Optimization of headspace high-capacity tool coupled to two-dimensional gas chromatography–mass spectrometry for mapping the volatile organic compounds of raw pistachios. A proof-of-concept on the classification ability by geographic origin - 2024
Optimization of headspace high-capacity tool coupled to two-dimensional gas chromatography–mass spectrometry for mapping the volatile organic compounds of raw pistachios. A proof-of-concept on the classification ability by geographic origin
High Capacity Tools; GCxGC-MS; VOCs; Design of Experiment; Raw pistachios; Geographic origin; Classification
Abstract :
[en] An optimized procedure for extracting and analyzing raw pistachio volatiles was developed through headspace sampling with high-capacity tools and subsequent analysis using comprehensive two-dimensional gas chromatography coupled with mass spectrometry. The examination of 18 pistachio samples belonging to different geographic areas led to the identification of a set of 99 volatile organic compounds (VOCs). Molecules were putatively identified using linear retention index, mass spectra similarity, and two-dimensional plot location. The impact of preprocessing and processing techniques on the aligned data matrix from a set of samples of different geographical origins, after removing contaminants, was evaluated. The combination of scaling with log-transformation, normalization with z-score, and data reduction with random forest machine learning algorithm generated a panel of 16 discriminatory VOC molecules. As a proof of concept, raw pistachios' VOC profile was employed for the first time to tentatively classify them based on their geographical origin.
Purcaro, Giorgia ; Université de Liège - ULiège > TERRA Research Centre > Chemistry for Sustainable Food and Environmental Systems (CSFES)
Beccaria, Marco ; Université de Liège - ULiège > Molecular Systems (MolSys)
Language :
English
Title :
Optimization of headspace high-capacity tool coupled to two-dimensional gas chromatography–mass spectrometry for mapping the volatile organic compounds of raw pistachios. A proof-of-concept on the classification ability by geographic origin
Acree, T., Heinrich, A., Flavornet and human odor space. https://www.flavornet.org/, 2004.
Amaratunga, D., Cabrera, J., Analysis of data from viral DNA microchips. Journal of the American Statistical Association 96:456 (2001), 1161–1170, 10.1198/016214501753381814.
Aspromonte, J., Mascrez, S., Eggermont, D., Purcaro, G., Solid-phase microextraction coupled to comprehensive multidimensional gas chromatography for food analysis. Analytical and Bioanalytical Chemistry 2023 (2023), 1–26, 10.1007/S00216-023-05048-0.
Beccaria, M., Bobak, C., Maitshotlo, B., Mellors, T.R., Purcaro, G., Franchina, F.A., Hill, J.E., Exhaled human breath analysis in active pulmonary tuberculosis diagnostics by comprehensive gas chromatography-mass spectrometry and chemometric techniques. Journal of Breath Research, 13(1), 2018, 016005, 10.1088/1752-7163/AAE80E.
Beccaria, M., Zou, Y., Stefanuto, P.H., Siqueira, A.L.M., Maniquet, A., Piparo, M., Focant, J.F., Deeper investigation of oxygen-containing compounds in oleaginous feedstock (animal fat) by preparative column chromatography and comprehensive two-dimensional gas chromatography coupled with high-resolution time-of-flight mass spectrometry. Talanta, 238, 2022, 123019, 10.1016/J.TALANTA.2021.123019.
Bolstad, B.M., Irizarry, R.A., Åstrand, M., Speed, T.P., A comparison of normalization methods for high density oligonucleotide array data based on variance and bias. Bioinformatics 19:2 (2003), 185–193, 10.1093/BIOINFORMATICS/19.2.185.
Boncan, D.A.T., Tsang, S.S.K., Li, C., Lee, I.H.T., Lam, H.M., Chan, T.F., Hui, J.H.L., Terpenes and Terpenoids in plants: Interactions with environment and insects. International Journal of Molecular Sciences 21:19 (2020), 1–19, 10.3390/IJMS21197382.
Boukid, F., Abbattangelo, S., Carini, E., Marseglia, A., Caligiani, A., Vittadini, E., Geographical origin discrimination of pistachio (Pistacia vera L.) through combined analysis of physical and chemical features. European Food Research and Technology 245:1 (2019), 143–150, 10.1007/S00217-018-3146-9/FIGURES/4.
Bouwmeester, H., Schuurink, R.C., Bleeker, P.M., Schiestl, F., The role of volatiles in plant communication. The Plant Journal, 100(5), 2019, 892, 10.1111/TPJ.14496.
