Automated toxicological screening reports of modified Agilent MSD Chemstation combined with Microsoft Visual Basic...

Area of Science:

• Forensic Toxicology
• Analytical Chemistry
• Mass Spectrometry

Background:

• Agilent GC-MS MSD Chemstation facilitates toxicological screening using chromatography and mass spectrometry.
• Challenges include obscured target peaks and low abundance compounds leading to inaccurate library search results.
• Manual verification of chromatogram peaks is time-consuming for toxicologists.

Purpose of the Study:

• To develop enhanced macro files and an integrated application for more accurate and efficient toxicological screening.
• To reduce the time and tedium associated with data analysis in toxicological investigations.
• To improve the reliability of compound identification and reporting.

Main Methods:

• Development of new macro files for Agilent MSD Chemstation to automate report generation.
• Integration of new menus within the Enhanced Data Analysis program.
• Creation of an independent application, DrugMan, for managing drug lists and parameters, integrated with modified macro modules.

Main Results:

• Generated toxicological screening reports in both text (Brief/Full modes) and graphic (with/without mass spectrum) formats.
• Reports include matched mass spectra and matching scores for detected compounds via modified library searching.
• The combined system (DrugMan and modified macros) significantly streamlines toxicological data analysis.

Conclusions:

• The developed macro files and DrugMan application offer a powerful and time-saving tool for toxicological screening.
• Automated subtraction options and enhanced reporting features improve the convenience and accuracy of data analysis.
• This approach addresses the limitations of manual peak verification, enhancing toxicological workflow efficiency.