人为化合物开放、高分辨率 EI+ 光谱库。
Open, High-Resolution EI+ Spectral Library of Anthropogenic Compounds.
机构信息
Faculty of Sports Studies, Masaryk University, Brno, Czechia.
RECETOX Centre, Masaryk University, Brno, Czechia.
出版信息
Front Public Health. 2021 Mar 9;9:622558. doi: 10.3389/fpubh.2021.622558. eCollection 2021.
Abstract
To address the lack of high-resolution electron ionisation mass spectral libraries (HR-[EI+]-MS) for environmental chemicals, a retention-indexed HR-[EI+]-MS library has been constructed following analysis of authentic compounds via GC-Orbitrap MS. The library is freely provided alongside a compound database of predicted physicochemical properties. Currently, the library contains over 350 compounds from 56 compound classes and includes a range of legacy and emerging contaminants. The RECETOX Exposome HR-[EI+]-MS library expands the number of freely available resources for use in full-scan chemical exposure studies and is available at: https://doi.org/10.5281/zenodo.4471217.
摘要
为了解决环境化学物质缺乏高分辨率电子电离质谱谱库（HR-[EI+]-MS）的问题，本研究通过 GC-Orbitrap MS 对真实化合物进行分析，构建了一个保留指数 HR-[EI+]-MS 谱库。该谱库与预测物理化学性质的化合物数据库一起免费提供。目前，该谱库包含 56 个化合物类别的 350 多种化合物，其中包括一系列传统和新兴污染物。RECETOX Exposome HR-[EI+]-MS 谱库扩展了可用于全扫描化学暴露研究的免费资源数量，可在以下网址获取：https://doi.org/10.5281/zenodo.4471217。
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