ASMS

To detect small molecules in biological extracts, LC/MS performed using high resolution time of flight with accurate mass analysis is a powerful technology. Together with advanced data processing algorithms and accurate mass and relative isotope abundance measurements, molecular formulae can be determined and compounds identified. Compounds excreted or secreted by organisms can reveal aspects of their normal metabolism or disease states. Illustrative examples include profiling of plasma to investigate the Zucker rat animal model of obesity/diabetes and probing of bacterial cultures for siderophores, compounds used to scavenge trace metals.

It has been 20 years since the reports of walkup mass spectrometry for synthetic chemists. Since then hardware innovations led to walkup accurate mass analyses. Processed results can be viewed in PDF documents or browsers, but processing software hasn't been designed to provide synthetic chemists an easy means to (re)process their data for investigating questionable results and checking if compounds were overlooked or reported as false positives. Moreover for such analyses, chemists confirming sample contents seek a common simple software environment for advantageously handling sample data from LC/UV/MS, and from NMR or other instruments. They also focus on relating data to their structures more than data features. Preferably, the software could also be linked to other corporate informatics systems.