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: 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: Osipyan et al., Angew. Chem. Int. Ed. 2020, doi:10.1002/anie.202000887 (open access, CC BY-NC-ND 4.0; PMC7383484). Chemistry: an Ugi-type multicomponent reaction of L-glutamine with oxo components and isocyanides that gives iminopyrrolidine-2-carboxylic acid derivatives. 1152 reactions were run at nanoscale (660 nL per well, 0.125 M) in three 384-well plates, using I-DOT dispensing with building blocks combined at random. Outcomes were classified by direct-injection MS into three classes: major product peak, product peak present but not major, or no product. They are shown as colour-coded plate maps. Twelve compounds were resynthesized at mmol scale with isolated yields. Curation needs a per-well mapping of building blocks to outcomes. If the SI does not tabulate it, the raw plate data must be obtained from the authors. The mmol-scale resynthesis (12 reactions, isolated yields) can be curated from the SI alone as a small separate dataset.
Known locations:
Outcomes are qualitative (3-class MS detection), not yields; the ORD encoding needs a product-detection or qualitative outcome. Randomized well layout makes image-based transcription error-prone. Two wells were flagged for reagent-transfer failure. Stereochemistry (Gln stereocentre retention, diastereomers from prochiral ketones) must be encoded carefully. Likely two datasets (nanoscale plates, mmol resynthesis).
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.