Curate this paper into an ORD dataset

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

• Paper: Rapid Optimization of Photoredox Reactions for Continuous-Flow Systems Using Microscale Batch Technology
• Authors: María González‐Esguevillas, David F. Fernández, Juan A. Rincón et al.
• Published: ACS Central Science, 2021-06-08
• DOI: 10.1021/acscentsci.1c00303
• ORD wishlist card: open on GitHub

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: 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

Open-access article (PMC8323116, CC BY-NC-ND 4.0 article licence) with one SI PDF. HTE results are shown mainly as bubble plots. Numeric tables appear later in the SI and should be the main source; values read off bubble plots are approximate and should be flagged. The work covers four metallaphotoredox transformations: decarboxylative C(sp3)-C(sp2) arylation (N-Boc-proline + 4-bromobenzotrifluoride), decarboxylative C-N coupling, silane-mediated cross-electrophile coupling (4-bromotetrahydropyran + methyl 4-bromobenzoate), and Ni/photoredox C-O coupling of a protected pyranose with 4-bromoacetophenone. Each has wavelength selection, HTE in a 96-well flow-simulation (FLOSIM) plate, and validation in continuous flow. Plan one dataset per transformation. Report flow validation runs with flow-reactor details: tubing ID, residence time, LED wavelength.

Known locations:

• https://www.ebi.ac.uk/europepmc/webservices/rest/PMC8323116/fullTextXML: Full text (PMC8323116). One supplementary file, oc1c00303_si_001.pdf. Reaction classes: decarboxylative C-C arylation, decarboxylative C-N coupling, silane-mediated cross-electrophile coupling, and Ni/photoredox C-O coupling. HTE ran in a 96-well FLOSIM plate device with UPLC analysis, followed by… (license: CC BY-NC-ND 4.0 (article licence; the SI licence is not separately stated))
• https://www.ebi.ac.uk/europepmc/webservices/rest/PMC8323116/supplementaryFiles: Europe PMC supplementary bundle containing the SI PDF. The download was too slow to complete, so SI content was not inspected. (license: CC BY-NC-ND 4.0 (assumed))
• https://doi.org/10.1021/acscentsci.1c00303: ACS landing page and SI (not fetched; ACS blocks automated access). (license: CC BY-NC-ND 4.0)

Pitfalls

Values read from bubble plots are imprecise. The source mixes batch (plate) and continuous-flow reactions. Outcomes may be UPLC area % or assay yields and must be labelled correctly. The work spans several reaction templates and datasets. Photochemical setup details (LED wavelength, intensity, plate geometry) need structured illumination fields.

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.