Metabolomics: an accurate mass GC-DART AccuTOF mass spectrometer for routine iden

描述（由申请人提供）：我们正在申请Jeol DART accuTOF质谱仪系统的资金，该系统包括Gerstel MPS 2机器人自动进样器，带有用于GC分离的冷进样系统。NIH资助的研究人员进行代谢组学分析，以便在人类和动物模型中对遗传或疾病改变的代谢后果进行表型分析。这项研究在戴维斯受到损害，因为缺乏将气相色谱分离与高质量精度、良好的灵敏度和同位素精度相结合的仪器。在加州大学戴维斯分校的代谢组学设施中，已筛选了超过22，000个低分辨率GC-TOF MS色谱图，以确定超过1，000种代谢物。数据经过处理并存储在独特的BinBase数据库中，用于比较迄今为止进行的345项研究中的峰（包括未知化合物）。对于主要用户的项目，这些研究产生了重要的数据，导致了广泛的出版物。我们还发现许多化合物在病例/对照研究的比较中具有统计学意义，因此我们需要一个良好的注释方案来进行生化评估。这种注释的出发点是获得分子离子的准确质量数据。我们已经比较了我们发表的结果，从软电离使用化学电离（借用）沃茨GCTpremier的替代Jeol accuTOF质谱仪结合气相色谱分离和DART电离。质量准确度是可以接受的，平均质量误差为3 μ，但Jeol仪器的同位素准确度甚至比GCTpremier MS测定的更好。因此，我们相信Jeol GC-DART accuTOF质谱仪将产生重大影响对该补助金的主要用户和更大的加州大学戴维斯分校研究社区。该仪器将被放置在加州大学戴维斯分校基因组中心的代谢组学设施核心单元，由专门和训练有素的工作人员监督该仪器的操作、维护和管理。代谢组学设施成立于2005年，与校园教师合作提供尖端研究和服务，特别是推进分析和信息学方法，以研究涉及小分子的代谢失调。服务核心单位和研究单位之间的互动以及这些实验室合并为一个单一的设施，使得该设施所有工作人员使用的方法和工具能够得到定期改进。加州大学戴维斯分校基因组中心代谢组学设施的核心单位提供这些服务，两个校区（萨克拉门托和戴维斯），其中包括800多名生物学教师和4,000多名研究生。

DESCRIPTION (provided by applicant): We are requesting funds for a Jeol DART accuTOF mass spectrometer system including a Gerstel MPS2 robotic autosampler with a cold injection system for GC separations. NIH funded investigators pursue metabolomic analyses in order to phenotype the metabolic consequences of genetic or disease alterations in humans and animal models. This research is compromised in Davis by the lack of instrumentation combining gas chromatographic separations with high mass accuracy and good sensitivity and isotope accuracy. In the Metabolomics Facility at UC Davis, over 22,000 low- resolution GC-TOF MS chromatograms have been screened for over 1,000 identified metabolites. Data were processed and stored in the unique BinBase database for comparison of peaks (including unknown compounds) across the 345 studies that were conducted so far. For the projects of the major users, these studies have yielded important data which led to a wide range of publications. We also found many compounds that were statistically significant in comparisons of case/control studies for which we need a good annotation scheme to perform biochemical assessments. The starting point for such annotations is to obtain accurate mass data for the molecular ions. We have compared our published results from soft ionization using chemical ionization in the (loaned) Waters GCTpremier to the alternative Jeol accuTOF mass spectrometer in conjunction with gas chromatography separation and DART ionization. Mass accuracy was acceptable with average mass errors of ¿3 mu, but isotope accuracy was even better in the Jeol instrument than determined by the GCTpremier MS. We are therefore convinced that the Jeol GC-DART accuTOF mass spectrometer will have a major impact on the major users of this grant and the greater UC Davis research community. The instrument will be placed in the Metabolomics Facility core unit of the UC Davis Genome Center, with dedicated and trained staff available to oversee the operation, maintenance and management of this instrument. The Metabolomics Facility has been established in 2005 to provide cutting-edge research and service in collaboration with campus faculty, specifically to advance analytical and informatics methods to study metabolic dysregulation involving small molecules. The interaction between service core unit and research unit and the integration of these laboratories to a single Facility enables a regular improvement of methods and tools used by all staff in the Facility. The UC Davis Genome Center Metabolomics Facility core unit provides these services to two campuses (Sacramento and Davis) which include over 800 biology faculty and more than 4,000 graduate students.