| { |
| "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": [ |
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