Figure 2.

Community landscape toward better data representation and exchange in chemical digitalization. The focus of each category: (a) Molecule: chemical structure, physicochemical properties, and spectral information on a given species; (b) Reaction: chemical reaction scheme, conditions, description of procedures, and statistic summary of the reaction outcome; (c) Analytical data and method: analytical data collected and the methods applied within the experimentation (this is distinct from the spectral information on a given species as this focuses on the data collection process); (d) Procedure and hardware: the operational procedure in an experiment in the format that can be directly executed by hardware; (e) Holistic data capture and exchange: the initiatives to capture all the experimental information generated within the experiment and the exchange of data between different hardware/software. For those on the fence between two categories, we meant they cover both areas. Chemical Markup Language (CML) was labeled as both semantic and non-semantic since it preserves hard-coded and rule-based semantics but not ontologies following semantic web standards.²⁵ Basic Formal Ontology (BFO) is an upper-level ontology as the basis of other ontologies, and it does not capture any domain-specific information.