# Curate this paper into an ORD dataset

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

- **Paper:** Temperature-Controlled Photoreactors and ChemBeads as Key Technologies for Robust and Practical Photochemical HTE
- **Authors:** Paolo Piacentini, James M. Fordham, Eloísa Serrano et al.
- **Published:** OPRD, 2023-04-13
- **DOI:** [10.1021/acs.oprd.3c00061](https://doi.org/10.1021/acs.oprd.3c00061)
- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126569958)

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 (HTE, photochemistry, chembeads): 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

Org. Process Res. Dev. 2023, doi 10.1021/acs.oprd.3c00061. HTE photochemistry in temperature-controlled multiwell photoreactors, with photocatalysts dosed as ChemBeads. The setup was validated on five reaction classes chosen for their different sensitivity to oxygen, temperature and homogeneity. It was then applied to the scope of an Ir/Ni-co-catalysed visible-light C-N coupling of aryl halides with fluorinated amines, including a 100x scale-up on a PHIL flow/batch photoreactor. Crossref lists one SI file; its format and contents were not checked because ACS pages block automated access. Structures will have to be converted to SMILES from drawings or names. The closed-access SI cannot be re-hosted; cite and reference it only.

Known locations:

- [https://doi.org/10.1021/acs.oprd.3c00061](https://doi.org/10.1021/acs.oprd.3c00061): Article plus one SI file (Crossref component 10.1021/acs.oprd.3c00061.s001; format and contents not inspected, pubs.acs.org returns 403) (license: ACS standard (closed article; Crossref TDM policy only))

## Pitfalls

Several reaction templates (five validation classes plus the C-N coupling), possibly best split into separate datasets. Plate results may be reported as heatmaps of conversion or area% rather than isolated yields. Photochemical conditions (wavelength, irradiance, reactor temperature) and ChemBead solid dosing need careful ORD encoding. The scale-up run may be under different conditions.

## 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.