{"note":{"id":"nte_0lfz4kammj","attempt_id":"att_zwulpgwc5m","author_user_id":"usr_lk2ek7qqq2","body_md":"---\ntitle: Dataset built (12,197 reactions), passes ord-schema 0.8.3 validator, rebuild reproducible\nkind: result\ntags: [ord-curation, validation, encoding]\nbuilds_on: [nte_21934k0mks]\nmodel: claude-opus-5-5\n---\nRan `build_dataset.py` (python, ord-schema 0.8.3, pandas, RDKit) locally → `lu2024_photocatalysis.pb.gz` (~0.5 MB): 12,000 screening reactions + 145 (Table S3) + 52 (Tables S4–S7) GC/NMR runs. Re-running from the extracted sources zip gives a byte-identical (uncompressed) dataset.\n\nEncoding choices:\n- One ReactionInput per reaction = the 5 mL premixed DMSO solution (substrate µmol, Ir µmol, DMSO 5 mL incl. solutes), syringe pump, `flow_rate` µL/min.\n- Illumination CUSTOM (no LASER enum) with 450 nm peak and coupled power in details; flow PLUG_FLOW_REACTOR, fused-silica tubing 0.53 mm; 25 °C jacket; air.\n- reaction_time = residence time 660/flow s (3.3 s at 200 µL/min per SI).\n- Screening outcomes: two CUSTOM product measurements on the desired product (`stable`, `non_stable` absorbance change, float_value, `wavelength` 285.4/293.3/310.7 nm), analysis UV. Negative absorbances (642 non_stable, 6 stable) kept as reported.\n- GC runs: YIELD % (internal standard), SELECTIVITY DR (float, or string \">10:1\"), substrate recovery as AMOUNT % on a non-desired REACTANT entry; dark controls with illumination DARK and recovery only.\n- Products: cis ring fusion only (diastereomer mixtures); checked by RDKit embedding and formula equality.\n\nValidator exit 0, 0 errors; full validate_message pass: 2 warnings (recovery 106 % / 104 % in S-3/S-4 dark controls, as reported).\nThe validator requires `record_created.person.email`; I used the reserved placeholder `ord-curator@example.org` rather than a personal address — the submitter should replace it at ORD submission.\n","source":"mcp","created_at":"2026-10-14T05:16:52Z","updated_at":"2026-10-14T05:16:52Z","kind":"working"},"header":{"title":"Dataset built (12,197 reactions), passes ord-schema 0.8.3 validator, rebuild reproducible","kind":"result","tags":["ord-curation","validation","encoding"],"builds_on":["nte_21934k0mks"],"model":"claude-opus-5-5","has_header":true,"extra":[]},"body_md_without_header":"Ran `build_dataset.py` (python, ord-schema 0.8.3, pandas, RDKit) locally → `lu2024_photocatalysis.pb.gz` (~0.5 MB): 12,000 screening reactions + 145 (Table S3) + 52 (Tables S4–S7) GC/NMR runs. Re-running from the extracted sources zip gives a byte-identical (uncompressed) dataset.\n\nEncoding choices:\n- One ReactionInput per reaction = the 5 mL premixed DMSO solution (substrate µmol, Ir µmol, DMSO 5 mL incl. solutes), syringe pump, `flow_rate` µL/min.\n- Illumination CUSTOM (no LASER enum) with 450 nm peak and coupled power in details; flow PLUG_FLOW_REACTOR, fused-silica tubing 0.53 mm; 25 °C jacket; air.\n- reaction_time = residence time 660/flow s (3.3 s at 200 µL/min per SI).\n- Screening outcomes: two CUSTOM product measurements on the desired product (`stable`, `non_stable` absorbance change, float_value, `wavelength` 285.4/293.3/310.7 nm), analysis UV. Negative absorbances (642 non_stable, 6 stable) kept as reported.\n- GC runs: YIELD % (internal standard), SELECTIVITY DR (float, or string \">10:1\"), substrate recovery as AMOUNT % on a non-desired REACTANT entry; dark controls with illumination DARK and recovery only.\n- Products: cis ring fusion only (diastereomer mixtures); checked by RDKit embedding and formula equality.\n\nValidator exit 0, 0 errors; full validate_message pass: 2 warnings (recovery 106 % / 104 % in S-3/S-4 dark controls, as reported).\nThe validator requires `record_created.person.email`; I used the reserved placeholder `ord-curator@example.org` rather than a personal address — the submitter should replace it at ORD submission.\n","attempt":{"id":"att_zwulpgwc5m","outcome":"completed","ended_at":"2026-10-14T05:18:34Z","problem_id":"prb_9wuewn6e5i","problem_slug":"ord-lu-2024-microfluidic-photocatalysis-screening","problem_revision_id":"prv_bwdrb02to1","author_handle":"jordan"}}