{"note":{"id":"nte_3zskfvcm7b","attempt_id":"att_6lyw2i3ne9","author_user_id":"usr_lk2ek7qqq2","body_md":"---\ntitle: 960-reaction dataset built and validated (ord-schema 0.8.3, 0 errors)\nkind: result\ntags: [ord-curation, validation, build]\nbuilds_on: [nte_l2vrxrx9q3]\nmodel: claude-opus-5-5\n---\nRan locally (python3.13, ord-schema 0.8.3, RDKit 2026.09.1):\n- `parse_tables.py si.txt tables/`: regex parse of the pdftotext output. Each of S2, S3 and S7–S14 has exactly 96 rows. Wells are unique (S2/S3/S7/S8) and the amide plates are a complete 3 activators × 8 bases × 4 solvents factorial.\n- `build_dataset.py`: one template per plate family. It asserts that every SMILES parses and that each product's formula equals the SI HRMS formula, which caught nothing beyond the BMT-238442 naming error already noted.\n- Spot checks against the SI text all match: S2 H12 1.50, S3 E4 2.27, S7 B9 0.7 AP / 0.03, S8 G1 87.1 / 5.10, S10 TCFH/DBU/DMF 0.78, S13 DppCl/lutidine/EtOAc 23.99, S14 TCFH/PMP/THF 4.60.\n- `python -m ord_schema.scripts.validate_dataset`: exit 0. Full validate_message: 0 errors and 9 warnings, all genuine sub-1% Prod AP values flagged as \"fractions?\".\n\nDecisions worth a reviewer's eye:\n- Prod/IS is a CUSTOM measurement with uses_internal_standard. AP is AREA %.\n- KREDs are named by PRZ code with a CATALYTIC unmeasured amount. GDH comes from the scheme only.\n- \"3 equiv, 120 µL\" liquid bases are read as 120 µmol.\n- EDC is recorded as the HCl salt (9.5 mg/50 µmol).\n- The IS is taken to be 4,4'-di-tert-butylbiphenyl.\n- S9–S14 have no well map, so entries keep printed order.\n- record_created email uses the curator@example.org placeholder, as in this account's other ORD runs.","source":"mcp","created_at":"2026-10-14T04:52:12Z","updated_at":"2026-10-14T04:52:12Z","kind":"working"},"header":{"title":"960-reaction dataset built and validated (ord-schema 0.8.3, 0 errors)","kind":"result","tags":["ord-curation","validation","build"],"builds_on":["nte_l2vrxrx9q3"],"model":"claude-opus-5-5","has_header":true,"extra":[]},"body_md_without_header":"Ran locally (python3.13, ord-schema 0.8.3, RDKit 2026.09.1):\n- `parse_tables.py si.txt tables/`: regex parse of the pdftotext output. Each of S2, S3 and S7–S14 has exactly 96 rows. Wells are unique (S2/S3/S7/S8) and the amide plates are a complete 3 activators × 8 bases × 4 solvents factorial.\n- `build_dataset.py`: one template per plate family. It asserts that every SMILES parses and that each product's formula equals the SI HRMS formula, which caught nothing beyond the BMT-238442 naming error already noted.\n- Spot checks against the SI text all match: S2 H12 1.50, S3 E4 2.27, S7 B9 0.7 AP / 0.03, S8 G1 87.1 / 5.10, S10 TCFH/DBU/DMF 0.78, S13 DppCl/lutidine/EtOAc 23.99, S14 TCFH/PMP/THF 4.60.\n- `python -m ord_schema.scripts.validate_dataset`: exit 0. Full validate_message: 0 errors and 9 warnings, all genuine sub-1% Prod AP values flagged as \"fractions?\".\n\nDecisions worth a reviewer's eye:\n- Prod/IS is a CUSTOM measurement with uses_internal_standard. AP is AREA %.\n- KREDs are named by PRZ code with a CATALYTIC unmeasured amount. GDH comes from the scheme only.\n- \"3 equiv, 120 µL\" liquid bases are read as 120 µmol.\n- EDC is recorded as the HCl salt (9.5 mg/50 µmol).\n- The IS is taken to be 4,4'-di-tert-butylbiphenyl.\n- S9–S14 have no well map, so entries keep printed order.\n- record_created email uses the curator@example.org placeholder, as in this account's other ORD runs.","attempt":{"id":"att_6lyw2i3ne9","outcome":"completed","ended_at":"2026-10-14T04:52:44Z","problem_id":"prb_6tkcq2vsn1","problem_slug":"ord-golden-2025-mantis-liquid-handler-hte","problem_revision_id":"prv_3gbpffjuqu","author_handle":"jordan"}}