Structural elucidation of low abundant metabolites in complex sample matrices
Structural elucidation of low abundant metabolites in complex sample matrices
复制标题
复杂样品基质中低丰度代谢物的结构解析
作者：
J. J. Hooft;R. D. Vos;L. Ridder;J. Vervoort;R. Bino
代谢物的鉴定是生物学研究中的一个主要挑战，原则上依赖于质谱（MS）和核磁共振（NMR）方法。核磁共振和质谱系统的灵敏度和稳定性的提高使得复杂生物样品的反复制成为可能。代谢数据库可以在鉴定过程中提供帮助。尽管如此，目前仍然缺乏包含高质量光谱的足够的光谱数据库，但在不久的将来，该领域的新发展将有助于（半）自动化识别过程。在这里，我们讨论了复杂样品基质中存在的低丰度代谢物结构解析的新进展。我们描述了最近开发的高分辨率MS多级碎片（MSn）和高分辨率液相色谱(1D)-质子(1H)-NMR耦合固相萃取（LC-SPE）纯化代谢物的组合如何避免了分离大量感兴趣的化合物以阐明其结构的需要。LC-MS-SPE-NMR硬件配置与高质量数据库相结合，即使在粗提取物中亚微克水平的化合物，也可以促进代谢物的完整结构阐明。然而，仍然需要取得进展，以最佳地利用综合质谱和核磁共振方法的力量。特别是，MSn和NMR谱数据库都需要改进和扩展。需要足够的和用户友好的软件，以协助根据获得的MS和NMR光谱信息与参考数据的比较进行候选选择。可以预见，这些联络中心将有助于更好地转移和利用从各种分析平台获得的结构资料。
Identification of metabolites is a major challenge in biological studies and relies in principle on mass spectrometry (MS) and nuclear magnetic resonance (NMR) methods. The increased sensitivity and stability of both NMR and MS systems have made dereplication of complex biological samples feasible. Metabolic databases can be of help in the identification process. Nonetheless, there is still a lack of adequate spectral databases that contain high quality spectra, but new developments in this area will assist in the (semi-)automated identification process in the near future. Here, we discuss new developments for the structural elucidation of low abundant metabolites present in complex sample matrices. We describe how a recently developed combination of high resolution MS multistage fragmentation (MSn) and high resolution one dimensional (1D)-proton (1H)-NMR of liquid chromatography coupled to solid phase extraction (LC–SPE) purified metabolites can circumvent the need for isolating extensive amounts of the compounds of interest to elucidate their structures. The LC–MS–SPE–NMR hardware configuration in conjunction with high quality databases facilitates complete structural elucidation of metabolites even at sub-microgram levels of compound in crude extracts. However, progress is still required to optimally exploit the power of an integrated MS and NMR approach. Especially, there is a need to improve and expand both MSn and NMR spectral databases. Adequate and user-friendly software is required to assist in candidate selection based on the comparison of acquired MS and NMR spectral information with reference data. It is foreseen that these focal points will contribute to a better transfer and exploitation of structural information gained from diverse analytical platforms.
影响因子：
3.6
作者：
Ludwig, Christian;Easton, John M.;Viant, Mark R.
通讯作者：
Viant, Mark R.