Experimental Core

项目摘要-实验核心 西海岸代谢组学化合物鉴定中心（WCMC）的实验核心是 致力于NIH共同基金代谢组学倡议的总体目标，特别是旨在大大 改进小分子鉴定。实验核心由WCMC主任Fiehn教授领导， 来自多位经验丰富的质谱师、色谱专家和数据库的密切支持 程序员将涵盖以下具体目标：1）使用氘交换，特定功能 基团衍生化和高分辨率色谱/质谱法来推断亚结构特征， 大大限制了假异构体的数量。这些信息将被纳入一个化合物鉴定 管道和软件工具与计算核心密切合作开发。2)发展 LC-MS/MS和GC-MS保留时间和质谱数据的大型开放访问参考库。 这些数据库作为我们LC-BinBase数据库的主干，将采用高质量的MS/MS光谱 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。等 这些信息将用于检测未知因素的存在和强度， BinVestigate在生物学研究的大量多样性。3)计算的实验验证 新代谢物的方法和确认，WCMC和财团能力的基准， 通过适当的代谢组学参考研究和化学标准品的盲法组获得数据。

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.