GC-TOFMS for Fast Targeted Allergen Screening and Non-Targeted Characterization for Personal Care Products

Significance of the Topic

Personal care products such as perfumes contain numerous fragrance compounds, some of which can provoke allergic reactions in sensitive individuals. Regulatory frameworks like the European Cosmetics Directive mandate labeling of specific contact allergens above defined thresholds. Traditional screening methods tend to be time-consuming, often requiring 20–50 minutes per analysis. A streamlined, high-throughput approach that combines accurate quantification of regulated allergens with broader chemical profiling is therefore highly desirable for industry laboratories focused on product safety, quality control, and compliance.

Objectives and Overview

This study presents a rapid gas chromatography–time-of-flight mass spectrometry (GC-TOFMS) method using LECO’s Pegasus® BT platform. The primary aims are:

• To develop a sub-5-minute separation and quantification protocol for a panel of 25 regulated contact allergens.
• To demonstrate simultaneous non-targeted chemical characterization within the same data acquisition.
• To apply the method to eight commercial perfume and cologne samples, assessing allergen levels and uncovering additional aroma compounds.

Methodology

Calibration standards were prepared from a certified fragrance allergen mix at concentrations spanning 100 ppb to 100 ppm. Dilution and a 100:1 split injection provided an effective range of 1 ppb to 1 ppm on-column. Commercial perfume samples were diluted tenfold to align with the calibration range. Chromatographic separation employed a short, narrow-bore column (Rxi-17Sil MS, 9.4 m × 0.18 mm i.d., 0.18 µm film) and a rapid oven temperature program (100 °C hold for 0.1 min, ramp at 40 °C/min to 300 °C). Automated peak deconvolution within ChromaTOF software resolved coeluting analytes and matrix interferences. Mass spectra were collected over m/z 35–650 at 20 spectra/s.

Used Instrumentation

• Agilent 7890 GC with LECO L-PAL3 autosampler
• Rxi-17Sil MS column, 9.4 m × 0.18 mm i.d., 0.18 µm film (Restek)
• LECO Pegasus BT TOFMS
• Helium carrier gas at 1.0 mL/min
• Inlet at 250 °C with 100:1 split
• Transfer line at 300 °C; ion source at 250 °C

Main Results and Discussion

Calibration curves for all target allergens exhibited excellent linearity (average R > 0.999). The rapid GC program delivered complete elution of 25 analytes in under 5 minutes. Automated deconvolution effectively separated coeluted pairs, such as geraniol and an internal standard, and disentangled matrix interferences. Application to eight commercial fragrances identified multiple allergens above the 10 ppm reporting threshold, with concentration results matching label declarations where available. Non-targeted processing revealed hundreds of additional peaks, enabling tentative identification of coeluting aroma compounds such as citronellyl butyrate, cedrol, and α-terpineol.

Benefits and Practical Applications

• High sample throughput: sub-5-minute runs accelerate allergen screening workflows.
• Regulatory compliance: reliable quantification supports accurate product labeling.
• Comprehensive profiling: non-targeted data mining enhances understanding of overall fragrance composition.
• Automated data processing: deconvolution simplifies analysis of complex coelutions and matrix effects.

Future Trends and Applications

Ongoing developments may include integrating GC-TOFMS screening with data-driven tools for aroma fingerprinting, expanding the target list to emerging sensitizers, and combining high-resolution separation techniques for even greater compound coverage. Machine learning‐based spectral deconvolution and cross-platform data sharing could further streamline allergen surveillance and product development in the cosmetics industry.

Conclusion

The presented GC-TOFMS approach on the Pegasus BT platform enables rapid, accurate screening of regulated contact allergens in perfumes, alongside rich non-targeted chemical characterization. Its high linearity, efficient deconvolution, and sub-5-minute run times offer a powerful tool for quality control, regulatory compliance, and broader flavor and fragrance research.

References

• Yeung B.C.L., Humston-Fulmer E.M., Binkley J.E., Fell L.M., Kelly C.N., Alonso D.E. GC-TOFMS for Fast Targeted Allergen Screening and Non-Targeted Characterization for Personal Care Products. LECO Corporation, St. Joseph, MI.