Molecular Structure and Mass Spectral Data Quality Driven Processing of High-Resolution Mass Spectrometry Data for Pharmacokinetics Studies
Our inability to comprehensively process high resolution mass spectrometry data for quantitative analysis has long been an impediment to the broader adoption of this powerful technique. We have developed an approach that agnostically and automatically identifies all ions related to the compound in both the MS and MSMS data. The algorithm uses the structure of the molecule to automatically select the optimal compound related MS and MSMS signals, and parameters (extraction window, S/N) to provide the best overall method to meet the assay acceptance criteria defined by the user. Results using this structure and data driven approach are presented for pharmacokinetic data that were collected using the same set of samples analyzed on both QQQ and HRMS instruments.