes nearly all records. The requested 20/10/5% hub thresholds do not identify any hubs in v9; lower thresholds are reported as sensitivity analysis because aggressive hub removal can ignore too many aroma materials.", "leakage_spectrum": { "n_validation_with_fingerprint": 216, "nearest_train_jaccard": { "max": 0.0, "mean": 0.0, "p50": 0.0, "p90": 0.0, "p95": 0.0 } }, "meaningful_train_validation_overlap": 0, "name": "canonicalized component split with optional hub exclusion", "selection_bias": { "excluded": { "formula_size": { "mean": 0.0, "p50": 0.0, "p90": 0.0 }, "mean_molecule_formula_frequency": { "mean": null, "p50": null, "p90": null }, "n": 1, "objective_target_length": { "mean": 49.0, "p50": 49.0, "p90": 49.0 }, "psychometric_target_mean": { "mean": 0.20714285544285715, "p50": 0.20714285544285715, "p90": 0.20714285544285715 } }, "included": { "formula_size": { "mean": 5.8862542342663575, "p50": 6.0, "p90": 10.0 }, "mean_molecule_formula_frequency": { "mean": 61.626451677717675, "p50": 63.5, "p90": 74.5 }, "n": 5609, "objective_target_length": { "mean": 49.0, "p50": 49.0, "p90": 49.0 }, "psychometric_target_mean": { "mean": 0.24383717903518365, "p50": 0.2120879036857143, "p90": 0.3306122555142857 } } }, "train_records": 5393, "validation_records": 216 }, "graph": { "duplicate_identities_after_canonicalization": [ { "aliases": [ "68606-83-7", "Rosa centifolia absolute [68606-83-7]" ], "key": "68606-83-7" }, { "aliases": [ "8000-25-7", "Bay oil [8000-25-7]" ], "key": "8000-25-7" }, { "aliases": [ "8000-27-9", "Lemon oil [8000-27-9]" ], "key": "8000-27-9" }, { "aliases": [ "8000-28-0", "Lime oil [8000-28-0]" ], "key": "8000-28-0" }, { "aliases": [ "8000-29-1", "Neroli oil [8000-29-1]" ], "key": "8000-29-1" }, { "aliases": [ "8000-34-8", "Clove oil [8000-34-8]" ], "key": "8000-34-8" }, { "aliases": [ "8000-41-7", "Rose oil [8000-41-7]" ], "key": "8000-41-7" }, { "aliases": [ "8000-46-2", "Rosemary oil [8000-46-2]" ], "key": "8000-46-2" }, { "aliases": [ "8007-00-9", "Amber oil [8007-00-9]" ], "key": "8007-00-9" }, { "aliases": [ "8007-01-0", "Rose otto [8007-01-0]" ], "key": "8007-01-0" }, { "aliases": [ "8007-06-5", "Cascarilla oil [8007-06-5]" ], "key": "8007-06-5" }, { "aliases": [ "8007-46-3", "Cinnamon oil [8007-46-3]" ], "key": "8007-46-3" }, { "aliases": [ "8007-75-8", "Bergamot oil [8007-75-8]" ], "key": "8007-75-8" }, { "aliases": [ "8007-80-5", "Musk seed oil [8007-80-5]" ], "key": "8007-80-5" }, { "aliases": [ "8014-09-3", "Patchouli oil [8014-09-3]" ], "key": "8014-09-3" }, { "aliases": [ "8014-17-3", "Petitgrain oil [8014-17-3]" ], "key": "8014-17-3" }, { "aliases": [ "8016-26-0", "Labdanum clair [8016-26-0]" ], "key": "8016-26-0" }, { "aliases": [ "8016-38-4", "Basil oil [8016-38-4]" ], "key": "8016-38-4" }, { "aliases": [ "8016-63-5", "Lavender oil [8016-63-5]" ], "key": "8016-63-5" }, { "aliases": [ "8016-78-2", "Pine needle oil [8016-78-2]" ], "key": "8016-78-2" }, { "aliases": [ "8016-96-4", "Geranium oil [8016-96-4]" ], "key": "8016-96-4" }, { "aliases": [ "8022-96-6", "Jasmin absolute [8022-96-6]" ], "key": "8022-96-6" }, { "aliases": [ "8023-75-2", "Ylang ylang oil [8023-75-2]" ], "key": "8023-75-2" }, { "aliases": [ "8023-79-2", "Musk tonkin [8023-79-2]" ], "key": "8023-79-2" }, { "aliases": [ "8023-91-4", "Jasmin sambac [8023-91-4]" ], "key": "8023-91-4" }, { "aliases": [ "8024-13-1", "Styrax resinoid [8024-13-1]" ], "key": "8024-13-1" }, { "aliases": [ "8031-03-6", "Cardamom oil [8031-03-6]" ], "key": "8031-03-6" }, { "aliases": [ "8046-19-3", "Labdanum resinoid [8046-19-3]" ], "key": "8046-19-3" }, { "aliases": [ "9000-50-4", "Frankincense oil [9000-50-4]" ], "key": "9000-50-4" }, { "aliases": [ "9000-64-0", "Mimosa absolute [9000-64-0]" ], "key": "9000-64-0" }, { "aliases": [ "9000-64-2", "Orange flower absolute [9000-64-2]" ], "key": "9000-64-2" }, { "aliases": [ "9000-65-5", "Tuberose absolute [9000-65-5]" ], "key": "9000-65-5" }, { "aliases": [ "1,2-dimethoxybenzene [SMILES:COc1ccccc1OC]", "SMILES:COc1ccccc1OC" ], "key": "InChIKey:ABDKAPXRBAPSQN-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:O=C(O)CO", "glycolic acid [SMILES:O=C(O)CO]" ], "key": "InChIKey:AEMRFAOFKBGASW-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:CCC(C)C(N)C(=O)O", "dl-isoleucine [SMILES:CCC(C)C(N)C(=O)O]" ], "key": "InChIKey:AGPKZVBTJJNPAG-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:CC[C@H](C)[C@H](N)C(=O)O", "l-isoleucine [SMILES:CC[C@H](C)[C@H](N)C(=O)O]" ], "key": "InChIKey:AGPKZVBTJJNPAG-WHFBIAKZSA-N" }, { "aliases": [ "SMILES:CC(=O)C=O", "methylglyoxal [SMILES:CC(=O)C=O]" ], "key": "InChIKey:AIJULSRZWUXGPQ-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:CC(C)C=O", "isobutyraldehyde [SMILES:CC(C)C=O]" ], "key": "InChIKey:AMIMRNSIRUDHCM-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:CCCCCCCCOC=O", "octyl formate [SMILES:CCCCCCCCOC=O]" ], "key": "InChIKey:AVBRYQRTMPHARE-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:CCCCCCCCCCCCCC(=O)OC(C)C", "isopropyl myristate [SMILES:CCCCCCCCCCCCCC(=O)OC(C)C]" ], "key": "InChIKey:AXISYYRBXTVTFY-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:C[C@@H](O)[C@H](N)C(=O)O", "l-threonine [SMILES:C[C@@H](O)[C@H](N)C(=O)O]" ], "key": "InChIKey:AYFVYJQAPQTCCC-GBXIJSLDSA-N" }, { "aliases": [ "SMILES:CCCCOC(=O)CC(C)C", "butyl isovalerate [SMILES:CCCCOC(=O)CC(C)C]" ], "key": "InChIKey:AYWJSCLAAPJZEF-UHFFFAOYSA-N" }, { "aliases": [ "110-98-5 [SMILES:CC(O)COCC(C)O]", "SMILES:CC(O)COCC(C)O" ], "key": "InChIKey:AZUXKVXMJOIAOF-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:CCCCCCCCCCCC(=O)N(C)CC(=O)O", "n-lauroylsarcosine [SMILES:CCCCCCCCCCCC(=O)N(C)CC(=O)O]" ], "key": "InChIKey:BACYUWVYYTXETD-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:C=C(C)C1CC=C(C)C(O)C1", "carveol [SMILES:C=C(C)C1CC=C(C)C(O)C1]" ], "key": "InChIKey:BAVONGHXFVOKBV-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:COC(=O)CC(=O)OC", "dimethyl malonate [SMILES:COC(=O)CC(=O)OC]" ], "key": "InChIKey:BEPAFCGSDWSTEL-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:O=C(O)CC(O)C(=O)O", "malic acid [SMILES:O=C(O)CC(O)C(=O)O]" ], "key": "InChIKey:BJEPYKJPYRNKOW-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO", "d-(-)-fructose [SMILES:O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO]" ], "key": "InChIKey:BJHIKXHVCXFQLS-UYFOZJQFSA-N" }, { "aliases": [ "SMILES:CCCCCCCCC", "nonane [SMILES:CCCCCCCCC]" ], "key": "InChIKey:BKIMMITUMNQMOS-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:CC(C)CCN", "isoamylamine [SMILES:CC(C)CCN]" ], "key": "InChIKey:BMFVGAAISNGQNM-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:CCCCCCN", "hexylamine [SMILES:CCCCCCN]" ], "key": "InChIKey:BMVXCPBXGZKUPN-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:OCC1CCCO1", "tetrahydrofurfuryl alcohol [SMILES:OCC1CCCO1]" ], "key": "InChIKey:BSYVTEYKTMYBMK-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:O=C(O)C(=O)Cc1ccccc1", "phenylpyruvic acid [SMILES:O=C(O)C(=O)Cc1ccccc1]" ], "key": "InChIKey:BTNMPGBKDVTSJY-UHFFFAOYSA-N" }, { "aliases": [ "4'-chloroacetophenone [SMILES:CC(=O)c1ccc(Cl)cc1]", "SMILES:CC(=O)c1ccc(Cl)cc1" ], "key": "InChIKey:BUZYGTVTZYSBCU-UHFFFAOYSA-N" }, { "aliases": [ "C1=CC(=CC=C1CO)O [SMILES:C1=CC(=CC=C1CO)O]", "SMILES:C1=CC(=CC=C1CO)O" ], "key": "InChIKey:BVJSUAQZOZWCKN-UHFFFAOYSA-N" }, { "aliases": [ "2-methylbutyraldehyde [SMILES:CCC(C)C=O]", "SMILES:CCC(C)C=O" ], "key": "InChIKey:BYGQBDHUGHBGMD-UHFFFAOYSA-N" }, { "aliases": [ "(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol [SMILES:CC(C)=CCCC(C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3]", "SMILES:CC(C)=CCCC(C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3" ], "key": "InChIKey:CAHGCLMLTWQZNJ-UDJFBIGMSA-N" }, { "aliases": [ "3-(methylthio)propionic acid [SMILES:CSCCC(=O)O]", "SMILES:CSCCC(=O)O" ], "key": "InChIKey:CAOMCZAIALVUPA-UHFFFAOYSA-N" }, { "aliases": [ "2-heptanone [SMILES:CCCCCC(C)=O]", "SMILES:CCCCCC(C)=O" ], "key": "InChIKey:CATSNJVOTSVZJV-UHFFFAOYSA-N" }, { "aliases": [ "2-methylpyrazine [SMILES:Cc1cnccn1]", "SMILES:Cc1cnccn1" ], "key": "InChIKey:CAWHJQAVHZEVTJ-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:COC(=O)C=Cc1ccccc1", "methyl 3-phenylprop-2-enoate [SMILES:COC(=O)C=Cc1ccccc1]" ], "key": "InChIKey:CCRCUPLGCSFEDV-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:CCSSCC", "diethyl disulfide [SMILES:CCSSCC]" ], "key": "InChIKey:CETBSQOFQKLHHZ-UHFFFAOYSA-N" }, { "aliases": [ "80-71-7 [SMILES:CC1=C(O)C(=O)CC1]", "SMILES:CC1=C(O)C(=O)CC1" ], "key": "InChIKey:CFAKWWQIUFSQFU-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:CC1CCC(C(C)C)CC1", "p-menthane [SMILES:CC1CCC(C(C)C)CC1]" ], "key": "InChIKey:CFJYNSNXFXLKNS-UHFFFAOYSA-N" }, { "aliases": [ "4-methylanisole [SMILES:COc1ccc(C)cc1]", "SMILES:COc1ccc(C)cc1" ], "key": "InChIKey:CHLICZRVGGXEOD-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:N[C@@H](CC(=O)O)C(=O)O", "l-aspartic acid [SMILES:N[C@@H](CC(=O)O)C(=O)O]" ], "key": "InChIKey:CKLJMWTZIZZHCS-REOHCLBHSA-N" }, { "aliases": [ "SMILES:NC(CC(=O)O)C(=O)O", "dl-aspartic acid [SMILES:NC(CC(=O)O)C(=O)O]" ], "key": "InChIKey:CKLJMWTZIZZHCS-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:O=Cc1cccs1", "thiophene-2-carbaldehyde [SMILES:O=Cc1cccs1]" ], "key": "InChIKey:CNUDBTRUORMMPA-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:N[C@@H](Cc1ccccc1)C(=O)O", "l-phenylalanine [SMILES:N[C@@H](Cc1ccccc1)C(=O)O]" ], "key": "InChIKey:COLNVLDHVKWLRT-QMMMGPOBSA-N" }, { "aliases": [ "SMILES:NC(Cc1ccccc1)C(=O)O", "dl-phenylalanine [SMILES:NC(Cc1ccccc1)C(=O)O]" ], "key": "InChIKey:COLNVLDHVKWLRT-UHFFFAOYSA-N" }, { "aliases": [ "1,3-dimethylbutyl acetate [SMILES:CC(=O)OC(C)CC(C)C]", "SMILES:CC(=O)OC(C)CC(C)C" ], "key": "InChIKey:CPIVYSAVIPTCCX-UHFFFAOYSA-N" }, { "aliases": [ "2-isopropylphenol [SMILES:CC(C)c1ccccc1O]", "SMILES:CC(C)c1ccccc1O" ], "key": "InChIKey:CRBJBYGJVIBWIY-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:C=C1C2CCC(C2)C1(C)C", "camphene [SMILES:C=C1C2CCC(C2)C1(C)C]" ], "key": "InChIKey:CRPUJAZIXJMDBK-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:COC(=O)Cc1ccccc1", "methyl phenylacetate [SMILES:COC(=O)Cc1ccccc1]" ], "key": "InChIKey:CRZQGDNQQAALAY-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:Cc1ccccc1C", "o-xylene [SMILES:Cc1ccccc1C]" ], "key": "InChIKey:CTQNGGLPUBDAKN-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:CC(=O)CC(=O)c1ccccc1", "benzoylacetone [SMILES:CC(=O)CC(=O)c1ccccc1]" ], "key": "InChIKey:CVBUKMMMRLOKQR-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:c1ccc(Cc2ccccc2)cc1", "diphenylmethane [SMILES:c1ccc(Cc2ccccc2)cc1]" ], "key": "InChIKey:CZZYITDELCSZES-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:CCC(C)OC(C)=O", "sec-butyl acetate [SMILES:CCC(C)OC(C)=O]" ], "key": "InChIKey:DCKVNWZUADLDEH-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:NC(=O)C[C@H](N)C(=O)O", "l-asparagine [SMILES:NC(=O)C[C@H](N)C(=O)O]" ], "key": "InChIKey:DCXYFEDJOCDNAF-REOHCLBHSA-N" }, { "aliases": [ "SMILES:COc1cc(C(C)=O)ccc1O", "acetovanillone [SMILES:COc1cc(C(C)=O)ccc1O]" ], "key": "InChIKey:DFYRUELUNQRZTB-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:CCCCCCCCCCCCCC(=O)OCCCC", "butyl myristate [SMILES:CCCCCCCCCCCCCC(=O)OCCCC]" ], "key": "InChIKey:DHAZIUXMHRHVMP-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:CCOC(C)OCC", "acetal [SMILES:CCOC(C)OCC]" ], "key": "InChIKey:DHKHKXVYLBGOIT-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:NCC(=O)O", "glycine [SMILES:NCC(=O)O]" ], "key": "InChIKey:DHMQDGOQFOQNFH-UHFFFAOYSA-N" }, { "aliases": [ "3,7-dimethyloctan-3-ol [SMILES:CCC(C)(O)CCCC(C)C]", "SMILES:CCC(C)(O)CCCC(C)C" ], "key": "InChIKey:DLHQZZUEERVIGQ-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:CC(O)CO", "propylene glycol [SMILES:CC(O)CO]" ], "key": "InChIKey:DNIAPMSPPWPWGF-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:CCS", "ethanethiol [SMILES:CCS]" ], "key": "InChIKey:DNJIEGIFACGWOD-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:CCCCOC(=O)c1ccccc1C(=O)OCCCC", "dibutyl phthalate [SMILES:CCCCOC(=O)c1ccccc1C(=O)OCCCC]" ], "key": "InChIKey:DOIRQSBPFJWKBE-UHFFFAOYSA-N" }, { "aliases": [ "SMILES:CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC", "triethyl citrate [SMILES:CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC]" ], "key": "InChIKey:DOOTYTYQINUNNV-UHFFFAOYSA-N" }, { "aliases": [ 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