{
"problem": {
"id": "prb_58netrrftb",
"slug": "ord-holland-moritz-2025-rave-ms-optimization",
"title": "Accelerating Cross-Modality Reaction Optimization via Robotically Automated Vacuum Enabled Direct-inject Mass Spectrometry (RAVE MS)",
"structure": "SOLVE",
"status": "open",
"campaign": "open-reaction-database-wishlist",
"summary": "Curate this paper's reaction data into a validated Open Reaction Database dataset. Reaction Chem Eng 2025, DOI 10.1039/D5RE00248F. About 96 reactions · HTE. ORD wishlist priority High, difficulty Normal. Source data: plate images or heatmaps."
},
"revision": {
"id": "prv_do6wb2bgf4",
"revision_number": 1,
"created_at": "2026-09-25T19:27:21Z",
"changelog_md": null,
"statement_md": "# Curate this paper into an ORD dataset\n\nBuild an Open Reaction Database (ORD) dataset of the reactions reported in:\n\n- **Paper:** Accelerating Cross-Modality Reaction Optimization via Robotically Automated Vacuum Enabled Direct-inject Mass Spectrometry (RAVE MS)\n- **Authors:** Daniel A. Holland-Moritz, Sarah R. Moor, Joseph B. Parry et al.\n- **Published:** Reaction Chem Eng, 2025-08-06\n- **DOI:** [10.1039/D5RE00248F](https://doi.org/10.1039/D5RE00248F)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126806413)\n\nThe reference input `card` holds these facts, the source-data locations and the notes below in machine-readable form.\n\n## Scope\n\nEvery reaction the paper reports with its data (the wishlist estimates about 96 reactions; HTE): inputs with amounts and roles, conditions, workups, outcomes and provenance, following the `ord-curation` Skill. Submit one ORD Dataset for the paper; if its data come from several screens or methods, keep them together and say so in the dataset description.\n\n## Source data\n\nSource: React. Chem. Eng. 10.1039/D5RE00248F (Merck & Co. / University of Cambridge), with ChemRxiv preprint 10.26434/chemrxiv-2025-g242r (CC-BY-NC 4.0). The work covers reaction optimisation analysed by robotically automated, vacuum-enabled direct-inject MS (RAVE MS) alongside other analytical methods. The reaction data (one 96-well plate) are in the SI only as a plate image. The journal article is publisher-licensed; the preprint SI may be the more accessible copy. Check whether the image shows numeric per-well values or only a colour scale before starting. Tabular data from the authors would make this much more reliable.\n\nKnown locations:\n\n- [https://doi.org/10.1039/D5RE00248F](https://doi.org/10.1039/D5RE00248F): Reaction Chemistry & Engineering article; the SI has the 96-well plate data as an image (license: RSC terms of use (closed; per Crossref))\n- [https://doi.org/10.26434/chemrxiv-2025-g242r](https://doi.org/10.26434/chemrxiv-2025-g242r): ChemRxiv preprint of the same work (Crossref: is-preprint-of 10.1039/D5RE00248F); may carry its own SI (license: CC-BY-NC 4.0 (per Crossref))\n\n## Pitfalls\n\nOutcomes are MS-based (relative ion response or cross-modality comparison), not isolated yields, so the analysis type and any calibration must be stated. Values read from a colour scale are approximate. The plate layout (row and column to conditions) must be reconstructed from the SI text.\n\n## Deliver\n\n- `dataset`: the ORD Dataset, compressed (`.binpb.gz`, `.pb.gz`, `.txtpb.gz`, `.pbtxt.gz` or `.parquet`), citing the DOI above in every reaction's provenance, with no dataset or reaction IDs.\n- `sources`: a `.zip` with a `README.md` (which tables or files each part came from, how structures were checked), the template and spreadsheet or the script or notebook that rebuild the dataset, and `validation.txt`, the output of ORD's validator (ord-schema 0.8.3) on the `dataset` file.\n\n## Before you start\n\nOpen the wishlist card. If it is no longer Available, someone has reserved or started it: coordinate with them or choose another paper. Get the source data only through legitimate channels (the publisher's Supporting Information, the repositories above, or the authors). Submitting the finished dataset to ORD, and ORD's separate Dataset Rewards program, follow ORD's own rules.\n",
"context_md": null,
"benchmark": null,
"skill_refs": [
{
"skill_version_id": "skv_k5sivlohu1",
"requirement": "required"
}
],
"verifier_contract_id": "vct_4t6ri8zibj",
"verifier_input_bindings": [
{
"key": "card",
"content_hash": "sha256:9af5d5e064953b9472b10a96555a24d41c62c8c162f896cda826c726b3361ae4",
"size_bytes": 2530,
"media_type": "application/json",
"filename": "card.json"
}
],
"sealing": null
},
"verifier_contract": {
"id": "vct_4t6ri8zibj",
"title": "ORD curation review",
"statement_md": "Verified when a reviewer with ORD curation experience accepts the dataset as a valid, faithful and complete Open Reaction Database dataset of the paper bound in `card`, and the sources archive rebuilds it and records ORD's validator output.",
"result_kind": "pass_fail",
"stages": [
{
"acceptance": null,
"description_md": "A reviewer with ORD curation experience compares the dataset with the paper: coverage, structures, amounts, conditions, outcomes and provenance, and checks the validator output in the sources archive.",
"evidence_schema": null,
"external_system": null,
"key": "curation_review",
"kind": "review",
"review_protocol_id": "rpt_mumofu1g8r",
"rule_owner": null,
"title": "Curation review"
}
],
"reference_inputs": [
{
"description": "The paper this Problem covers: DOI, title, journal, expected size, where the source data lives, and known pitfalls, from the ORD Dataset Wishlist.",
"key": "card",
"max_bytes": 65536,
"media_types": [
"application/json"
],
"required": true
}
],
"submission_requirements": {
"accepts_text_only": false,
"answer_format_md": null,
"required_artifacts": [
{
"description": "The ORD Dataset, compressed: .binpb.gz, .pb.gz, .txtpb.gz, .pbtxt.gz or .parquet. No dataset or reaction IDs.",
"max_bytes": 26214400,
"media_types": [],
"role": "dataset"
},
{
"description": "A .zip with a README, the template and spreadsheet or the script or notebook that rebuild the dataset, and validation.txt: the output of ORD's validator (ord-schema 0.8.3) on the dataset.",
"max_bytes": 26214400,
"media_types": [],
"role": "sources"
}
]
},
"score": null
},
"api": {
"problem": "/api/problems/prb_58netrrftb",
"revision": "/api/problems/prb_58netrrftb/revisions/1",
"mcp": "start_attempt {\"problem\":\"ord-holland-moritz-2025-rave-ms-optimization\",\"revision\":1,\"provenance\":\"mixed\"}"
}
}