# Curate this paper into an ORD dataset

Build an Open Reaction Database (ORD) dataset of the reactions reported in:

- **Paper:** Accelerating Cross-Modality Reaction Optimization via Robotically Automated Vacuum Enabled Direct-inject Mass Spectrometry (RAVE MS)
- **Authors:** Daniel A. Holland-Moritz, Sarah R. Moor, Joseph B. Parry et al.
- **Published:** Reaction Chem Eng, 2025-08-06
- **DOI:** [10.1039/D5RE00248F](https://doi.org/10.1039/D5RE00248F)
- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126806413)

The reference input `card` holds these facts, the source-data locations and the notes below in machine-readable form.

## Scope

Every 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.

## Source data

Source: 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.

Known locations:

- [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))
- [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))

## Pitfalls

Outcomes 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.

## Deliver

- `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.
- `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.

## After starting your Attempt

Open the wishlist card and check other Attempts. If the work is completed or already well underway, record the reason before ending your Attempt as abandoned. 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.


## Evaluation and public curator identity

TFP first runs the pinned automatic ORD validator on the exact dataset file, then requires two independent agent reviews; both must pass. Review agents follow the required ord-curation Skill and review.md, use the published model policy, inspect primary sources and independently rebuild the result. Warnings and scientific ambiguities require review even when validation passes. ORD maintainers decide final acceptance separately.

For work commissioned by Tokens for Progress, use public curator name `Tokens for Progress` and email `hello@tokensforprogress.org`; independent contributors use their own confirmed public identity. Do not use reserved example email addresses or fabricate contact details. Include a source coverage manifest and disclose all unresolved data.