Full-Scan Fragmentation Options for the Detection of Food Contaminants by an Affordable LC-Q-Orbitrap MS

Importance of the Topic

The detection of a wide range of food contaminants, including pesticides, mycotoxins and veterinary drugs, is critical to ensure food safety and regulatory compliance. Traditional triple-quadrupole methods face limitations when screening hundreds of analytes, making high-resolution accurate mass (HRAM) full-scan approaches increasingly valuable for comprehensive non-targeted and retrospective analyses.

Objectives and Study Overview

This study compares two full mass-range fragmentation modes—All-Ion Fragmentation (AIF) and variable Data-Independent Acquisition (vDIA)—on a quadrupole-Orbitrap platform. It aims to evaluate sensitivity, selectivity, compliance with SANCO guidelines (12571/2013) and the potential for routine screening of 37 representative contaminants in diverse food matrices.

Methodology and Instrumentation

The sample preparation followed a modified QuEChERS workflow, adjusting extract concentrations for matrices (apple, chicken liver, wheat, compound feed, food supplements) and diluting final extracts 1:1 with water. Chromatographic separation employed a C18 column (100×3 mm, 3 µm) on a Thermo Scientific UltiMate 3000 UHPLC with a water/methanol gradient containing 0.1% formic acid and 2 mM ammonium formate. Detection used a Thermo Scientific Q Exactive Focus mass spectrometer with heated electrospray ionization (HESI-II). Full-scan and fragmentation events were set at stepped collision energies (30 and 80 NCE). Data processing utilized Thermo TraceFinder software with identification criteria of one precursor and one fragment ion within ±5 ppm and ±0.5 min retention time tolerance.

Key Results and Discussion

Comparative extracted ion chromatograms demonstrated that vDIA improved signal intensity and reduced spectral interferences compared to AIF, while maintaining sufficient data points per peak. The automated detection of a 37-compound panel across five matrices at four concentration levels showed that vDIA consistently identified more compounds, particularly at low ng/g levels. Blank matrix screens revealed zero false positives, underscoring the robustness of software-based verification.

Benefits and Practical Applications

The vDIA approach combines high sensitivity, selectivity and compliance with regulatory identification requirements, enabling simultaneous targeted quantification and extended non-targeted screening in a single run. Its minimal false-detect rate and streamlined data review workflow make it well suited for routine food safety testing in regulatory and industrial laboratories.

Future Trends and Potential Applications

Emerging trends include the integration of advanced acquisition schemes, machine learning–driven spectral deconvolution and expanded compound databases for comprehensive surveillance. Further developments may focus on real-time data processing and the application of HRAM full-scan workflows to increasingly complex matrices and novel contaminants.

Conclusion

The study demonstrates that variable data-independent acquisition on a Q-Orbitrap platform offers superior sensitivity, selectivity and non-targeted screening capabilities compared to conventional AIF. This method meets regulatory guidelines and is highly adaptable for routine analysis of food contaminants.

References

1. Scheibner O, Kellmann M, Yang C, Bromirski M. Variable Data-Independent Acquisition (vDIA) Delivers High Selectivity and Sensitivity in Combined Targeted and Untargeted Analyses for Small Molecules. Thermo Scientific Technical Note 64283; 2014.