EMBL-MCF 2.0:一种利用低吸附 HILIC 色谱进行高可信度靶向和非靶向代谢组学研究的 LC-MS/MS 方法和相应文库。

IF 3.5 3区 医学 Q2 ENDOCRINOLOGY & METABOLISM
Svitlana Dekina, Theodore Alexandrov, Bernhard Drotleff
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引用次数: 0

摘要

导言:过去二十年来,基于液相色谱-质谱联用技术(LC-MS)的代谢组学取得了长足的发展,在各个科学学科中发挥了至关重要的作用。然而,尽管取得了这些进展,代谢物鉴定(MetID)仍然是一项重大挑战。为解决这一问题,制定了严格的 MetID 要求,强调必须使用多种标准将实验数据与真实的参考标准进行比对。建立可靠的方法和相应的文库对于增强人们对 MetID 的信心和推动代谢组学的进一步发展至关重要:EMBL-MCF 2.0 LC-MS/MS 方法和公共文库旨在促进靶向和非靶向代谢组学的研究,重点关注内源性极性代谢物。通过将光谱数据与从真实标准品和低吸附色谱中获得的可靠保留时间相结合,实现了高置信度的 MetID,并可供代谢组学界使用:方法:文库建立在亲水相互作用液相色谱法(HILIC)和最先进的低吸附液相色谱法硬件基础上。高分辨率串联质谱和手动优化的多反应监测(MRM)跃迁分别在 Orbitrap Exploris 240 和 QTRAP 6500+ 上获得:结果:采用生物兼容的 HILIC 技术促进了异构代谢物的分离,并显著提高了选择性和灵敏度。由此产生的化合物库包括 250 多种生物相关代谢物。该方法已成功应用于多种生物基质的研究,其中小鼠血浆样本的研究结果堪称典范:我们的工作促成了 EMBL-MCF 2.0 库的开发,这是一个用于灵敏代谢组学分析和高置信度 MetID 的强大资源。在 CC-BY 4.0 许可下,该库以通用 .msp 文件格式免费提供:mona.fiehnlab.ucdavis.edu https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(tags.text:%27EMBL-MCF_2.0_HRMS_Library%27) , EMBL-MCF 2.0 HRMS https://www.embl.org/groups/metabolomics/instrumentation-and-software/#MCF-library 。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
EMBL-MCF 2.0: an LC-MS/MS method and corresponding library for high-confidence targeted and untargeted metabolomics using low-adsorption HILIC chromatography.

Introduction: Over the past two decades, liquid chromatography-mass spectrometry (LC-MS)-based metabolomics has experienced significant growth, playing a crucial role in various scientific disciplines. However, despite these advance-ments, metabolite identification (MetID) remains a significant challenge. To address this, stringent MetID requirements were established, emphasizing the necessity of aligning experimental data with authentic reference standards using multiple criteria. Establishing dependable methods and corresponding libraries is crucial for instilling confidence in MetID and driving further progress in metabolomics.

Objective: The EMBL-MCF 2.0 LC-MS/MS method and public library was designed to facilitate both targeted and untargeted metabolomics with exclusive focus on endogenous, polar metabolites, which are known to be challenging to analyze due to their hydrophilic nature. By accompanying spectral data with robust retention times obtained from authentic standards and low-adsorption chromatography, high confidence MetID is achieved and accessible to the metabolomics community.

Methods: The library is built on hydrophilic interaction liquid chromatography (HILIC) and state-of-the-art low adsorption LC hardware. Both high-resolution tandem mass spectra and manually optimized multiple reaction monitoring (MRM) transitions were acquired on an Orbitrap Exploris 240 and a QTRAP 6500+, respectively.

Results: Implementation of biocompatible HILIC has facilitated the separation of isomeric metabolites with significant enhancements in both selectivity and sensitivity. The resulting library comprises a diverse collection of more than 250 biologically relevant metabolites. The methodology was successfully applied to investigate a variety of biological matrices, with exemplary findings showcased using murine plasma samples.

Conclusions: Our work has resulted in the development of the EMBL-MCF 2.0 library, a powerful resource for sensitive metabolomics analyses and high-confidence MetID. The library is freely accessible and available in the universal .msp file format under the CC-BY 4.0 license: mona.fiehnlab.ucdavis.edu https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(tags.text:%27EMBL-MCF_2.0_HRMS_Library%27) , EMBL-MCF 2.0 HRMS https://www.embl.org/groups/metabolomics/instrumentation-and-software/#MCF-library .

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来源期刊
Metabolomics
Metabolomics 医学-内分泌学与代谢
CiteScore
6.60
自引率
2.80%
发文量
84
审稿时长
2 months
期刊介绍: Metabolomics publishes current research regarding the development of technology platforms for metabolomics. This includes, but is not limited to: metabolomic applications within man, including pre-clinical and clinical pharmacometabolomics for precision medicine metabolic profiling and fingerprinting metabolite target analysis metabolomic applications within animals, plants and microbes transcriptomics and proteomics in systems biology Metabolomics is an indispensable platform for researchers using new post-genomics approaches, to discover networks and interactions between metabolites, pharmaceuticals, SNPs, proteins and more. Its articles go beyond the genome and metabolome, by including original clinical study material together with big data from new emerging technologies.
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