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强度依赖的质量搜索以改善化学同位素标记LC-QTOF-MS的化学同位素数据库匹配

Yunong Li¹, Hao Li¹, Taibo Luo²

¹Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada.

Analytica chimica acta

|June 24, 2023

概括

通过强度依赖质量搜索 (IDMS) 方法,在液态染色体质谱学 (LC-MS) 中精确的代谢物识别得到了改进. 这种方法使得低强度峰值的质量精度降低,提高了用于代谢组分析的数据库匹配.

科学领域:

分析化学分析化学
代谢学代谢学代谢学
质谱测量质量谱测量

背景情况:

液体染色学-质谱学 (LC-MS) 是代谢组分析的一个关键技术.
准确的代谢物鉴定至关重要,但由于质量测量变化,具有挑战性.
四极飞行时间 (QTOF) 质谱的质量精度可以依赖强度.

研究的目的:

开发一种方法来量化LC-QTOF-MS中峰值强度和质量误差之间的关系.
实施强度依赖大规模搜索 (IDMS) 战略,以改善代谢物识别.
评估IDMS在代谢组分析中的性能.

主要方法:

开发了一种方法,在LC-MS数据采集过程中使用格式校准器来确定强度依赖的质量误差.
使用曲线拟合来建模峰值强度与测量质量误差之间的关系.
在代谢物数据库搜索中应用了IDMS方法.

主要成果:

在LC-QTOF-MS中,质量准确性通常随着峰值强度的下降而下降,而不依赖于1000以下的m/z值.
在dansyl标记标准和人类尿液样本的分析中,IDMS方法证明了更好的代谢物匹配.
该IDMS方法已经集成到MCID数据库 (www.mycompoundid.org).

结论:

强度依赖的大规模搜索是提高LC-MS中的代谢物识别精度的有价值策略.
开发的方法提供了一种简单方便的方法来纠正与强度相关的质量错误.
将IDMS集成到MCID数据库中有助于在代谢学研究中的更广泛应用.

关键词:

化学衍生物化化学衍生物化数据库搜索搜索数据库搜索质谱测量质量谱测量代谢物鉴定代谢物鉴定代谢学代谢学代谢学这是QTOF的QTOF.

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