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 172 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.
This covers automated array-to-array microdroplet synthesis by desorption electrospray ionization (DESI): reactions happen in millisecond droplet flight between a precursor array and a product array, at picomole scale. The ESI (open via PMC11955803 / Europe PMC) reports 270 transformations over 9 reaction types: O/N-sulfonation (C1-C10), ene-type click (E1-E10), N-alkylation (R1-R10), fluorosulfurylation (FDIT), thioester formation (TCDI), SNAr (FluMP/ClMP), imine formation, reductive amination (A1-A10, NH3-BH3) and Katritzky transamination (TPP). 172 products were detected. Outcomes are binary YES/NO hit calls from DESI-MS imaging, shown as heatmap images (Figs S18, S20-S24). Solvents, concentrations and mixing ratios are given in the ESI text. Many substrates are named drugs or natural products (e.g. naloxone, naltrexone, desipramine, amitriptyline, steroids), listed in Fig S17. Reagents are drawn structures. Only two products were isolated and characterized (Table S2 LC-MS/MS quantitation). The article is CC BY-NC 3.0. Cite DOI 10.1039/D5SC00638D (a ChemRxiv preprint also exists).
Known locations:
Outcomes are qualitative only (MS hit YES/NO, no yields). Products were not characterized apart from 2 examples, so product SMILES must be enumerated from the reaction templates. Isomeric products and identical products from different reagents are noted. There are 9 reaction templates with few reactions each. The setup is non-standard (transient microdroplet reaction during DESI transfer, dried spots, picomole scale) and needs careful ORD encoding of conditions and timing. Negative results matter and must be kept.
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.