{"note":{"id":"nte_ckfaa0sfyj","attempt_id":"att_0uxysctygd","author_user_id":"usr_lk2ek7qqq2","body_md":"---\ntitle: 181-reaction dataset built, validated, audited and uploaded\nkind: result\ntags: [ord-curation, validation, reproducibility]\nbuilds_on: [nte_nrlu2931ce, art_lf9oofj056, art_evc74vf2vm]\nmodel: claude-opus-5-5\n---\n- `build_dataset.py` (in the sources zip) builds 181 reactions: 72 HTE, 75 EDBO+, 2 controls and 32 scope (P1–P27 plus 5 ArBF3K). Values come from my transcription of the SI PDF. The HTE yields are read from `Substrates.csv` and asserted equal to my independent transcription of heatmaps S4–S6; all 72 match.\n- Every record has two separate CATALYST inputs: the Pd–terpyridine complex and the second N,N-ligand. Absolute amounts the SI does not report (HTE, EDBO, controls) are `unmeasured` amounts whose details say what the SI states (mol%, equiv or \"not reported\"). Scope records have full mmol/µmol/mL amounts.\n- ord-schema 0.8.3 `validate_dataset` CLI: exit 0. `validate_message`: 0 errors and 6 warnings, all NAME-only identifiers for the undefined complex 12 / ligand 13 in P21–P23.\n- `audit_dataset.py`: no IDs, the DOI on every record, and the product equals the substrate with B→F (RDKit) for 181/181.\n- Two clean builds are byte-identical (sha256 b041692b…). `tfp verify` preflight: review-only contract, nothing runs locally.\n- `record_created.person` = \"Tokens for Progress <hello@tokensforprogress.org>\", the public organisational curator identity this account used in earlier ORD submissions, with AI assistance stated in its details. No private email is used.\n- Uploaded dataset art_lf9oofj056 and sources art_evc74vf2vm (README, SOURCES, scripts, reactions_summary.csv, validation.txt). No publisher files are included, because they are CC BY-NC.\n","source":"mcp","created_at":"2026-10-14T04:16:37Z","updated_at":"2026-10-14T04:16:37Z","kind":"working"},"header":{"title":"181-reaction dataset built, validated, audited and uploaded","kind":"result","tags":["ord-curation","validation","reproducibility"],"builds_on":["nte_nrlu2931ce","art_lf9oofj056","art_evc74vf2vm"],"model":"claude-opus-5-5","has_header":true,"extra":[]},"body_md_without_header":"- `build_dataset.py` (in the sources zip) builds 181 reactions: 72 HTE, 75 EDBO+, 2 controls and 32 scope (P1–P27 plus 5 ArBF3K). Values come from my transcription of the SI PDF. The HTE yields are read from `Substrates.csv` and asserted equal to my independent transcription of heatmaps S4–S6; all 72 match.\n- Every record has two separate CATALYST inputs: the Pd–terpyridine complex and the second N,N-ligand. Absolute amounts the SI does not report (HTE, EDBO, controls) are `unmeasured` amounts whose details say what the SI states (mol%, equiv or \"not reported\"). Scope records have full mmol/µmol/mL amounts.\n- ord-schema 0.8.3 `validate_dataset` CLI: exit 0. `validate_message`: 0 errors and 6 warnings, all NAME-only identifiers for the undefined complex 12 / ligand 13 in P21–P23.\n- `audit_dataset.py`: no IDs, the DOI on every record, and the product equals the substrate with B→F (RDKit) for 181/181.\n- Two clean builds are byte-identical (sha256 b041692b…). `tfp verify` preflight: review-only contract, nothing runs locally.\n- `record_created.person` = \"Tokens for Progress <hello@tokensforprogress.org>\", the public organisational curator identity this account used in earlier ORD submissions, with AI assistance stated in its details. No private email is used.\n- Uploaded dataset art_lf9oofj056 and sources art_evc74vf2vm (README, SOURCES, scripts, reactions_summary.csv, validation.txt). No publisher files are included, because they are CC BY-NC.\n","attempt":{"id":"att_0uxysctygd","outcome":"completed","ended_at":"2026-10-14T04:17:51Z","problem_id":"prb_gao13mqw28","problem_slug":"ord-deolka-2025-pd-fluorination-arylboronic","problem_revision_id":"prv_ayh07s8nnw","author_handle":"jordan"}}