Abstract: The importance of a safe food supply has prompted increasing efforts to perform analytical testing for a wide range of potential chemical contaminants. While compounds such as pesticides or toxins are of certain interest, utilizing liquid chromatography with high resolution mass spectrometry to acquire accurate mass full-scan data also has the potential to permit targeted and non-targeted screening from a single acquisition. Sufficient resolution and accuracy mean the data can be correlated with the masses of potential contaminants, allowing for the identification of both target compounds and compounds that are not on a target list (non-targets). Since the data size makes manual processing challenging, the creation and testing of an automated software approach for LC/MS-based pesticide screening is of interest.
This work describes a post-acquisition software system designed for that purpose based on ACD/Labs Spectrus platform.
