Independent Researcher, Pine-211, Raintree Park Dwaraka Krishna, Namburu, AP-522508, India.
Anal Methods. 2021 May 27;13(20):2265-2282. doi: 10.1039/d1ay00173f.
Gas chromatography-mass spectrometry (GC-MS) provides a complementary analytical platform for capturing volatiles, non-polar and (derivatized) polar metabolites and exposures from a diverse array of matrixes. High resolution (HR) GC-MS as a data generation platform can capture data on analytes that are usually not detectable/quantifiable in liquid chromatography mass-spectrometry-based solutions. With the rise of high-resolution accurate mass (HRAM) GC-MS systems such as GC-Orbitrap-MS in the last decade after the time-of-flight (ToF) renaissance, numerous applications have been found in the fields of metabolomics and exposomics. In a short span of time, a multitude of studies have used GC-Orbitrap-MS to generate exciting new high throughput data spanning from diverse basic to applied research areas. The GC-Orbitrap-MS has found application in both targeted and untargeted efforts for capturing metabolomes and exposomes across diverse studies. In this review, I capture and summarize all the reported studies to date, and provide a snapshot of the milieu of commercial and open-source software solutions, spectral libraries, and informatics solutions available to a GC-Orbitrap-MS system instrument user or a data analyst dealing with these datasets. Lastly, but importantly, I provide an account on data sharing and meta-data capturing solutions that are available to make HRAM GC-MS based metabolomics and exposomics studies findable, accessible, interoperable, and reproducible (FAIR). These FAIR practices would allow data generators and users of GC-HRMS instruments to help the community of GC-MS researchers to collaborate and co-develop exciting tools and algorithms in the future.
气相色谱-质谱联用技术(GC-MS)为捕获来自各种基质的挥发性、非极性和(衍生化的)极性代谢物和暴露物提供了一个互补的分析平台。作为数据生成平台的高分辨率(HR)GC-MS 可以捕获通常在基于液相色谱-质谱的解决方案中无法检测/定量的分析物的数据。在飞行时间(ToF)复兴之后的过去十年中,高分辨率精确质量(HRAM)GC-MS 系统(如 GC-Orbitrap-MS)的兴起,在代谢组学和暴露组学领域发现了许多应用。在很短的时间内,许多研究已经使用 GC-Orbitrap-MS 生成了令人兴奋的新高通量数据,涵盖了从各种基础到应用研究领域的广泛领域。GC-Orbitrap-MS 已在靶向和非靶向研究中用于捕获代谢组学和暴露组学。在这篇综述中,我总结了迄今为止所有报告的研究,并提供了商业和开源软件解决方案、光谱库以及 GC-Orbitrap-MS 系统仪器用户或处理这些数据集的数据分析师可用的信息学解决方案的概述。最后但同样重要的是,我提供了有关数据共享和元数据捕获解决方案的说明,这些解决方案可用于使基于 HRAM GC-MS 的代谢组学和暴露组学研究具有可发现性、可访问性、互操作性和可重复性(FAIR)。这些 FAIR 实践将允许 GC-HRMS 仪器的生成者和使用者帮助 GC-MS 研究人员社区在未来合作并共同开发令人兴奋的工具和算法。