Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

  • Start Date/Time :
  • Location : HESI UVCB Committee, Webinar

The HESI UVCB Committee hosts a webinar presented by Dr. Antony Williams of the US Environmental Protection Agency.

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ABSTRACT: Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

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 industry. Instrument vendors including Agilent, Shimadzu and others, 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. 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. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.

SPEAKER BIO: Dr. Antony Williams

Antony Williams joined the Center for Computational Toxicology and Exposure in the Office of Research and Development at the US EPA in May 2015. He is a cheminformatician focused on the delivery of the center’s data to the scientific community. His interests include the aggregation and curation of chemical data, development of models to support physicochemical property prediction and development of software approaches to support non-targeted analysis. He has over two decades of experience in cheminformatics and chemical information management with a focus on internet-based projects to deliver free-access community-based chemistry websites. He was the founder of ChemSpider (providing access to data for >115 million chemical substances and with >100,000 users per day). He was the product owner for the EPA’s CompTox Chemicals Dashboard ( for 6 years and is now leading the development of ten proof-of-concept software applications including hazard profiling of chemicals and structure searching (publicly available at and an open spectral database and accompanying analytical methods database to support non-targeted analysis (not yet publicly available).

More information about Dr. Antony Williams is on ORCID and Wikipedia. Publications on Google Scholar.

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