Advanced NMR, computational, and hybrid methods for metabolomics

项目概要 代谢组学的先进 NMR、计算和混合方法 代谢组学的出现有望彻底改变对生物系统的理解 从代谢的角度来看，对疾病的诊断和治疗具有重要意义。 尽管最近在复杂代谢组学混合物的分析和定量方面取得了进展，例如 通过核磁共振和质谱分析尿液、血清和癌组织，这是重要的方法学挑战 留下来。拟议的研究计划旨在通过以下方式解决其中一些紧迫的挑战： 开发将 NMR 与化学信息学和质谱分析相结合的新方法 通过开发未知代谢物及其化学和结构基序的新表征 维护先进的网络服务器和代谢组学数据库 (COLMAR)，以提供可靠、 通过开发，对高度复杂的代谢组学光谱数据进行高效且用户友好的分析 用于复杂代谢组学混合物的光谱解卷积和定量的自动化工具 蛋白质核磁共振应用的协同作用，并通过开发新的混合方法来桥接 代谢组学与其他组学领域。拟议的研究将促进传播 代谢组学作为生物医学科学界的一种强大、多功能且易于管理的工具 蛋白质科学也具有协同效益。这些活动预计将带来更好的结果 从代谢角度理解广泛的生物学问题，以造福于 人类健康。

PROJECT SUMMARY Advanced NMR, computational, and hybrid methods for metabolomics The emergence of metabolomics promises to revolutionize the understanding of biological systems from a metabolite perspective with important implications for the diagnosis and treatment of disease. Despite recent progress in the profiling and quantitation of complex metabolomics mixtures, such as urine, serum, and cancer tissue, by NMR and mass spectrometry, important methodological challenges remain. The proposed research program aims at addressing some of these urgent challenges by developing new approaches to integrate NMR with cheminformatics and mass spectrometry for the de novo characterization of unknown metabolites and their chemical and structural motifs, by developing and maintaining advanced webservers and metabolomics databases (COLMAR) for the reliable, efficient, and user-friendly analysis of highly complex metabolomics spectroscopic data, by developing automated tools for the spectral deconvolution and quantitation of complex metabolomics mixtures with synergies for protein NMR applications, and by developing new hybrid approaches to bridge metabolomics with other Omics fields. The proposed research will promote the dissemination of metabolomics as a powerful, versatile, and manageable tool to the biomedical scientific community with synergistic benefits also for protein science. These activities are expected to lead to a better understanding of a broad range of biological questions from a metabolite perspective for the benefit of human health.