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

IF 3.8 2区 化学 Q1 BIOCHEMICAL RESEARCH METHODS
Emil Egede Frøkjær, Martin Hansen
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引用次数: 0

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 .

大规模生成基于硅的光谱库,以注释非目标分析中的暗化学空间特征。
在这项研究中,我们开发并展示了一个开放获取的lc -电喷雾- hrms /MS硅碎片光谱库,该库基于包含120,514种化学物质的NORMAN可疑清单交换,可用于3级注释,以支持在环境,暴露,食品安全和法医调查中检测到的暗分子特征的阐释。利用这些正向生成的硅光谱库,通过回顾性非靶向筛选分析,首次在地下水中发现了以前未在非靶向工作流程中报道的几种污染物。其中包括外源药物,如六氟丙酮、六嗪酮代谢物A、B和C,以及三氟呋喃、氟唑磷丁基、三丙酸酯和丙环唑的转化产物。生成的硅光谱库可在https://doi.org/10.5281/zenodo.14854025免费获得。
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来源期刊
CiteScore
8.00
自引率
4.70%
发文量
638
审稿时长
2.1 months
期刊介绍: Analytical and Bioanalytical Chemistry’s mission is the rapid publication of excellent and high-impact research articles on fundamental and applied topics of analytical and bioanalytical measurement science. Its scope is broad, and ranges from novel measurement platforms and their characterization to multidisciplinary approaches that effectively address important scientific problems. The Editors encourage submissions presenting innovative analytical research in concept, instrumentation, methods, and/or applications, including: mass spectrometry, spectroscopy, and electroanalysis; advanced separations; analytical strategies in “-omics” and imaging, bioanalysis, and sampling; miniaturized devices, medical diagnostics, sensors; analytical characterization of nano- and biomaterials; chemometrics and advanced data analysis.
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