From Molecular Structure to Pharmacokinetic Parameters: Autonomizing Quantitative Bioanalysis Across Modalities
June 2026, ASMS Conference
Ismael Zamora1, 2; Luca Morettoni3; Fabien Fontaine2; Kevin Bateman4
1Mass Spec Analytica, Sant Cugat del Valles, Spain; 2Lead Molecular Design, SL, Sant Cugat del Vallès, Spain; 3Mass Analytica, Sant Cugat del Valles, Spain; 42KDAM Consulting, Halifax, NS
Abstract
Introduction
Mass spectrometry based quantitative analysis, typically built on triple quadrupole (QQQ) instruments, requires a disproportionate number of manual procedures for such an advanced analytical technique. The use of high-resolution mass spectrometry (HRMS) with data independent acquisition can obviate the need for compound specific methods but this approach lacks the required data processing capabilities to fully leverage the data content. We describe the development of a platform that automates all aspects of data processing through data reporting of pharmacokinetic parameters. The user provides the structure and assay acceptance criteria, and the platform holistically finds a quantitative model that best represents the data. We demonstrate this platform for drug discovery pharmacokinetic studies across multiple modalities, including small molecules, peptides and antisense oligonucleotides.
Methods
Plasma samples from rat PK studies of Sitagliptin, Liraglutide and Mipomersen were processed for LC-MS analysis. A Sciex ZenoTOF 7600 quadrupole time of flight mass spectrometer was used for data collection. A SWATH acquisition method with a TOF MS scan followed by MSMS scans collected using 25 Da windows was used for data acquisition. Data processing was done using AI-Quant (described below).
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