Experimental Core

实验核心

基本信息

批准号：
10216262
负责人：
Oliver Fiehn
金额：
$ 58.89万
依托单位：
UNIVERSITY OF CALIFORNIA AT DAVIS
依托单位国家：
美国
项目类别：
财政年份：
2018
资助国家：
美国
起止时间：
2018-09-01 至 2024-06-30
项目状态：
已结题

来源：
https://reporter.nih.gov/project-details/10216262
关键词：
Administrative Supplement Benchmarking Biodiversity Biogenic Amines Biological Blinded Chemical Structure Chemicals Chromatography Collaborations Complement Computer software Computing Methodologies Data Data Reporting Database Management Systems Databases Deposition Detection Deuterium Development Funding Gas Chromatography Goals High Pressure Liquid Chromatography International Ions Isomerism Libraries Link Mass Chromatography Mass Fragmentography Mass Spectrum Analysis Measures Metadata Methods Modeling North America Pattern Phase Pilot Projects Protons Reaction Records Reference Standards Research Design Resolution Software Tools Solvents Standardization Structure System Time United States National Institutes of Health Validation Vertebral column base chemical standard data acquisition database design experience functional group hydrophilicity improved in silico lipidomics mass spectrometer metabolomics new technology novel predictive modeling repository small molecule

项目摘要

Project Summary – Experimental Core The Experimental Core at the West Coast Metabolomics Center for Compound Identification (WCMC) is committed to the overall goals of the NIH Common Fund Metabolomics Initiative and specifically aims to greatly improve small molecule identifications. The Experimental Core is led by the WCMC director Prof. Fiehn with close support from several experienced mass spectrometrists, chromatography experts and database programmers. The following specific aims will be covered: 1) The use of deuterium exchange, specific functional group derivatization and high resolution chromatography/mass spectrometry to deduce substructural features to drastically limit the number of false isomers. The information will be incorporated into a compound identification pipeline and software tools developed in close collaboration with the Computational Core. 2) The development of a large open access reference library for LC-MS/MS and GC-MS retention times and mass spectral data. These databases serve as backbone for our LC-BinBase database that will employ high quality MS/MS spectra through our MS-DIAL software and link it to biomedical metadata through our miniX study design database. Such information will be used for the detection of presence and intensity of unknowns that can be prioritized using BinVestigate across a large diversity of biological studies. 3) The experimental validation of computational methods and confirmation of novel metabolites, the benchmark of WCMC and consortium capabilities and acquisition of data through suitable metabolomic reference studies and blinded sets of chemical standards.

项目总结——实验核心西海岸代谢组学中心化合物鉴定 (WCMC) 的实验核心是致力于实现 NIH 共同基金代谢组学计划的总体目标，特别旨在改进小分子鉴定。实验核心由 WCMC 主任 Fiehn 教授领导。多位经验丰富的质谱专家、色谱专家和数据库的密切支持将涵盖以下具体目标： 1）氘交换的使用，特定功能。基团衍生化和高分辨率色谱/质谱分析法推断子结构特征极大地限制了错误异构体的数量。该信息将被纳入化合物鉴定中。与计算核心密切合作开发的管道和软件工具 2) 开发。一个大型开放获取参考库，用于 LC-MS/MS 和 GC-MS 保留时间和质谱数据。这些数据库作为我们的 LC-BinBase 数据库的骨干，将采用高质量的 MS/MS 谱图通过我们的 MS-DIAL 软件，并通过我们的 miniX 研究设计数据库将其链接到生物医学元数据。信息将用于检测未知物的存在和强度，可以使用优先顺序 BinVestigate 跨越大量的生物学研究 3) 计算的实验验证。新代谢物的方法和确认，WCMC和联盟能力的基准以及通过适当的代谢组学参考研究和盲法化学标准品获取数据。