Chemical database searching is a key component of the identification of “known-unknowns” using high-resolution mass spectrometry (HRMS), especially the availability of metadata for the ranking of candidate hits returned from either mass or formula searches. The form of a chemical structure observed spectroscopically does not always match the form(s) stored in a database. For example, the database may host chemical substances in their salt form, or as complex mixtures, whereas mass spectrometry will detect the neutral form, or only one component of the mixture. The US Environmental Protection Agency (EPA) has adopted the approach of standardizing chemical structures into “MS-Ready” forms to link structures observed via mass spectrometry to all related form(s) within our chemical registration database and providing access to these data via the CompTox Chemicals Dashboard. The adoption of MS-Ready structures is now a staple of our structure identification workflows, especially for non-targeted analysis.<br/><br/>However, examination of the MS-Ready structures generated from our initially developed workflows indicated that we required more control of the structure standardization transformations in order to allow us to further test and optimize the associated rules. This necessitated the development of a web-based tool for us to optimize the rules set. This presentation will provide an overview of the MS-Ready structures approach, its value to our non-targeted analysis mass spectrometry workflows, and the web-based tool that has been developed to assist in processing, review and optimization of the standardization rules.

Structure standardization approaches for mass spectrometry data integration

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ACS Fall 2022

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