Untargeted Metabolomics Using Orbitrap-Based GC-MS

Application note 10457 demonstrates the application of a complete untargeted metabolomics workflow using a novel Thermo Scientific™ Orbitrap™ MS-based GC to detect biomarkers for time of death in a rat model. Estimation of post-mortem interval (PMI) is one of the most critical, yet difficult, tasks in forensic investigation, particularly after the cadaver has equilibrated to the ambient environmental

temperature. Current methods to determine PMI are inaccurate and primarily based on visual inspection of the body. A laboratory-based method, using a robust biomarker for PMI, would assist forensic investigation.

This GC-MS configuration using an Orbitrap-based detector enables ultra-high mass resolution, sub-ppm mass accuracy, a large dynamic range, and a scan rate commensurate with the efficient quantitative analysis of highly complex metabolomic samples. The high resolution, mass accuracy, and scan speed is critical for consistent data deconvolution to permit the detection of species from overlapping TIC peaks, allowing for an untargeted metabolomics pipeline. Accurate mass electron

ionisation (EI) fragment patterns are also suitable for matching against the widely available NIST and Wiley libraries for tentative compound identification, while providing accurate mass for more in-depth characterisation.

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