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 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: 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:
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.
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.