使用基于MS1的前体离子量化和SiMD辅助的识别,LC-QTOF-MSE增强了人类尿液代谢物分析
Alongkorn Kurilung1,2,3, Suphitcha Limjiasahapong1,2, Kwanjeera Wanichthanarak1,2,4
1Siriraj Center of Research Excellence in Metabolomics and Systems Biology (SiCORE-MSB), Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok, Thailand.
Computational and structural biotechnology journal
|July 24, 2025
概括
一种新的液体染色学-四极-飞行时间质谱法 (LC-QTOF-MS) 采用数据独立采集,为临床代谢学提供了可靠的量化和代谢物分析. 该方法得到了Siriraj Metabolomics数据仓库 (SiMD) 的增强,提高了代谢物识别的可靠性.
科学领域:
- 分析化学 分析化学
- 生物化学 生物化学
- 临床化学 临床化学
背景情况:
- 代谢学研究需要强大的分析方法来准确量化和识别代谢物.
- 液体染色学-四极飞行时间质谱与数据独立获取 (LC-QTOF-MS E) 提供了全面的代谢分析的潜力.
- 提高代谢物识别信心对于可靠的代谢学数据至关重要.
研究的目的:
- 开发和验证一个LC-QTOF-MS E方法,用于目标定量,后目标查和非目标代谢物分析.
- 整合一个内部的代谢物参考库 (SiMD),以改善代谢物识别.
- 证明该方法在分析尿路代谢物和识别性别特异性差异方面的实用性.
主要方法:
- 开发和验证液态染色学四极飞行时间质谱法与数据独立获取 (LC-QTOF-MS E) 的方法.
- 利用基于MS 1的前体离子量化进行有针对性的分析.
- 整合了Siriraj代谢学数据仓库 (SiMD),包含174个代谢物标准,用于增强识别.
- 分析了来自100名健康个体的尿样,以量化氨基酸和有机酸.
主要成果:
- 该LC-QTOF-MS E方法表现出极好的线性 (R 2 > 0.99),准确性 (84% - 131%) 和精度 (1% - 17% RSD).
- 尿液中11种氨基和有机酸的量化显示,女性的L-氨酸,L-histidine,L-tryptophan和*trans*-ferulic acid水平显著更高 (P <0.05).
- 针对性查后在1级发现了29种代谢物,而非针对性分析发现了7种与性别变异相关的额外代谢物.
结论:
- 开发的LC-QTOF-MS E方法与SiMD库集成,为代谢学提供了一个全面而强大的工作流.
- 该方法使得可靠的目标量化,并提高了对代谢物识别的信心,适合临床应用.
- 该工作流减少了样本和仪器需求,使其对临床代谢学研究有效.
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