Statistical Differentiation of Baijiu Spirits Using SPME-GCxGC-TOFMS and ChromaTOF Tile Software

Significance of the Topic

Baijiu is the worlds most consumed spirit and its complex production leads to diverse volatile profiles. Reliable differentiation by aroma type and origin supports quality control branding and product development in the alcoholic beverage industry.

Objectives and Study Overview

The study aims to classify ten Baijiu samples from distinct regions using non targeted volatile profiling. Headspace SPME coupled with comprehensive two dimensional gas chromatography and time of flight mass spectrometry were combined with statistical processing to reveal composition differences and aroma markers.

Methodology and Instrumentation

The workflow involves sample dilution to ten volume percent ethanol followed by headspace solid phase microextraction. A dual coating fiber extracts volatile organic compounds during a thirty minute incubation at fifty degrees Celsius. Extracts are desorbed directly into the GCxGC system.

Chromatographic separation is achieved with a first dimension non polar column and a second dimension mid polar column under a modulation period of three seconds. The GC oven temperature ramps from forty to two thirty five degrees Celsius with secondary oven and modulator offsets of five and fifteen degrees respectively. Mass spectral detection covers a mass range of thirty three to three hundred thirty at two hundred spectra per second.

Used Instrumentation

• Headspace SPME fiber DVB CAR PDMS 50/30 μm
• Agilent 8890 gas chromatograph with thermal modulator
• Restek Rxi 5ms and Rxi 17Sil MS columns
• LECO Pegasus BT four dimensional time of flight mass spectrometer
• ChromaTOF Tile statistical data processing software

Main Results and Discussion

Comprehensive GC contour plots demonstrate resolution of co eluting compounds that appear as single peaks in one dimension. Statistical alignment with ChromaTOF Tile combined with principal component analysis enabled grouping of samples by aroma type and region. A feature ranking based on Fisher ratio highlighted key differentiating analytes. One example, 2 pentanone, was identified by mass spectral matching and retention index comparison and correlated strongly with three strong aroma Baijiu samples.

Benefits and Practical Applications

• Enhanced separation power for complex mixtures
• Non targeted workflow suitable for large sample sets
• Rapid class differentiation supporting quality assurance
• Identification of aroma markers for product development

Future Trends and Potential Applications

Advances in automation and data mining are expected to streamline non targeted GCxGC TOFMS analysis. Integration with machine learning could improve feature discovery. The approach may extend to other food beverages and environmental studies requiring detailed volatile profiling.

Conclusion

The combination of HS SPME GCxGC TOFMS with tile based statistical processing provides a straightforward and effective method for differentiating Baijiu spirits by aroma profile. The non targeted strategy and feature ranking deliver actionable insights for quality control and product innovation.

References

1. He X Jelen HH 2021 Comprehensive two dimensional gas chromatography time of flight mass spectrometry in conventional and reversed column configuration for the investigation of Baijiu aroma types and regional origin Journal of Chromatography A 1636 461774