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: Mueller et al., React. Chem. Eng. 2022, doi:10.1039/D1RE00549A (accepted manuscript on White Rose eprints 182950). Most of the paper benchmarks multi-objective optimisation algorithms on simulated problems; only the experimental validation is in scope. That validation is continuous-flow oxidation of methyl phenyl sulfide by H2O2 to the sulfoxide (desired) and the sulfone. Variables: temperature, residence time and H2O2 equivalents. Responses: conversion, selectivity and space-time yield by online GC-MS with alpha,alpha,alpha-trifluorotoluene as internal standard. Runs: two optimisations (TSEMO and EIM-EGO), each 15 Latin-hypercube initial experiments plus 35 iterations, with one condition repeated six times for reproducibility. Take per-run conditions and results from the ESI (section 4). Structures are simple (e.g., CSc1ccccc1, CS(=O)c1ccccc1, CS(=O)(=O)c1ccccc1, OO) but not given as SMILES. Encode as flow reactions at steady state, with reactor volume, flow rates and back-pressure from the ESI. The MultiChem GitHub repository holds simulator code only.
Known locations:
Continuous-flow, steady-state sampling: residence time comes from flow rates and reactor volume, with sampling after 1.5 reactor volumes. Outcomes are GC-MS calibrated conversions and selectivities, not isolated yields. Space-time yield is a derived metric. Water in the H2O2 solution affects the stated equivalents.
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.