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Abstract <p>In this study, we develop and present an open-access LC-electrospray-HRMS/MS forward <i>in silico</i> fragmentation spectral library, based on the NORMAN Suspect List Exchange containing 120,514 chemicals, that can be used for level 3 annotations to support elucidation of the dark molecular features detected in environmental, exposomic, food safety, and forensic investigations. Using these forward generated <i>in silico</i> spectral libraries, several pollutants previously unreported in non-targeted workflows were discovered in groundwater for the first time through retrospective non-targeted screening analysis. Among these are xenobiotics such as hexafluoroacetone, hexazinone metabolites A, B, and C, and transformation products of triflusulfuron, fluazifop-butyl, triallate, and propiconazole. The generated <i>in silico</i> spectral libraries are freely available at <a href="https://doi.org/10.5281/zenodo.14854025">https://doi.org/10.5281/zenodo.14854025</a>.</p> Graphical abstract <p></p>

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Large-scale generation of in silico based spectral libraries to annotate dark chemical space features in non-target analysis

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年9月2日

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  • Emil Egede Frøkjær,
  • Martin Hansen

摘要

Abstract

In this study, we develop and present an open-access LC-electrospray-HRMS/MS forward in silico fragmentation spectral library, based on the NORMAN Suspect List Exchange containing 120,514 chemicals, that can be used for level 3 annotations to support elucidation of the dark molecular features detected in environmental, exposomic, food safety, and forensic investigations. Using these forward generated in silico spectral libraries, several pollutants previously unreported in non-targeted workflows were discovered in groundwater for the first time through retrospective non-targeted screening analysis. Among these are xenobiotics such as hexafluoroacetone, hexazinone metabolites A, B, and C, and transformation products of triflusulfuron, fluazifop-butyl, triallate, and propiconazole. The generated in silico spectral libraries are freely available at https://doi.org/10.5281/zenodo.14854025.

Graphical abstract