Shimadzu’s Smart Forensic Database Enables Fast, Accurate Analysis of TOXICOLOGICAL SUBSTANCES in Whole Blood

Importance of the Topic

The increasing volume of forensic samples and the need for rapid yet reliable toxicological analysis in whole blood demand advanced analytical workflows. High selectivity and sensitivity are essential for detecting trace levels of illicit drugs, pharmaceuticals and pesticides in complex biological matrices.

Objectives and Study Overview

This study presents Shimadzu’s Smart Forensic Database integrated with GC-MS/MS to streamline method development for toxicological screening and quantitation. It aims to demonstrate automated MRM method creation, improved throughput and dual-mode scan/MRM analysis for comprehensive compound identification.

Methodology and Instrumentation

This workflow combines a curated database of 486 target substances with over 1,200 optimized MRM transitions, collision energies and confirmation ion ratios. Retention indices enable Automatic Adjustment of Retention Time (AART) to align compound retention across analyses. Sample preparation employs liquid–liquid extraction via EXtrelut NT3 columns with acidic (pH 5) and basic (pH 9) fractionation, followed by chloroform:isopropanol elution and concentration under nitrogen.

Used Instrumentation

• GC-MS/MS System: Shimadzu GCMS-TQ8040
• Column: Rxi-5Sil MS, 30 m × 0.25 mm I.D., 0.25 µm film thickness
• Injection: Splitless mode, 1 µL at 260 °C
• Oven Program: 60 °C (2 min) to 320 °C at 10 °C/min (15 min hold)
• Ion Source: 200 °C; Acquisition: simultaneous scan (m/z 43–600, 0.1 s/event) and MRM (0.3 s/event)

Key Results and Discussion

The automated Smart MRM method achieved clear, high-sensitivity detection of analytes such as chlorpromazine and triazolam at 50 ng/mL in whole blood. Dual-mode acquisition enabled identification of cathinone derivatives (e.g., pentedrone) via scan data and quantitation via MRM transitions. The AART function ensured robust retention time alignment, reducing method development to three simple steps.

Benefits and Practical Applications

• Rapid method creation without manual optimization of dwell and loop times
• Enhanced selectivity by two-stage mass filtering in MRM mode
• Comprehensive screening of >1400 toxicological compounds using combined databases
• Improved laboratory throughput and confidence in forensic results

Future Trends and Opportunities

Integration of expanded compound libraries, advanced data analytics and AI-driven spectral interpretation will further streamline forensic workflows. Coupling high-resolution MS with Smart Forensic Databases may enable even broader screening and retrospective data mining across diverse biological matrices.

Conclusion

Shimadzu’s Smart Forensic Database paired with GC-MS/MS offers a robust solution for high-throughput toxicological analysis in whole blood. Automated MRM method generation, retention time alignment and dual-mode acquisition address critical needs in forensic laboratories, delivering accurate, reproducible results with minimal manual intervention.