通过 Khipu-web 对稳定同位素追踪非靶向代谢组学中的代谢物进行注释。

IF 3.1 2区 化学 Q2 BIOCHEMICAL RESEARCH METHODS
Joshua M Mitchell, Yuanye Chi, Shujian Zheng, Maheshwor Thapa, Eric Wang, Shuzhao Li
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引用次数: 0

摘要

稳定同位素追踪技术是了解生物系统代谢线路、确定相关途径的代谢通量以及检测新型代谢物和途径的关键技术。尽管这项技术具有潜在的洞察力,但其应用仍局限于少数目标分子和途径。因为以前的软件工具通常需要化学公式才能找到相关特征,而且数据非常复杂,特别是在非靶向代谢组学中,以及下游反应和代谢物特征不明确的情况下。我们在此报告 Khipu 第 2 版及其新的用户友好型网络应用程序。它增加了新的功能,以加强对稳定同位素示踪数据的分析,包括评估标记样本中峰值富集的指标、促进强度模式稳健检测的评分方法以及综合自然丰度校正。我们证明了这种方法可应用于非靶向代谢组学,系统地提取同位素标记的化合物并注释未识别的代谢物。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Annotation of Metabolites in Stable Isotope Tracing Untargeted Metabolomics via Khipu-web.

Stable isotope tracing is a crucial technique for understanding the metabolic wiring of biological systems, determining metabolic flux through pathways of interest, and detecting novel metabolites and pathways. Despite the potential insights provided by this technique, its application remains limited to a small number of targeted molecules and pathways. Because previous software tools usually require chemical formulas to find relevant features, and the data are highly complex, especially in untargeted metabolomics and when the downstream reactions and metabolites are poorly characterized. We report here Khipu version 2 and its new user-friendly web application. New functions are added to enhance analyzing stable isotope tracing data including metrics that evaluate peak enrichment in labeled samples, scoring methods to facilitate robust detection of intensity patterns and integrated natural abundance correction. We demonstrate that this approach can be applied to untargeted metabolomics to systematically extract isotope-labeled compounds and annotate the unidentified metabolites.

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来源期刊
CiteScore
5.50
自引率
9.40%
发文量
257
审稿时长
1 months
期刊介绍: The Journal of the American Society for Mass Spectrometry presents research papers covering all aspects of mass spectrometry, incorporating coverage of fields of scientific inquiry in which mass spectrometry can play a role. Comprehensive in scope, the journal publishes papers on both fundamentals and applications of mass spectrometry. Fundamental subjects include instrumentation principles, design, and demonstration, structures and chemical properties of gas-phase ions, studies of thermodynamic properties, ion spectroscopy, chemical kinetics, mechanisms of ionization, theories of ion fragmentation, cluster ions, and potential energy surfaces. In addition to full papers, the journal offers Communications, Application Notes, and Accounts and Perspectives
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