West Coast Metabolomics Center for Compound Identification

项目概要-总体 西海岸代谢组学化合物鉴定中心（WCMC） 西海岸代谢组学化合物鉴定中心（WCMC）致力于实现以下总体目标： NIH共同基金代谢组学倡议，特别是旨在在很大程度上改善小分子 身份证明了解代谢是重要的，以获得深入了解生化过程和相关 与癌症、肥胖症和糖尿病等疾病作斗争。代谢组学中的化合物鉴定仍然是一个 艰巨的任务，许多未知的化合物和假阳性鉴定。WCMC的主要目标是 因此，开发加速和提高化合物准确性的工艺和资源 专家和医疗专业人员的身份识别工作流程。用于化合物鉴别的WCMC为 它由三个不同的实体组成：行政核心、计算核心和实验核心。 该中心由主任Fiehn教授领导，并与量子化学专家王教授密切合作。 和Tantillo教授，以及代谢组学专家Barupal博士和Kind博士， 光谱学、计算代谢组学和编程专家。行政核心将协助 计算和实验核心，用于开发和验证大型计算机质谱库，保留 时间预测模型和创新方法，以限制和排列综合 化学信息学工具和数据库的过程。开发的工具和数据库将提供给 所有共同基金代谢组学联盟（CF-MC）成员和专业工作组。WCMC 还将为国家代谢组学数据库提供化合物鉴定指导。广大 传播已制定的化合物鉴定规程，培训化合物鉴定工作流程， 用于代谢组学标准化的内部参考标准试剂盒的数据库和分布将全面广泛地 支持代谢组学社区。

Project Summary – Overall West Coast Metabolomics Center for Compound Identification (WCMC) 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 largely improve small molecule identifications. Understanding metabolism is important to gain insight into biochemical processes and relevant to battle diseases such as cancer, obesity and diabetes. Compound identification in metabolomics is still a daunting task with many unknown compounds and false positive identifications. The major goal of the WCMC is therefore to develop processes and resources that accelerate and improve the accuracy of the compound identification workflow for experts and medical professionals. The WCMC for Compound Identification is structured in three different entities: the Administrative Core, the Computational Core and the Experimental Core. The Center is led by the Director Prof. Fiehn in close collaboration with quantum chemistry experts Prof. Wang and Prof. Tantillo, and metabolomics experts Dr. Barupal and Dr. Kind with broad support from mass spectrometry, computational metabolomics and programming experts. The Administrative Core will assist the Computational and Experimental Core to develop and validate large in-silico mass spectral libraries, retention time prediction models and innovative methods for constraining and ranking lists of isomers in an integrated process of cheminformatics tools and databases. The developed tools and databases will be made available to all Common Fund Metabolomics Consortium (CF-MC) members and professional working groups. The WCMC will also provide guidance for compound identification to the National Metabolomics Data Repository. The broad dissemination of developed compound identification protocols, training for compound identification workflows, databases and distribution of internal reference standard kits for metabolomic standardization will overall widely support the metabolomics community.