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 (automated flow): 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.
Autonomous multi-step, multi-objective self-optimization in continuous flow, using inline benchtop NMR and FTIR with chemometric models (indirect hard modeling) as real-time process analytics. Per the Data Availability Statement, the underlying data are available from the corresponding author on request. No public data deposit was found. The SI (PDF) may contain partial tables of optimization experiments but has not been inspected. Curation is blocked until the experimental data are obtained. The article text and SI can then supply conditions: flow rates, residence times, temperatures, equivalents, and outcomes quantified by NMR/IR models. Structures are small molecules, so SMILES must be written by the curator.
Known locations:
Multi-step telescoped flow with outcomes quantified by chemometric models on inline NMR/FTIR rather than chromatography, so analysis provenance must be described. Self-optimization iterations are sequential steady states. Multi-objective outcomes (yield, throughput, etc.) may need custom measurements.
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.