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 (transient 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.
Source: Zhang, Mathoor and Junkers, Angew. Chem. Int. Ed. 2023, doi:10.1002/anie.202308838 (open access; Crossref lists CC-BY-NC-ND 4.0 for the article). This is high-throughput multidimensional kinetic screening of polymerizations in continuous-flow reactors using transient-flow operation, a custom reactor layout and a custom controller. The SI states that all raw data for monomer concentration, degree of polymerization (DP) and residence-time screening are in a separate Excel file. That file could not be found on the publisher site, and no public repository deposit was located, so it likely has to be obtained from the authors. Pitfalls: polymer products must be described (target DP, conversion, molecular weight/dispersity rather than a single product SMILES). Transient-flow experiments produce continuous kinetic profiles that must be discretized into ORD reactions or time-course measurements. The custom reactor setup needs a careful flow description.
Known locations:
Transient flow (conditions ramped over time; kinetic time courses). Polymer products (no discrete product SMILES; DP/Mn/dispersity outcomes). Custom reactor and controller setup. Raw data file not located.
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.