West Coast Metabolomics Center for Compound Identification

西海岸化合物鉴定代谢组学中心

基本信息

批准号：
10258317
负责人：
Oliver Fiehn
金额：
$ 15.75万
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：
2018-09-11 至 2022-06-30
项目状态：
已结题

来源：
https://reporter.nih.gov/project-details/10258317
关键词：
Achievement Amines Benchmarking Biochemical Process Biodiversity Biological Assay Blinded Chemicals Chemistry Collaborations Communication Communities Computer software Computing Methodologies Data Data Reporting Databases Deuterium Diabetes Mellitus 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 in silico innovation insight member metabolomics model building molecular dynamics novel organizational structure personalized diagnostics predictive modeling quantum chemistry repository small molecule tool training opportunity working group

项目摘要

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.

项目总结 – 总体西海岸化合物鉴定代谢组学中心 (WCMC) 西海岸化合物鉴定代谢组学中心 (WCMC) 致力于实现以下总体目标： NIH 共同基金代谢组学计划，具体目标是大幅改善小分子了解新陈代谢对于深入了解生化过程和相关内容非常重要。对抗癌症、肥胖和糖尿病等疾病的代谢组学中的化合物鉴定仍然是一个难题。 WCMC 的主要目标是解决许多未知化合物和误报鉴定的艰巨任务。因此，开发加速和提高化合物准确性的流程和资源 WCMC 为专家和医疗专业人员提供了化合物鉴定的鉴定工作流程。由三个不同的实体组成：管理核心、计算核心和实验核心。该中心由主任Fiehn教授领导，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，并得到了大众的广泛支持光谱测定、计算代谢组学和编程专家将协助。计算和实验核心用于开发和验证大型硅内质谱库、保留时间预测模型和创新方法，用于在集成中约束和排序异构体列表化学信息学工具和数据库的过程将可供使用。所有共同基金代谢组学联盟 (CF-MC) 成员和 WCMC 专业工作组。还将为国家代谢组学数据存储库提供化合物鉴定指导。传播已开发的化合物鉴定方案、化合物鉴定工作流程培训、用于代谢组标准化的数据库和内参标准试剂盒的分发总体上将广泛支持代谢组学界。