Can Volatiles Fingerprints be an Alternative to Isotope Ratio Mass Spectrometry in the Botanical Origin Determination of Spirits?
Xi HeKrystyna GbiorczykHenryk H JeleńPublished in: Journal of agricultural and food chemistry (2023)
Mass spectrometry based quasi-electronic nose using solid-phase microextraction to introduce volatiles directly to mass spectrometer without chromatographic separation (HS-SPME-MS) was used to discriminate 45 raw spirits produced from C3 (potato, rye, wheat) and C4 (corn, sorghum) plants. The samples were also subjected to isotope ratio mass spectrometry (IRMS), which unequivocally distinguished C3 from C4 samples; however, no clear differentiation was observed for C3 samples. On the contrary, HS-SPME-MS, which uses unresolved volatile compounds "fingerprints" in a form of ions of a given m / z range and various intensities provided excellent sample classification and prediction after OPLS-DA data processing verified also by the artificial neural network (ANN).
Keyphrases
- mass spectrometry
- gas chromatography
- liquid chromatography
- neural network
- gas chromatography mass spectrometry
- high resolution
- tandem mass spectrometry
- high performance liquid chromatography
- capillary electrophoresis
- solid phase extraction
- simultaneous determination
- machine learning
- multiple sclerosis
- deep learning
- ms ms
- big data
- molecularly imprinted