MaterialsAtlas Synthesis Resource
Open Reaction Database data curation
AI synthesis and reaction informaticsAI synthesis workflowgraduate researcher to computational chemistchemical synthesisgraduate trainingOpen Reaction DatabaseAI synthesisreaction informaticsretrosynthesisOpenReactionDatabase
Open Reaction Database data curation is a ChemistryAtlas synthesis guide card for ai synthesis and reaction informatics. It focuses on combining machine suggestions with chemical judgment and provenance checks.
- Start with the linked source: Open Reaction Database.
- Compare at least two literature precedents before using the chemistry on a valuable substrate.
- Record reagent equivalents, concentration, temperature, atmosphere, time, workup, purification, yield, and characterization.
- When this topic is useful in a synthesis plan.
- Which variables usually control success or failure.
- What evidence is needed before trusting the product assignment.
Characterization expectation: include at minimum 1H NMR, 13C NMR when applicable, LC-MS or HRMS, and purity evidence appropriate to the product class.
Safety expectation: review SDS and incompatibilities, keep scale conservative during scouting, and document quench and waste handling before running the reaction.
Recommended level: graduate researcher to computational chemist. Resource type: AI synthesis workflow.
Citation: Kearnes et al., The Open Reaction Database, JACS 2021.