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MRMQuant:用于大规模向代谢学分析的自动MRM数据量化.

Ke-Shiuan Lynn1, Hsiang-Yu Tang2, Chi-Jen Lo2

  • 1Department of Mathematics, Fu Jen Catholic University, New Taipei City 24205, Taiwan.

Analytical chemistry
|August 11, 2024
PubMed
概括

MRMQuant是一个新的自动化工具,用于从多重反应监测 (MRM) 数据中准确量化代谢物. 它简化了针对性代谢学的数据分析,并为高通量研究提供了用户友好的功能.

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科学领域:

  • 生物化学 生物化学
  • 分析化学 分析化学
  • 生物信息学是一种生物信息学.

背景情况:

  • 目标代谢学依赖于准确的代谢物量化.
  • 多重反应监测 (MRM) 是这种量化的一个关键技术.
  • 现有的方法可能是劳动密集型,容易出现错误.

研究的目的:

  • 为准确量化MRM数据开发一个自动化,用户友好的工具.
  • 提高目标代谢分析的效率和可靠性.
  • 提供数据检查和纠正功能,用户干预最小.

主要方法:

  • 开发了一个名为MRMQuant的自动化软件工具.
  • 实现动态信号平滑和自动解卷的coeluted峰的实施.
  • 使用标准曲线和/或内部标准整合绝对量化.
  • 包括可视化检查,校正,多样本校正和批量效应校正.

主要成果:

  • MRMQuant从高通量LC-MS/MS MRM数据提供了准确的代谢物量化.
  • 该工具自动化了复杂的数据处理步骤,减少了人类干预.
  • 数据纠正和批量效应调整的功能提高了数据可靠性.

结论:

  • "MRMQuant"是准确和高效的向代谢量测量的有效工具.
  • 该软件在高通量代谢学研究中提供了可靠的数据分析.
  • 对于该领域的研究人员来说,MRMQuant提供了一个用户友好的解决方案.