Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

This was a joint presentation given at the NEIC Environmental Technical Summit in May 2024 about the EPA's Analytical Methods and Open Spectra (AMOS) database. It presents challenges faced in the creation of AMOS including the harmonization of chemical identifiers from a vast number of sources, and the process of manually annotating and extracting the chemistry from analytical method documents. There is a brief overview of some of the features in AMOS such as the general search for methods and fact sheets, batch searching by DTXSID, and spectrum searching, to name a few. In addition, some preliminary work on the EPA's Chemical Function Taxonomy (ChemFuncT) is discussed.