Using cheminformatics approaches to develop a structure searchable database of analytical methods

Abstract: Analytical methods can vary in nature from detailed regulatory methods to more summary in nature. Regulatory method documents can include details of analytes which can be studied, supported matrices, reagents, methodological details, statistical performance, interlaboratory validation and other details. Summary methods provide a general overview of reagents, instrumentation and commonly a short list of analytes. Regulatory bodies including the US Environmental Protection Agency (US-EPA), US Geological Survey (USGS), US Department of Agriculture (USDA) and others provide detailed analytical methods and collections of summary methods from the agrochemical industry, such as the US-EPA Environmental Chemistry Methods (https://www.epa.gov/pesticide-analytical-methods/environmental-chemistry-methods-ecm). Instrument vendors also provide access to many hundreds of application notes which can be considered as summary methods. We have developed a cheminformatically enabled database of methods whereby chemicals have been extracted from the methods, with the identifiers (names and/or chemical abstracts registry numbers) mapped to chemical structures. The resulting database of almost 3000 methods can be searched by chemical name, CASRN, structure and similarity of chemical structure (see Figure 1). The resulting database has been integrated into a web-based application and includes integration to public domain mass spectral data and filtering of the methods based on analyte, chemical class, method source and other related metadata (see Figure 2). This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.