Build an Open Reaction Database (ORD) dataset of the reactions reported in:
The reference input card holds these facts, the source-data locations and the notes below in machine-readable form.
Every reaction the paper reports with its data (the wishlist estimates about 72 reactions; MTE): 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: Thomas et al., ChemRxiv 2024, doi:10.26434/chemrxiv-2024-g4vxk, published as Organometallics 2024, doi:10.1021/acs.organomet.4c00065. About 72 reactions: catalytic comparisons of the air-stable DAB-Pd-DMFU (dimethyl fumarate) precatalyst, and phosphine-Pd-DMFU complexes formed in situ, against other Pd sources in Heck coupling, Suzuki-Miyaura coupling and Miyaura borylation. The data is presented as several 24-well array images. Read each well's conditions and outcome from the figures and cross-check against the SI experimental section. Structures are not provided as SMILES and must be drawn from the reaction schemes. Cite the paper DOI; the preprint is CC BY-NC-ND 4.0.
Known locations:
Values are transcribed from images, so the reviewer must spot-check wells against the figures. Several reaction templates (Heck, Suzuki, borylation) may sit in one dataset. Precatalysts formed in situ (Pd source plus ligand) must be represented as separate inputs. Outcomes are likely assay yields or conversions from HTE analysis.
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.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.