West Coast Metabolomics Center for Compound Identification

西海岸化合物鉴定代谢组学中心

• 批准号: 9767141
• 负责人: Oliver Fiehn
• 金额: $ 88.67万
• 依托单位: UNIVERSITY OF CALIFORNIA AT DAVIS
• 依托单位国家: 美国
• 财政年份: 2018
• 资助国家: 美国
• 起止时间: 2018-09-01 至 2022-06-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/9767141
• 关键词: Achievement; Amines; Benchmarking; Biochemical Process; Biodiversity; Biological Assay; Blinded; Chemicals; Chemistry; Collaborations; Communication; Communities; Computer Simulation; Computer software; Computing Methodologies; Data; Data Reporting; Databases; Deuterium; Diabetes Mellitus; Diagnostic; Disease; Ensure; Enzymes; Finding by Cause; Funding; Goals; Guidelines; Health; Hybrids; Hydrogen; Isomerism; Leadership; Libraries; Link; Literature; Machine Learning; Malignant Neoplasms; Mass Chromatography; Mass Fragmentography; Mass Spectrum Analysis; Medical; Metabolism; Metadata; Methods; Mission; Modeling; Molecular; Monitor; North America; Obesity; Phenotype; Policies; Process; Protocols documentation; Reaction; Reference Standards; Research Design; Resolution; Resources; Software Tools; Solvents; Standardization; Structure; Testing; Time; Training; United States National Institutes of Health; Validation; Vendor; Vertebral column; base; chemical standard; cheminformatics; computing resources; data acquisition; data warehouse; database design; deep learning; heuristics; improved; innovation; insight; member; metabolomics; model building; molecular dynamics; novel; organizational structure; predictive modeling; quantum chemistry; repository; small molecule; tool; training opportunity; working group

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.

项目摘要 - 总体 西海岸复合识别代谢组学中心（WCMC） 西海岸代谢组学中心（WCMC）致力于实现的总体目标 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 标识。了解新陈代谢对于了解生化过程和相关性很重要 与癌症，肥胖和糖尿病等疾病作斗争。代谢组学中的复合鉴定仍然是 具有许多未知化合物和假阳性标识的艰巨任务。 WCMC的主要目标是 因此，开发加速和提高化合物准确性的流程和资源 专家和医疗专业人员的识别工作流程。用于化合物识别的WCMC是 在三个不同的实体中结构：管理核心，计算核心和实验核心。 该中心由董事Fiehn教授与量子化学专家Wang教授密切合作。 Tantillo教授，代谢组学专家Barupal博士和Barupal博士和Kind博士，并得到了广泛的支持 光谱，计算代谢组学和编程专家。行政核心将协助 计算和实验性核心，以发展和验证大型内部质谱库，保留率 时间预测模型和创新方法，用于限制和排名在集成中的异构体列表 化学信息学工具和数据库的过程。开发的工具和数据库将可用 所有普通基金代谢组学联盟（CF-MC）成员和专业工作组。 WCMC 还将为国家代谢组学数据存储库的复合识别提供指导。宽阔 传播开发的复合识别方案，复合识别工作流程的培训， 数据库和代谢组标准化的内部参考标准套件的分布总体上将广泛 支持代谢组学社区。