on 09-21-201805:41 AM - edited on 10-15-202111:58 AM by AnalyteGuru
David Peake REVIEW PAPER 65356 This article is intended for scientists who are thinking about the quality of their metabolomics data and how it is used in the context of compound identification. The goal is to discuss the challenges that researchers often face in the real-world identification of known and unknown small molecules. Specifically, we discuss the unique toolset provided by ultra-high-resolution accurate mass measurements and the dissociation techniques available on modern Thermo Scientific™ Orbitrap™ mass spectrometers. In this review we consider the annotation of small molecule metabolites from high-resolution mass spectral methods including GC-MS and LC-MS2 experimental approaches. We will explore what it means to identify compounds and how annotation of mass spectral features differs from the accepted standards for organic structure elucidation. We discuss the intrinsic value of chromatographic separation combined with high-resolution mass spectral measurements, the current methods used for compound annotation, and workflow strategies including new tools that are now coming to fruition including next generation software and very high-quality mass spectral libraries.