LEVERAGING COMPUTATIONAL AND SEMANTIC TECHNOLOGIES IN UNDERSTANDING PREBIOTIC CHEMISTRY (Invited Presentation)

Informatics has become an indispensable part of the geosciences workflow, proving its impact and significance through successful applications in GIS, Geodesy, environmental modelling, etc. In the past decade, geoinformatics has incorporated data science fundamentals and artificial intelligence techniques, leveraging a full spectrum of computer science technologies to advance geoscience research. For example, informatics approaches have recently been applied to synthesizing experimental results for targeted reactions like abiotic CO₂ reduction during serpentinization [1,2]. Expanding on this effort, we have begun to explore the use of informatics in understanding decades of prebiotic chemistry experiments. Searching for life’s origins, prebiotic chemistry uses both experimental and modelling approaches to understand how life’s essential molecules emerged abiotically from chemical precursors. Of particular interest is how the environmental conditions of the early Earth, as represented by experimental parameters, can influence prebiotic reaction pathways. The goal is an evolving, searchable database, powered by a custom user interface to optimize data ingestion, which can be used to detect trends in experimental outcomes and identify potential targets of unexplored environmental/experimental parameter space.

Being a multidisciplinary field, applying semantics streamlines the intersection of different domain workflows. Specifically, we designed workflows to optimize the extraction of experimental conditions and an ontology describing an array of experimental designs. Consolidating the data in a normalized form aids in studying the range of experimental, and thus environmental parameters. Using semantic technologies to define the experimental constructs results in a database that is suitable for machine readability and research from the domain and data science perspectives. Consideration is also given to data availability and data management, the impacts of domain knowledge, and data completeness to inform and shape scientific workflows. We envision that the database and ontology will become a resource for researchers to accelerate progress in experimental prebiotic chemistry.

[1] doi.org/10.1002/gdj3.105

[2] doi.org/10.3389/feart.2020.00209