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[使用N-乙甘氨酸保留指数系统对代谢物染色学峰值的调整方法]

Jun-di Hao¹, Yao-Yu Chen¹, Yan-Zhen Wang¹

¹College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China.

Se pu = Chinese journal of chromatography

|February 20, 2024

概括

本研究引入了一种基于保留指数 (RI) 的方法,以纠正非目标代谢学中的保留时间 (RT) 转移. 这种方法显著提高了多批次液态染色学-质谱学 (LC-MS) 分析中的峰值对齐精度.

科学领域:

代谢学代谢学代谢学
分析化学分析化学
生物化学生物化学

背景情况:

非定位代谢学依赖于多个液态染色体质谱学 (LC-MS) 批次的精确峰值对齐,以实现可靠的数据集成.
由于染色学条件的变化而导致的保留时间 (RT) 变化阻碍了精确的峰值对齐和数据可比性.
现有的方法很难有效地纠正这些RT转移,影响了代谢学研究的整体可靠性.

研究的目的:

开发和验证一种基于保留指数 (RI) 的新型染色体峰值转移校正 (CPSC) 策略.
为了解决和减轻在新陈代谢学中的多批次LC-MS分析中的保留时间转移.
提高峰值对齐的准确性和精度,以改善代谢物数据的整合.

主要方法:

合成N-甘氨酸同类物 (C2-C23) 作为校准剂,以建立液态染色学保留指数 (LC RI) 系统.
实施RI系统,以纠正由流速变化,梯度化,仪表系统和柱所引起的RT转移.
应用纠正的RT数据与联合调整器算法进行强大的峰值对齐.

主要成果:

已建立的LCRI系统有效地在各种实验条件下纠正了RT转移.
基于RI的CPSC策略显著提高了长期数据集 (157天) 的峰值对齐精度,从15.5%提高到80.9%.
在多批次LC-MS分析中,在峰值对齐精度方面取得了显著的改进.

结论:

基于RI的CPSC策略为纠正RT转移在非目标代谢学中提供了强大的解决方案.
这种方法大大提高了在多批LC-MS数据中峰值对齐的准确性和可靠性.
开发的战略对于推进复杂的代谢学研究中的数据可比性和整合性至关重要.

关键词:

液态染色学-质谱学 (LC-MS) 的应用.峰值对齐的对齐方式保持指数 (RI) 是一个保持指数.保持时间转移的时间转移.

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