Tox Explorer Collection: Resolute sensitivity enabled by Orbitrap technology

Significance of the Topic

The growing complexity of toxicology screening in forensic, clinical research, sports anti-doping, and reference laboratories demands methods that combine sensitivity, accuracy, and throughput. High-resolution LC-MS/MS platforms overcome limitations of immunoassays by enabling broad-spectrum detection of drugs and metabolites at low concentrations, improving confidence in screening and quantification.

Study Objectives and Overview

This whitepaper presents the Thermo Scientific Tox Explorer Collection, designed to streamline toxicology workflows. The platform integrates a Q Exactive Plus Orbitrap mass spectrometer with a Vanquish Flex UHPLC system, automated sample preparation guidelines, comprehensive software, and a large spectral library. The goal is to deliver a single-instrument solution for sensitive screening, reliable identification, and accurate quantitation of over 1,500 compounds in biological matrices.

Methodology and Instrumentation

The analytical workflow begins with standardized sample preparation protocols for matrices such as blood, plasma, and urine, reducing variability and preparation times. Chromatographic separation uses Vanquish Flex UHPLC with Accucore columns, offering high pressure tolerance (up to 1,000 bar) and core-enhanced particle technology for fast, high-resolution separations without excessive backpressure.

Mass spectrometric detection is performed on the Q Exactive Plus hybrid quadrupole-Orbitrap, which provides exceptional mass accuracy, stability, and resolution. Data acquisition leverages data-dependent MS/MS to capture both targeted and untargeted analytes, allowing retrospective analysis without rerunning samples. TraceFinder software controls acquisition and processing, offering smart sample flagging, customizable reporting, and streamlined data review. The mzVault spectral library, containing exact masses, retention times, and fragment ions for over 1,500 compounds, supports confident compound identification through library matching.

Main Results and Discussion

Validation demonstrates low limits of detection (down to 1 ng/mL) and robust performance over hundreds of injections, with minimal drift in mass accuracy and retention time. Comprehensive MS/MS spectra are acquired in both positive and negative modes in a single run, facilitating the identification of unknown structures and confirmation of target analytes. The integrated workflow reduces instrument idle time, simplifies method setup, and accelerates data processing.

Benefits and Practical Applications

• Single-instrument workflow for screening, identification, confirmation, and quantitation
• High confidence in results through high-resolution Orbitrap detection and spectral library matching
• Scalable for various laboratory environments, from forensic to clinical to anti-doping
• Reduced operational costs and training requirements via intuitive software and standardized protocols

Future Trends and Opportunities

Advancements in high-resolution MS and machine learning–driven data analysis will further enhance retrospective screening and non-targeted discovery. Expansion of spectral libraries and automation in sample handling promise higher throughput and broader analyte coverage. Integration with laboratory informatics and cloud-based processing will support real-time decision making and remote collaboration.

Conclusion

The Tox Explorer Collection leverages Orbitrap technology, robust UHPLC separation, and comprehensive software to provide a unified solution for toxicology laboratories. Its high sensitivity, accuracy, and workflow efficiency address the evolving needs of diverse applications, ensuring reliable results and operational cost savings.

Reference

No formal literature references provided in the source document.