Use of Ontologies in Chemical Kinetic Database CHEMCONNECT

Edward Blurock

Abstract

CHEMCONNECT is an ontology cloud-based repository of experimental, theoretical and computational data for the experimental sciences domain that support the FAIR data principle, namely that data is findable, accessible, interoperable and re-usable. The design also promotes the good scientific practices of accountability, traceability and reproducibility. The key to meeting these design goals is the use of ontologies. The primary goals of using ontologies include not only capturing a domain specific knowledge base (with support of domain experts), but also to create a data/ontology driven software system for the data objects, data entry, the database and the graphical interface. The impetus within (combustion research) domain, which is the initial focus of CHEMCONNECT, of the knowledge base is formation and documentation of standard data reporting practices. The ontology is a software technical implementation of practices within the community. Storing and querying of specific instantiations of object data is done using a NOSQL database (Google datastore). This initial design of CHEMCONNECT is modelled for the chemical kinetics and combustion domain. Within this domain, the ontology defines templates of typical experimental devices producing data, algorithms and protocols manipulating data and the data forms that are encountered in this pipeline. These templates are then instantiated, with the aid of ontology driven cloud-based interface, to specific objects within the database. The knowledge base is key to uniting data input in various forms (including diverse labelling) to a common base for ease of search and comparison. The structure is not limited to this domain and will be expanded in future collaborative work. CHEMCONNECT is currently implemented with the Google App Engine at http:www.connectedsmartdata.info.

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