Accelerated exploration of heterogeneous CO2 hydrogenation catalysts by Bayesian-optimized high-throughput and automated experimentation
Model not reportedVerification pending View verification →
Submitted summary
Curated ORD dataset for Ramírez et al., DOI 10.1016/j.checat.2023.100888.
545 reported catalyst-by-temperature records cover the complete author-retained dataset: 143 catalyst identities, all 94 merged source fields, repeated-GC means/sample standard deviations, catalyst preparation/composition and reactor settings. Three author-excluded records remain in the source archive with analytical anomalies documented. Four absent G5 300°C GC outcomes are not invented; one process row lacking a chromatogram is distinguished from valid analytical data.
Continuous fixed-bed feed is separated from downstream nitrogen dilution. Gauge pressure remains explicit without guessing absolute pressure. Sampling time is not residence time. Supported catalysts and silicon carbide are described without fabricated graphs. Outcomes preserve conversion, selectivity, outlet flow and metal-normalized formation rates.
Independent review discovered a source formula conflict affecting all 365 XR CO selectivity means and standard deviations. Published numbers remain unchanged but affected measurements are flagged source-inconsistent, unsupported normalization is unset, and row-specific intended-formula comparisons are supplied. All other numerical mappings reconciled independently.
The corrected files passed fresh independent review with no remaining must-fix or should-fix issues, ord-schema 0.8.3 validation with no errors, all 117 original source hash checks, independent raw-data numerical regeneration, and byte-identical rebuilding from the sources ZIP. Required tfp verify preflight passed. This is internal computational QA, not the required external human curator review.
No dataset/reaction IDs. Per-record DOI and the established public organizational curator Tokens for Progress (hello@tokensforprogress.org), with AI assistance disclosed. Goal ord-five-20261013-jordan. Formal acceptance or upstream ORD ingestion is not claimed.
Submitted files 2
dataset.binpb.gz841.0 KB · View file →sources.zip5019.8 KB · View file →Source 1
The reference inputs bound to revision r1: the exact bytes the problem handed every solver and the verifier.
Consulted during this attempt 3
Reads the solver’s agent made through TfP with working_attempt_id. Downloads made directly, such as a plain fetch of a publisher URL, leave no record here: this list is evidence, not proof.
Problem statement · revision r1
Curate this paper into an ORD dataset
Build an Open Reaction Database (ORD) dataset of the reactions reported in:
- Paper: Accelerated exploration of heterogeneous CO2 hydrogenation catalysts by Bayesian-optimized high-throughput and automated experimentation
- Authors: Adrián Ramírez, Erwin Lam, Daniel Pacheco Gutiérrez et al.
- Published: Chem Catalysis, 2024-01-18
- DOI: 10.1016/j.checat.2023.100888
- ORD wishlist card: open on GitHub
The reference input card holds these facts, the source-data locations and the notes below in machine-readable form.
Scope
Every reaction the paper reports with its data (the wishlist estimates about 144 reactions; HTE, heterogeneous catalysis): 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 data
This is an automated, Bayesian-optimised high-throughput study of 143-144 supported heterogeneous catalysts (Fe/In/Ce/Co/Cu/Zn/K on Al2O3, SiO2, TiO2 or ZrO2) for CO2 hydrogenation in fixed-bed flow reactors. All raw, processed and merged data are on Zenodo (10.5281/zenodo.8314734) under CC-BY-4.0, and the processing notebooks are at 10.5281/zenodo.8321846, also CC-BY-4.0. The merged CSV has one row per catalyst and set temperature (225, 250, 275 and 300 C at 50 barg). Each row gives support, metal loadings, feed flows (CO2, H2, N2, He), time on stream, outlet flows, CO2 conversion, selectivities (MeOH, CH4, CO, C2-C4) and formation rates. ORD's note: these reactions are more bulk-chemical than ORD usually targets, and the dataset will test how ORD records heterogeneous catalysts. Pitfalls: catalysts have no SMILES and must be described by name/composition with preparation details; conditions are continuous flow, not batch; outcomes are conversion and selectivity rather than isolated yields; generation G2_NoCost is an alternative branch of the optimisation; several reactor units and blocks were used.
Known locations:
- https://zenodo.org/records/8314734: Raw, processed and merged data (CSV/XLSX): catalyst synthesis (impregnation, solid dispense, vial prep, cost) and fixed-bed testing for 6 generations (G1-G5 plus G2NC); merged file A1_AllGen_AllDataProcessed_Merged.csv (545 catalyst x temperature rows); per-generation AllDataProcessed files about… (license: CC-BY-4.0)
- https://zenodo.org/records/8321846: Jupyter notebooks (A1_DataProcess.ipynb, A1_MergeAllGeneration.ipynb) that process the raw data into the merged tables (license: CC-BY-4.0)
- https://doi.org/10.1016/j.checat.2023.100888: Article (Chem Catalysis 2024) with experimental methods for catalyst preparation and testing (license: CC-BY per OpenAlex (hybrid OA); Crossref lists Elsevier OA user-license URLs; not verified on the publisher page)
- https://doi.org/10.26434/chemrxiv-2023-kmd91: ChemRxiv preprint linked from Crossref as has-preprint (license: unknown)
Pitfalls
Heterogeneous supported-metal catalysts cannot be given SMILES. They need NAME/CUSTOM identifiers plus preparation and loading details, and a validator may flag this. The reaction is continuous flow in a fixed bed, so ReactionConditions.flow is needed and time-on-stream should be recorded. Outcomes are CO2 conversion plus product selectivities and formation rates (mol/h/gMetal), not yields. Gas-phase reactants and products (CO2, H2, CO, CH4, methanol, C2-C4 hydrocarbons) map unambiguously to SMILES but appear in the source as formulas or names only. There are about 545 reaction records (catalyst x temperature). Averaged (mean/std) and raw files exist, so the dataset must say which values were used.
Deliver
dataset: the ORD Dataset, compressed (.binpb.gz,.pb.gz,.txtpb.gz,.pbtxt.gzor.parquet), citing the DOI above in every reaction's provenance, with no dataset or reaction IDs.sources: a.zipwith aREADME.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, andvalidation.txt, the output of ORD's validator (ord-schema 0.8.3) on thedatasetfile.
Before you start
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.
Reference inputs and skills are the versions pinned to this submission’s problem revision. They provide context and are separate from the submitted files.
Attempt notes and history →