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扫描:一个可疑选工具,用于快速预注释人类LC-HRMS基化学暴露体

Jade Chaker¹, Erwann Gilles¹, Christine Monfort¹

¹Univ Rennes, Inserm, EHESP, Irset (Institut de recherche en santé, environnement et travail) - UMR_S 1085, F-35000 Rennes, France.

Environmental science & technology

|November 15, 2023

概括

鉴定人类化学暴露基的特征对健康至关重要. 一个名为Scannotation的新工具快速预注释高分辨率质谱数据,识别人体样本中的各种环境化合物.

科学领域:

环境健康科学环境健康科学
分析化学分析化学
计算生物学计算生物学

背景情况:

了解人类的化学暴露对评估污染环境对健康的影响至关重要.
高分辨率质谱 (HRMS) 提供了全面的化学分析,但面临着注释挑战,特别是对于低丰度化合物.

研究的目的:

引入Scannotation,这是一个用于快速预注释HRMS数据的自动化工具.
改进人类化学暴露组的大规模表征.

主要方法:

开发了Scannotation,这是一款结合MS1预测器 (m/z,保留时间,同位素模式,中性损失) 的用户友好软件,用于疑似选.
应用Scannotation和MS-DIAL4以注释75名青少年血清样本中的HRMS数据.
使用MS2数据进行高可靠性注释确认.

主要成果:

扫描能够高可靠性地对89种不同的环境化合物进行注释.
鉴定了62%的注释化合物是新兴分子,存在有限的毒理学数据.
证明了Scannotation与MS-DIAL4的互补性,以实现高效的曝光学数据分析.

结论:

扫描显著提高了大规模HRMS曝光学数据的快速预注释.
该工具有助于识别人类群体中新出现的环境化学物质.
这种方法对于在化学污染环境中推进人类健康风险评估至关重要.

关键词:

化学暴露物质化学暴露物质化合物识别化合物识别高分辨率质谱测量高分辨率质谱没有针对性的分析.获得得分的得分.嫌疑人选软件可疑人选软件

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Genome Annotation and Assembly

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The genome refers to all of the genetic material in an organism. It can range from a few million base pairs in microbial cells to several billion base pairs in many eukaryotic organisms. Genome assembly refers to the process of taking the DNA sequencing data and putting it all back together in a correct order to create a close representation of the original genome. This is followed by the identification of functional elements on the newly assembled genome, a process called genome annotation.