GC/MS Forensic Toxicological Database Ver. 2

Importance of the Topic

Forensic toxicology requires reliable, high-throughput methods to detect a broad spectrum of drugs, poisons, and volatile toxins in complex biological samples. Combining an extensive spectral library with optimized GC/MS protocols reduces the risk of overlooking target compounds and accelerates casework in clinical, forensic, and regulatory laboratories.

Objectives and Overview

The GC/MS Forensic Toxicological Database Ver. 2 by Shimadzu expands its predecessor by adding 1 198 new entries, raising the total to 2 210 compounds. It offers simultaneous screening capabilities for drugs of abuse, psychotropics, pharmaceuticals, pesticides, and volatile toxicants, along with dedicated headspace methods for alcohol and gaseous toxins.

Methods and Instrumentation

High-sensitivity full-scan GC/MS acquisition is coupled with targeted peak identification based on three key parameters: corrected retention time, characteristic ion ratios, and mass spectral matching. The Automatic Adjustment of Retention Time (AART) function uses multiple n-alkane references to align database retention indices with system conditions. A headspace sampler workflow (HS-20) enables direct analysis of alcohols, cyanides, azides, and solvents. MS/MS mode on GCMS-TQ series instruments employs MRM, product ion scans, and precursor ion scans to comprehensively detect and structurally elucidate over 1 300 cathinones and 800 naphthoylindole cannabinoids.

Main Results and Discussion

Simultaneous screening workflows eliminate the need for manual TIC inspection, reducing false negatives from coeluting interferences. AART achieves precise retention alignment across a wide boiling-point range. Headspace analysis demonstrated reliable semi-quantitative estimation of blood alcohol and volatile toxins using internal standards. MS/MS workflows provided isomer differentiation and functional group assignment for large libraries of designer drugs.

Benefits and Practical Applications

The unified database and methods accelerate throughput, enhance qualitative screening accuracy, and support semi-quantitative assessments. Compatibility with GCMS-QP and GCMS-TQ series platforms, along with standardized reporting formats, streamlines QA/QC and regulatory compliance in forensic and clinical environments.

Future Trends and Opportunities

Future developments may incorporate new psychoactive substances and emerging environmental toxins. Integration with automated deconvolution software and machine-learning algorithms could further enhance identification confidence. Adaptation of workflows for portable GC/MS systems and real-time field analysis will extend applications into on-site forensic investigations and process monitoring.

Conclusion

The Shimadzu GC/MS Forensic Toxicological Database Ver. 2 delivers a comprehensive, high-performance solution for toxicology screening by integrating advanced spectral matching, retention time correction, headspace sampling, and MS/MS detection. Its adoption promises increased analytical confidence and operational efficiency across diverse laboratory settings.

Instrumentation

• GCMS-QP and GCMS-TQ series mass spectrometers
• AOC-20i and AOC-20s autosamplers
• HS-20 headspace sampler
• C8–C40 alkane calibration standard
• SH-Rxi-5Sil MS or DB-5ms analytical columns
• SH-Rtx-BAC2 column for volatile compounds
• Custom internal standards and deuterated solvents
• GCMSsolution software Ver. 4.51 or later

References

• No external references were provided in the original document.