Characterization of packaging, food contact materials, medical devices and many other consumables used in various industries is becoming more and more important due to ever increasing global regulations. The initial step in characterizing extractables from packaging includes targeted screening. Which is a well-established process, performed using analytical techniques ranging from GC-FID-MS to LC-UV-MS. The structural elucidation of impurities in the final packaging is typically a very complex and time consuming process.
Typically, in identification of compounds, retention time, accurate mass, and fragmentation ion information is used. However, if different chromatographic methods are used, the retention times might vary. If the compound is present at trace levels, the fragments might be absent. If isomers are present, accurate mass as an identification point will not be valid.
In this work we demonstrate how using collisional cross section (CCS) values, as an additional data point, acquired using ion mobility-mass spectrometry, can provide increased confidence in compound identification.
In addition this work will also demonstrate a simple workflow that includes scientific library creation, multivariate statistical analysis, elucidation and reporting. Using a single platform informatics solution which can facilitating the decision making process, by aiding analysts in the evaluation of complex data in a more efficient way through simplifying data review.