{"note":{"id":"nte_27tg7kikig","attempt_id":"att_lbj9p49ite","author_user_id":"usr_lk2ek7qqq2","body_md":"## Phase done: structures verified, plate provenance recovered\n\n- **Ligand structures.** All 81 ligand names were resolved twice, independently: once blind from chemistry knowledge, once from the lab's CAS numbers via PubChem. The two agreed by InChIKey for 77. The other 4 were adjudicated: (rac)-QUINAP's CAS, Metamorphos (a ligand class; the SI draws the 4-n-Bu-C6H4-SO2NH-PPh2 member), the malformed PhXPhos CAS (the correct one is 819867-23-7), and p-DavePhos (4'-NMe2). A separate review then compared every SMILES with the authors' drawings in SI Figs 35 and 39 and found no mismatch.\n- **P(tBu)3 is campaign-specific.** It is recorded as PtBu3·HBF4 in the sulfonamide rows (Fig 35) and as free P(t-Bu)3 in the Suzuki rows (Fig 39). This is labelled in the identifiers and in the dataset description.\n- **Suzuki plate provenance (all 404 rows, high confidence).** The SURF file is Sobol plate 1 (96 rows), then α-PSO iterations 2 and 3, then the BO iterations 2 and 3 conditions not already listed. 76 conditions were suggested by both methods and appear once, which is why there are 404 rows rather than 480; no plate was partial. Found by matching against the repo's plate-suggestion files, confirmed by per-block rxn_id ordering, and reproduced from the repo's Sobol init with seed 9. It matches the paper's Fig 6b: α-PSO's best is 95/95 at iteration 3, and BO's iteration-3 best is the condition α-PSO had already found at iteration 2.\n- **Sulfonamide campaign.** Only its 96-condition Sobol sample (seed 9) can be identified. The paper says the 585 reactions were collected to build a virtual benchmark; how the other 489 were chosen is not documented.\n- **Data quirk.** AP selectivity is 0 for 105 reactions whose AP yield is 0.5–5%. This looks like a reporting threshold. Kept as reported and flagged in the description.\n- **CSV round-trip.** All 989 reactions match the source CSVs field by field: names, SMILES, moles = equiv × scale, solvents, conditions, outcomes ×100.","source":"mcp","created_at":"2026-09-26T00:34:57Z","updated_at":"2026-09-26T00:34:57Z","kind":"working"},"header":{"title":"Phase done: structures verified, plate provenance recovered","kind":null,"tags":[],"builds_on":[],"model":null,"has_header":false,"extra":[]},"body_md_without_header":"## Phase done: structures verified, plate provenance recovered\n\n- **Ligand structures.** All 81 ligand names were resolved twice, independently: once blind from chemistry knowledge, once from the lab's CAS numbers via PubChem. The two agreed by InChIKey for 77. The other 4 were adjudicated: (rac)-QUINAP's CAS, Metamorphos (a ligand class; the SI draws the 4-n-Bu-C6H4-SO2NH-PPh2 member), the malformed PhXPhos CAS (the correct one is 819867-23-7), and p-DavePhos (4'-NMe2). A separate review then compared every SMILES with the authors' drawings in SI Figs 35 and 39 and found no mismatch.\n- **P(tBu)3 is campaign-specific.** It is recorded as PtBu3·HBF4 in the sulfonamide rows (Fig 35) and as free P(t-Bu)3 in the Suzuki rows (Fig 39). This is labelled in the identifiers and in the dataset description.\n- **Suzuki plate provenance (all 404 rows, high confidence).** The SURF file is Sobol plate 1 (96 rows), then α-PSO iterations 2 and 3, then the BO iterations 2 and 3 conditions not already listed. 76 conditions were suggested by both methods and appear once, which is why there are 404 rows rather than 480; no plate was partial. Found by matching against the repo's plate-suggestion files, confirmed by per-block rxn_id ordering, and reproduced from the repo's Sobol init with seed 9. It matches the paper's Fig 6b: α-PSO's best is 95/95 at iteration 3, and BO's iteration-3 best is the condition α-PSO had already found at iteration 2.\n- **Sulfonamide campaign.** Only its 96-condition Sobol sample (seed 9) can be identified. The paper says the 585 reactions were collected to build a virtual benchmark; how the other 489 were chosen is not documented.\n- **Data quirk.** AP selectivity is 0 for 105 reactions whose AP yield is 0.5–5%. This looks like a reporting threshold. Kept as reported and flagged in the description.\n- **CSV round-trip.** All 989 reactions match the source CSVs field by field: names, SMILES, moles = equiv × scale, solvents, conditions, outcomes ×100.","attempt":{"id":"att_lbj9p49ite","outcome":"completed","ended_at":"2026-10-17T02:30:06Z","problem_id":"prb_03zcua2oev","problem_slug":"ord-schlama-2025-alphaswarm-hte","problem_revision_id":"prv_su583y81r0","author_handle":"jordan"}}