ToxProPlus Reporting Software Package

Importance of the Topic

Accurate and efficient review of gas chromatography–mass spectrometry (GC–MS) data underpins decision making in environmental, clinical, pharmaceutical, and industrial analyses. Automated and customizable reporting tools accelerate data interpretation, reduce manual errors, and facilitate timely quality-control actions.

• High-throughput screening expedites the identification of target and unknown compounds.
• Automated ion ratio summaries ensure compliance with regulatory thresholds.
• Template-driven layouts enhance consistency and ease of integration with downstream workflows.

Purpose and Overview

This document outlines three complementary reporting modules provided with Varian/Agilent MS Workstation Version 6.5:

• MultiCpd – a flexible Microsoft Access-based report generator for targeted compounds, unknowns, and tentatively identified compounds (TICs).
• Ion Ratio Summary – a recalculation list-driven custom report summarizing qualifier-to-quantifier ion ratios, calibration parameters, and fit metrics.
• Screening Reports – a condensed graphic-only template displaying up to 30 chromatogram/spectrum frames per page for rapid visual review.

Methodology and Instrumentation

Raw GC–MS data are processed and quantitated in MS Data Review or System Control using a well-configured Varian MS method:

• Peak integration parameters (width, slope sensitivity, baseline correction) are optimized in the compound table.
• Calibration is performed using internal or external standards with appropriate regression weighting and origin handling.
• Qualifier ion ratios and spectral fit thresholds ensure reliable compound confirmation.
• MultiCpd templates (.swt) are created or cloned from master Access databases (.mdb), defining graphic and text layouts via customizable report templates.

Key Results and Discussion

The three reporting modules demonstrate distinct strengths:

• MultiCpd delivers tailored multipage reports with combined graphics (chromatograms, spectra) and textual fields across 19 template types (Sample, Chromatogram, Target, TIC, Unknown).
• Ion Ratio Summary computes mean Q1/Q and Q2/Q values from calibration runs, applies ±20% acceptance limits, and highlights outliers for each analyte.
• Screening Reports generate up to 30 compound frames per page to flag integration or processing issues before detailed reporting.

Benefits and Practical Applications

These reporting tools offer:

• Interactive preview and editing of report layouts without altering original data files.
• Automated printing or file export triggered via Sample List or Recalc List AutoLink in System Control.
• Support for both MS and auxiliary .RUN chromatogram plots (e.g., UV detectors) and MS/MS channels.
• Text-only exports for further processing in spreadsheets or LIMS.

Future Trends and Opportunities

Advances may include:

• Integration with cloud-based LIMS for centralized report access.
• Enhanced library search algorithms leveraging high-resolution MS data.
• Machine-learning-driven pattern recognition for unknown identification.
• Dynamic web-friendly HTML or JSON output for real-time dashboards.

Conclusion

Varian/Agilent’s MultiCpd, Ion Ratio Summary, and Screening report packages provide a comprehensive, customizable framework for GC–MS data reporting. Their template-based design enables rapid deployment for routine workflows while permitting advanced customization for specialized applications.

Instrumentations

The reporting framework was implemented using:

• Varian/Agilent MS Workstation Version 6.5 with MS Data Review and System Control modules.
• Saturn GC/MS Workstation hardware for data acquisition.
• Microsoft Access 2000 for report template development.
• Windows 98/NT/2000 operating environments.

Reference

No external literature references were provided in the source document.