Agrochemical companies, environmental regulatory authorities and food companies are under pressure to not only thoroughly research new agrochemicals but also to develop screening methods capable of detecting a broad spectrum of environmental contaminants and transformations in as few analytical runs as possible.  Tandem quadrupoles (MSMS) are the current gold standard detectors used in routine screening methodologies. However, to facilitate an expanded scope of screening or compound research, many labs have focused on High Resolution Mass Spectrometry (HRMS) for obvious reasons, since modern non-targeted, data independent, analyses offer a high level of selectivity through the acquisition of full spectra with accurate mass and isotopic information for both precursor and product ions in a single run.  Informatics is now playing a major role, not just in data collection but in the processing, interpretation and elucidation of this information rich data to enhance, streamline and simplify the research and routine arenas.<br/>Hardware advances now allow the use of several ionization techniques in addition to the use of different chromatographic techniques (LC and GC) on the same Mass Spectrometer, which drives down the cost of instrument ownership whilst maximizing compound coverage and versatility.  Using relevant example data, we will demonstrate the ability to utilize several chromatographic, ionization and orthogonal separation (Ion Mobility) techniques to collect comprehensive, information rich data sets using a Data Independent Acquisition (DIA) mode on the same mass spectrometer. We will focus on the benefits of a modern Scientific Information System utilizing apex peak picking and componentization algorithms to process raw data which facilitates data interrogation and elucidation and allows a user to perform a targeted, suspect, unknown and metabolite identification with a single software package and more importantly, a single data processing step.

Use of modern MS techniques and informatics to support agricultural research and a pragmatic approach to contaminant screening

256th National Meeting (2018)

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