Identification and characterization of extractable and leachable (E&L) components in various industries is growing in importance due to increasing global regulations. A typical E&L analysis workflow includes a targeted screening step based on a library or database of components, where the quality of the library is a critical factor for reliable screening. The workflow also includes a non-targeted screening step with subsequent characterization of any unknown components found which is typically complex and time-consuming but can be greatly improved using comparison and elucidation software tools such as those provided by the UNIFI Scientific Information System.
High-Resolution Mass Spectrometry (HRMS) techniques are well suited for dealing with large compound lists in both targeted and non-targeted screening analyses. Ion mobility coupled with HRMS affords an additional separation of ions based on size, shape, and charge. This can help determine the collisional cross section (CCS, units of Å2) value of an ion; a distinguishing characteristic of an ion in the gas phase, related to its chemical structure and three-dimensional conformation. Using CCS values as an additional data point can improve the quality of the screening library for a more reliable targeted screening application. Spectral cleanup is another benefit of using ion mobility and aids the elucidation of unknown compound spectra and confirmation of known compounds.
This application note outlines how using the UNIFI Scientific Information System within an E&L workflow allows for the incorporation of both targeted and non-targeted screening within one application, as well as how to create a scientific library, perform a binary comparison, and use the elucidation tool and other additional tools.