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COLMAR1d2d: 1D与2DNMR的协同组合,用于复杂混合物中代谢物的增强高通量识别和量化

R Cabrera Allpas¹, D-W Li¹, M Choo¹

¹Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States.

Analytical chemistry

|May 1, 2025

概括

这项研究引入了COLMAR1d2d,这是一种结合1D和2DNMR光谱的新方法,用于更准确的代谢分析. 它克服了光谱转移的挑战,改善了复杂混合物中的代谢物识别和量化.

科学领域:

* 代谢学代谢学
* 核磁共振 (NMR) 光谱学
*生物分析化学 *生物分析化学

背景情况:

* 1D质子 (¹H) NMR代谢学面临的挑战是由于环境变化而导致复杂混合物的共振转移.
*这些转移阻碍了自动光谱解卷和代谢物量化,特别是在拥挤的光谱区域.
* 2D NMR提供了稳定性,但需要显著更多的光谱仪时间,这对大规模研究构成了瓶.

研究的目的:

* 开发一种混合方法 (COLMAR1d2d),利用1D和2DNMR数据进行增强的代谢分析.
* 为了解决1DNMR光谱转移的局限性和2DNMR的时间需求.
* 提高复杂生物样本中代谢物识别和量化准确度和范围.

主要方法:

*使用从样本子集中选择的2D¹H-¹³C HSQC和H-¹H TOCSY NMR光谱.
* 应用基于2DNMR的平台 COLMARm 来确定样本特定条件下的代谢物组成和精确的峰值位置.
*更新了一种光谱数据库,用于使用 COLMAR1d 平台对更大的 1D H NMR 光谱队列进行自动分析.

主要成果:

*表明,1D和选定的2DNMR光谱的协同组合显著增加了可识别代谢物的数量,而不是单独的1DNMR.
* 在复杂样本中对代谢物分析的定量准确性得到改善.
*成功应用于分析小鼠尿液和*Pseudomonas aeruginosa*生物膜样本.

结论:

* COLMAR1d2d通过整合2D NMR数据,有效地克服了1D NMR代谢学中的光谱转移的挑战.
*这种混合方法为分析复杂混合物提供了更强大,更全面,更节省时间的方法.
* 提高了代谢学研究中的识别和量化能力,为更大的队列分析铺平了道路.

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