Curating and Visualizing the Analytical Methods and the Open Spectral Database's Chemical Functional Use Taxonomy

Area of Science:

• Environmental chemistry
• Chemical informatics
• Toxicology

Background:

• Existing chemical categorization methods lack standardization for functional use.
• Publicly available chemical data is vast but often unstructured.
• Need for a unified system to link chemical function to analytical methods and safety data.

Purpose of the Study:

• To develop a hierarchical Chemical Function Taxonomy (ChemFuncT).
• To enable annotation of chemical documents within the EPA's AMOS database.
• To support chemical exposure modeling and product safety assessments.

Main Methods:

• Programmatic aggregation of over 21,000 chemicals from four public sources.
• Harmonization of thousands of chemical categories into a hierarchical taxonomy.
• Development of an interactive visualization tool integrated into the AMOS web application.

Main Results:

• Creation of ChemFuncT with approximately 300 classifications.
• Successful integration into the EPA's AMOS database and web application.
• Facilitation of identification for analytical methods and chemical fact sheets based on functional use.

Conclusions:

• ChemFuncT provides a structured approach to classifying chemical functional uses.
• The taxonomy enhances discoverability of analytical methods and chemical information.
• ChemFuncT is a valuable resource for environmental science, toxicology, and chemical safety evaluations.