SCALiR:一个网络应用程序,用于自动化对基于质谱的新陈代谢数据的绝对量化
Luis F Ponce1, Stephanie L Bishop1, Soren Wacker1
1Alberta Centre for Advanced Diagnostics, Department of Biological Sciences, University of Calgary, 2500 University Dr NW, Calgary, AB T2N 1N4, Canada.
Analytical chemistry
|April 20, 2024
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法 (LC-MS) 数据中代谢物度的计算. 该工具通过将LC-MS信号转化为绝对量的定量数据,使得快速和可重复的定量代谢学成为可能.
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) 代谢学对于研究生物系统至关重要.
- 从标准曲线中手动计算代谢物度是劳动密集型的,限制了广泛采用.
- 开源软件的有限可用性,用于自动化度计算.
研究的目的:
- 介绍SCALiR,这是一个新的基于Web的软件工具,用于自动化代谢物度计算.
- 为定量代谢学工作流提供快速,可复制和开源的解决方案.
主要方法:
- 开发了基于Web的软件SCALiR,该软件使用算法来确定标准曲线最适合的直线.
- 使用已知度的标准混合物来生成校准曲线.
- 使用77种代谢物混合物验证了SCALiR,并在10个分析批次中评估了可重复性.
主要成果:
- SCALiR显示了计算和预期代谢物度之间的高相关性 (R2 = 0.99).
- 可重现的度计算,中等标准的平均变化系数为0.091.
- 在大约10秒内计算超过75种化合物的度,支持工作流程自动化.
结论:
- SCALiR有效地自动化了LC-MS信号的转化为绝对定量代谢数据.
- 该软件有助于进行严格且可重复的定量代谢学研究.
- SCALiR提供了一种用户友好,高效和确定性的代谢物量化解决方案.
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