rtmsEcho:一个开源的R包,用于对声弹射质谱数据的自动分析
Mary Ashley Rimmer1, Nathaniel Twarog2, Tharindu A Ranathunge1,3
1Analytical Technologies Center, Department of Chemical Biology and Therapeutics, St. Jude Children's Research Hospital, Memphis ,Tennessee 38105, United States.
一个新的R包,rtmsEcho,克服了声喷射质谱 (AEMS) 的软件限制,以实现更快,更可重复的高通量生物分析. 该工具自动化了复杂的质谱工作流程的关键数据处理任务.
科学领域:
- 生物技术和分析化学
- 计算生物学和生物信息学
背景情况:
- 质谱 (MS) 对于敏感的定量生物分析至关重要.
- 传统的LC-MS为大规模研究提供了稳健性但有限的吞吐量.
- 声波喷射质谱 (AEMS) 通过消除色谱学来提高吞吐量.
研究的目的:
- 为了解决AEMS数据处理中的软件限制.
- 开发一个开源的R包,用于自动化AEMS数据分析.
- 提高高通量MS应用程序的效率和可重复性.
主要方法:
- 开发了rtmsEcho,这是一个开源的R包,扩展了rtms框架.
- 启用直接访问AEMS数据以进行可定制处理.
- 针对MRM和全扫描数据的自动射击到峰值关联和光谱分析.
主要成果:
- rtmsEcho提供强大的自动化处理,用于峰值检测,集成和多式联络数据分析.
- 方便多重反应监测 (MRM) 和全扫描采集的可定制处理.
- 简化了AEMS工作流程的数据提取和量化.
结论:
- rtmsEcho弥合了AEMS数据分析中的关键差距,提高了效率和可重复性.
- 使研究人员能够充分利用下一代质谱仪的速度和精度.
- 支持药物发现,质量控制和临床诊断中的高通量应用.
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