Reaktiodatan

Reaktiodatan is a concept used in discussions of chemical informatics to describe a centralized repository of chemical reaction data that collects, curates, and disseminates information about chemical reactions. In its ideal form, reaktiodatan integrates experimental observations with computational predictions to support research, education, and industry.

Data categories typically included are reactants and products, reagents and catalysts, solvents, temperatures and pressures, time, yields and selectivities, kinetic parameters, activation energies, reaction schemes, and mechanistic notes. Metadata covers source references, experimental methods, instrument calibration, and uncertainty estimates.

Representation and interoperability rely on standardized formats and identifiers. Molecules may be described by SMILES or InChI, reactions by Reaction SMILES or InChI-based schemes, and data are stored in JSON, XML, or CSV with persistent identifiers. Adherence to FAIR data principles and use of common ontologies promote interoperability between databases and software tools.

Access and governance vary by initiative; some implementations are open access, others are controlled or license-restricted. Data quality is addressed through provenance tracking, validation workflows, duplicate detection, and confidence scoring. Licensing, citation requirements, and embargo policies influence reuse.

Applications include kinetic modeling, process optimization, retrosynthesis planning, machine learning for reaction outcome prediction, and education. Challenges include irregular data quality, incomplete records, heterogeneous experimental conditions, intellectual property concerns, and the need for consensus on standards. As a concept, reaktiodatan represents the goal of a unified, machine-actionable reaction data ecosystem.