SCALiR:一个网络应用程序,用于自动化基于质谱的代谢学数据的绝对量化
Stephanie L Bishop1, Luis F Ponce-Alvarez1, Soren Wacker1
1Department of Biological Sciences, University of Calgary, 2500 University Dr NW, Calgary, AB, Canada, T2N 1N4.
bioRxiv : the preprint server for biology
|August 30, 2023
概括
SCALiR是一个新的开源软件工具,自动计算从液态染色体质谱 (LC-MS) 数据的代谢物度. 这种工具可以实现快速,可复制和准确的定量代谢,克服手工处理的挑战.
科学领域:
- 代谢学 代谢学 代谢学
- 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:
- 量化液体染色学-质谱学 (LC-MS) 对于生物系统分析至关重要,但在手动的代谢物度确定方面面临挑战.
- 从标准曲线计算代谢物度的现有方法是劳动密集型的,缺乏自动化的开源解决方案.
- 准确的量化对于强大的代谢学研究至关重要,推动了对高效计算工具的需求.
研究的目的:
- 介绍一个新的基于Web的软件工具SCALiR.
- 为了自动计算从LC-MS数据中的代谢物度.
- 为量化代谢学提供开源解决方案.
主要方法:
- 开发了SCALiR (用于确定线性范围的标准曲线应用) 软件.
- 实现了一种算法,自动确定标准曲线方程并计算度.
- 使用77种代谢物的标准混合物验证了SCALiR.
主要成果:
- 在计算和预期代谢物度之间,SCALiR实现了良好的相关性 (R2 = 0.99).
- 在多个分析批次中证明了标准的可重复量化 (平均CV为0.091).
- 在约10秒内,SCALiR计算了超过75种化合物的度.
结论:
- SCALiR为自动化定量代谢学提供了一个简单,快速和开源的解决方案.
- 该工具通过简化复杂的数据分析,提高了代谢学研究的严谨性和可重复性.
- SCALiR赋予了代谢学界绝对代谢物量化的有效工具.
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