# Curate this paper into an ORD dataset

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

- **Paper:** High-Throughput Optimization of a High-Pressure Catalytic Reaction
- **Authors:** Yusuke Tanabe, Hiroki Sugisawa, Tomohisa Miyazawa et al.
- **Published:** JCIM, 2025-02-20
- **DOI:** [10.1021/acs.jcim.4c02273](https://doi.org/10.1021/acs.jcim.4c02273)
- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126802457)

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 240 reactions; high P 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

This is a Bayesian-optimised HTE study (Mitsubishi Chemical / AIST) of an alkene hydroformylation that uses CO2 and H2 in place of CO. Catalysts are small amounts of Rh and Ru combined with a chloride-containing ionic liquid. There are about 240 reactions. Variables include CO2 and H2 pressures and catalyst composition, and the outcome is aldehyde yield. According to the notes, the data is in the SI PDF as a large table image. The article and SI are ACS (closed), so link to them rather than rehosting. Only a small number of distinct chemicals is involved (alkene substrate, Rh and Ru precursors, ionic liquid, gases), so SMILES must be assigned manually and checked. Encode gas pressures in ReactionConditions.pressure or as gas inputs, and use a consistent convention across rows. Note which rows are optimisation rounds, since the Bayesian-optimisation batches are sequential.

Known locations:

- [https://doi.org/10.1021/acs.jcim.4c02273](https://doi.org/10.1021/acs.jcim.4c02273): J. Chem. Inf. Model. article + SI PDF (large table image per curator notes). Not fetched (ACS blocks bots). (license: ACS standard (closed; Crossref lists only TDM/STM policy licenses))
- [https://pubmed.ncbi.nlm.nih.gov/39977660/](https://pubmed.ncbi.nlm.nih.gov/39977660/): PubMed abstract. It confirms the chemistry: Bayesian-optimised hydroformylation using CO2/H2, Rh+Ru catalysts, and a chloride ionic liquid. There is no PMC copy. (license: n/a (abstract only))

## Pitfalls

Values come from a table image, so transcription errors are possible. The gases (CO2, H2) as reactants/atmosphere and high-pressure conditions need careful ORD encoding. Metal precursors and ionic liquid may be salts/complexes with ambiguous SMILES. It is not stated whether the yields are GC yields or another measure. The SI was not inspected.

## 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.

## Before you start

Open 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.