Method design and automation of a forensic toxicology LC-QTOF-MS technique to meet high-throughput routine...

The utility of a comprehensive and validated analytical technique is minimized without a holistic method design and automated data processing. Forensic toxicology laboratories require workflows that are analytically rigorous and legally defensible, yet traditional data processing is limited by manual review, software constraints, and increasing case complexity. To address these challenges, we developed and validated a method design and automated data processing framework for a previously published liquid chromatography quadrupole time-of-flight mass spectrometry (LC-QTOF-MS) technique to support high-throughput toxicology while embedding the laboratory's quality assurance program. The system integrates lookup tables, custom calculations, and automated flagging rules within the vendor software to assess calibration, retention time, internal standard stability, quality control performance, and measurement uncertainty. Its modular design enables automated data parsing, comparative evaluation against reference standards, quantitative determinations, and exception handling, with results exported in standardized formats compatible with laboratory information and case management systems. Implementation reduced review time from several days to three hours per batch, while improving consistency, reproducibility, and alignment with ANSI/ASB Standard 054 and ISO/IEC 17025:2017 requirements. This framework demonstrates how automation can simultaneously enhance efficiency, compliance, and defensibility in forensic toxicology and provides a scalable foundation for future integration with advanced computational and machine learning applications.