Direct MS Screening

Importance of the Topic

Rapid and reliable screening of chemical substances is critical across fields such as food safety, environmental monitoring, security and process control. Traditional mass spectrometry workflows often require extensive sample preparation, specialized consumables, or offline separation steps that limit throughput and delay decision making. The SICRIT® soft ionization technology directly addresses these challenges by enabling ambient, high-sensitivity ionization of solids, liquids and gases without fragmentation or consumables.

Objectives and Study Overview

This whitepaper presents an evaluation of the SICRIT® (Soft Ionization by Chemical Reaction In Transfer) source for both qualitative and quantitative mass spectrometry screening. Key goals include comparison with established ambient methods (ASAP, DART), demonstration of non-target and targeted analyses across diverse sample types (explosives, PFCA in textiles, aroma compounds, pesticides) and integration into an automated workflow combining direct screening and chromatographic confirmation.

Methodology

SICRIT® employs a patented concentric dielectric barrier discharge in a flow-through chamber mounted directly at the atmospheric pressure inlet of a mass spectrometer. Ionization occurs during sample transfer by proton transfer and UV-assisted processes under soft conditions, minimizing fragmentation. For quantification, a GC-SPME module or liquid infusion can be combined with triple-quadrupole or high-resolution MS detectors. Online process monitoring is demonstrated using heated support gas and a Thermo Fisher LTQ Orbitrap XL.

Instrumentation Used

• Plasmion SICRIT® flow-through DBD ion source
• Thermo Fisher LTQ Orbitrap XL high-resolution mass spectrometer
• Agilent 8860 gas chromatograph with SICRIT® GC/SPME module
• PAL RTC autosampler for SPME, headspace and liquid injection
• Triple quadrupole LC-MS system for multiple reaction monitoring

Main Results and Discussion

Explosive compounds such as TATP and FOX-7 were detected within seconds by recording ammoniated and nitrate adduct ions without sample preparation. PFCA screening on textile coatings identified C3–C8 perfluorinated acids as deprotonated ions directly from solid samples. Non-target HRMS analysis of a single coffee bean revealed over 500 aroma compounds, including caffeine and vanillin, enabling real-time monitoring of roasting profiles and flavour marker trends. Quantitative SPME-SICRIT®-MS assays for pesticides in soil and water achieved low-ppt detection limits, linear dynamic ranges spanning two orders of magnitude and intra-day precision below 10 % for mid-range standards. Wastewater screening uncovered both targeted analytes and unexpected contaminants in a single run. Finally, an automated two-step workflow combined direct infusion screening with subsequent GC-MS analysis for positive samples, reducing instrument time and manual handling.

Benefits and Practical Applications

• No sample preparation, consumables or fragmentation: ideal for rapid contamination checks and process monitoring.
• Broad analyte coverage via simultaneous soft ionization mechanisms.
• Flexibility to couple with GC, LC, SFC or direct infusion on existing MS platforms.
• High throughput screening with optional quantification in a single instrument setup.
• Automated workflows save time and reduce operator error in routine quality control.

Future Trends and Potential Applications

Advances may include miniaturized ambient ion sources for field deployable MS, integration with AI-based non-target data analysis pipelines, expansion to imaging mass spectrometry and real-time process analytics in manufacturing. Further refinement of combined GC-MS and direct screening platforms could enable regulatory compliance monitoring with minimal sample handling.

Conclusion

The SICRIT® ionization source offers a universal solution for both qualitative screening and quantitative analysis within a single mass spectrometry setup. By simplifying sample handling, extending analyte range and supporting multiple coupling strategies, it delivers faster, more sensitive and cost-effective workflows for a wide spectrum of routine and research-driven applications.