Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

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Abstract

Analytical methods can range from detailed regulatory documents to simpler summaries. Regulatory methods may include information on amenable analytes, supported matrices, required reagents, statistical performance, interlaboratory validation, and other specifics. Summaries typically provide a general overview of reagents, instrumentation, and often a short list of analytes. Analytical methods from U.S. government bodies, including the U.S. Environmental Protection Agency (USEPA), U.S. Geological Survey (USGS), U.S. Department of Agriculture (USDA), the Food and Drug Administration (FDA), and others, offer detailed procedural information. Instrument vendors such as Agilent, Shimadzu, Thermo Fisher Scientific, Sciex, and others also provide access to hundreds of application notes, which may be considered summary methods. This study has developed a cheminformatics-enabled database of methods in which chemicals are extracted from method documents, with identifiers (names and/or Chemical Abstracts Service registry numbers (CASRN)) mapped to chemical structures. The resulting database, containing approximately 7,000 methods, is searchable by identifier, chemical structure, and structural similarity, and is supplemented by approximately one million public domain spectra (LC/MS, GC/MS, NMR, and IR). The application supports searching of analytical methods and filtering based on analytes, functional usage, method sources, and other related metadata.

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