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J Chromatogr A

Title:		Adding extra-dimensions to hazelnuts primary metabolome fingerprinting by comprehensive two-dimensional gas chromatography combined with time-of-flight mass spectrometry featuring tandem ionization: Insights on the aroma potential
Author(s):		Rosso MC; Mazzucotelli M; Bicchi C; Charron M; Manini F; Menta R; Fontana M; Reichenbach SE; Cordero C;
Address:		"Dipartimento di Scienza e Tecnologia del Farmaco, Universita degli Studi di Torino, Via Pietro Giuria 9, I-10125 Torino 6707172, Italy. Soremartec Italia Srl, Ferrero Group, Alba (CN), Italy. Computer Science and Engineering Department, University of Nebraska - Lincoln, NE, USA; GC Image LCC, Lincoln, NE, USA. Dipartimento di Scienza e Tecnologia del Farmaco, Universita degli Studi di Torino, Via Pietro Giuria 9, I-10125 Torino 6707172, Italy. Electronic address: chiara.cordero@unito.it"
Journal Title:		J Chromatogr A
Year:		2020
Volume:		20191126
Issue:
Page Number:		460739 -
DOI:		10.1016/j.chroma.2019.460739
ISSN/ISBN:		1873-3778 (Electronic) 0021-9673 (Linking)
Abstract:		"The information potential of comprehensive two-dimensional gas chromatography combined with time of flight mass spectrometry (GC x GC-TOFMS) featuring tandem hard (70 eV) and soft (12 eV) electron ionization is here applied to accurately delineate high-quality hazelnuts (Corylus avellana L.) primary metabolome fingerprints. The information provided by tandem signals for untargeted and targeted 2D-peaks is examined and exploited with pattern recognition based on template matching algorithms. EI-MS fragmentation pattern similarity, base-peak m/z values at the two examined energies (i.e., 12 and 70 eV) and response relative sensitivity are adopted to evaluate the complementary nature of signals. As challenging bench test, the hazelnut primary metabolome has a large chemical dimensionality that includes various chemical classes such as mono- and disaccharides, amino acids, low-molecular weight acids, and amines, further complicated by oximation/silylation to obtain volatile derivatives. Tandem ionization provides notable benefits including larger relative ratio of structural informing ions due to limited fragmentation at low energies (12 eV), meaningful spectral dissimilarity between 12 and 70 eV (direct match factor values range 222-783) and, for several analytes, enhanced relative sensitivity at lower energies. The complementary information provided by tandem ionization is exploited by untargeted/targeted (UT) fingerprinting on samples from different cultivars and geographical origins. The responses of 138 UT-peak-regions are explored to delineate informative patterns by univariate and multivariate statistics, providing insights on correlations between known precursors and (key)-aroma compounds and potent odorants. Strong positive correlations between non-volatile precursors and odorants are highlighted with some interesting linear trends for: 3-methylbutanal with isoleucine (R(2) 0.9284); 2,3-butanedione/2,3-pentanedione with monosaccharides (fructose/glucose derivatives) (R(2) 0.8543 and 0.8860); 2,5-dimethylpyrazine with alanine (R(2) 0.8822); and pyrroles (1H-pyrrole, 3-methyl-1H-pyrrole, and 1H-pyrrole-2-carboxaldehyde) with ornithine and alanine derivatives (R(2) 0.8604). The analytical work-flow provides a solid foundation for a new strategy for hazelnuts quality assessment because aroma potential could be derived from precursors' chemical fingerprints"
Keywords:		Corylus/*chemistry Food Analysis/*methods *Gas Chromatography-Mass Spectrometry *Metabolome Odorants/analysis Tandem Mass Spectrometry Volatile Organic Compounds/analysis Aroma potential Comprehensive two-dimensional gas chromatography High quality hazeln;
Notes:		"MedlineRosso, Marta Cialie Mazzucotelli, Maria Bicchi, Carlo Charron, Melanie Manini, Federica Menta, Roberto Fontana, Mauro Reichenbach, Stephen E Cordero, Chiara eng Netherlands 2019/12/05 J Chromatogr A. 2020 Mar 15; 1614:460739. doi: 10.1016/j.chroma.2019.460739. Epub 2019 Nov 26"