You are here:
AMOS: the EPA database of analytical methods and open mass spectral database supporting non-targeted analysis
Citation:
Janesch, G., E. Carr, V. Samano, J. McCord, J. Bangma, J. Sobus, AND A. Williams. AMOS: the EPA database of analytical methods and open mass spectral database supporting non-targeted analysis. ACS, San Francisco, CA, August 13 - 17, 2023. https://doi.org/10.23645/epacomptox.23961105
Impact/Purpose:
N/A
Description:
The field of non-targeted analysis (NTA) is rapidly advancing due to technology developments supporting high-resolution mass spectrometry. The EPA has been developing software tools to support NTA and a core aspect of this work has been the delivery of supporting cheminformatics tools. This includes structural databases, the development of “MS-Ready” structural forms and related substance mappings within the database, metadata ranking of candidates and utilizing in silico structural fragmentation to allow for searching of experimental spectra against predicted spectra. One key absence in the workflow is the searching of experimental spectra against an experimental database. The lack of comprehensive and reliable spectral databases poses a significant challenge for the identification of unknown compounds in complex matrices. In this presentation, we will discuss the importance of a spectral database for non-targeted analysis and its value in facilitating the identification of unknown compounds. We will discuss the assembly of a spectral database from public domain resources and our own laboratory data, and the integration of these data into our developing NTA workflow for prioritization of compounds based on their spectral similarities. This will ultimately enable efficient and effective identification of target compounds in complex mixtures. Additionally, we will explore the current challenges in developing and maintaining spectral databases and discuss potential strategies to overcome these challenges. Our results suggest that the development of a comprehensive and reliable spectral database is critical for the advancement of non-targeted analysis and the identification of unknown compounds in environmental, biological, and clinical matrices. We will present on the AMOS application (Analytical Method and Open Spectral database) is a web-based tool integrating both open spectral data and analytical methods.
URLs/Downloads:
DOI: AMOS: the EPA database of analytical methods and open mass spectral database supporting non-targeted analysis
PRESENTATION.PDF (PDF, NA pp, 2842.005 KB, about PDF)