Breiman, L., Random forests. Machine Learning 45:1 (2001), 5–32, 10.1023/A:1010933404324/METRICS.
Cabezas, L.M.C., Izbicki, R., Stern, R.B., Hierarchical clustering: Visualization, feature importance and model selection. Applied Soft Computing, 141, 2023, 110303, 10.1016/J.ASOC.2023.110303.
De Flaviis, R., Sacchetti, G., Mastrocola, D., Wheat classification according to its origin by an implemented volatile organic compounds analysis. Food Chemistry, 341, 2021, 128217, 10.1016/J.FOODCHEM.2020.128217.
Eggermont, D., Spadafora, N.D., Aspromonte, J., Pellegrino, R., Purcaro, G., Exploring different high-capacity tools and extraction modes to characterize the aroma of brewed coffee. Analytical and Bioanalytical Chemistry 415:18 (2023), 4501–4510, 10.1007/s00216-023-04654-2.
Eggermont, D., Spadafora, N.D., Aspromonte, J., Purcaro, G., Unraveling the impact of the capsule material on the aroma of brewed coffee by headspace analysis using a HiSorb probe followed by reverse fill/flush flow modulation GC×GC-MS. Analytical and Bioanalytical Chemistry 415:13 (2023), 2511–2521, 10.1007/s00216-022-04457-x.
Elia, S., Stylianou, M., Agapiou, A., Combined EC/EO processes for treating goat cheese whey wastewater. Sustainable Chemistry and Pharmacy, 32, 2023, 100963, 10.1016/J.SCP.2022.100963.
Elloumi, O., Fki, M., Benmoussa, H., Feki, M., Ben Mimoun, M., Ghrab, M., Agro-climatic requirements and reproductive potentials of pistachio pollinator specimens grown in warm area in North Africa. Scientia Horticulturae, 325, 2024, 112649, 10.1016/J.SCIENTA.2023.112649.
Fruits and Nuts, Kole, C., (eds.) Fruits and nuts, 2007, Springer, Berlin Heidelberg, 10.1007/978-3-540-34533-6.
Georgiadou, M., Gardeli, C., Komaitis, M., Tsitsigiannis, D.I., Paplomatas, E.J., Sotirakoglou, K., Yanniotis, S., Volatile profiles of healthy and aflatoxin contaminated pistachios. Food Research International 74 (2015), 89–96, 10.1016/J.FOODRES.2015.03.021.
Gil-Solsona, R., Raro, M., Sales, C., Lacalle, L., Díaz, R., Ibáñez, M., Hernández, F.J., Metabolomic approach for extra virgin olive oil origin discrimination making use of ultra-high performance liquid chromatography – Quadrupole time-of-flight mass spectrometry. Food Control 70 (2016), 350–359, 10.1016/J.FOODCONT.2016.06.008.
Güler, Z., Dursun, A., Türkmen, D., Comparison of pistachio (Pistacia vera L.) kernel volatile compounds of “Siirt”, “Uzun” and “Kirmizi” grown in Turkey: Effect of traditional and industrial in-shell roasting. Journal of Food Process Engineering, 45(2), 2022, e13957, 10.1111/JFPE.13957.
Hammouri, H.M., Sabo, R.T., Alsaadawi, R., Kheirallah, K.A., Handling skewed data: A comparison of two popular methods. Applied sciences, 10(18), 2020, 6247, 10.3390/APP10186247.
Hicks, S.C., Irizarry, R.A., Quantro: A data-driven approach to guide the choice of an appropriate normalization method. Genome Biology 16:1 (2015), 1–8, 10.1186/s13059-015-0679-0.
Hojjati, M., Calín-Sánchez, Á., Razavi, S.H., Carbonell-Barrachina, Á.A., Effect of roasting on colour and volatile composition of pistachios (Pistacia vera L.). International Journal of Food Science & Technology 48:2 (2013), 437–443, 10.1111/J.1365-2621.2012.03206.X.
Kalogiouri, N.P., Manousi, N., Klaoudatos, D., Spanos, T., Topi, V., Zachariadis, G.A., Rare earths as authenticity markers for the discrimination of Greek and Turkish pistachios using elemental metabolomics and Chemometrics. Foods, 10(2), 2021, 349, 10.3390/FOODS10020349.
Kashaninejad, M., Tabil, L.G., Pistachio (Pistacia vera L.). Postharvest Biology and Technology of Tropical and Subtropical Fruits 4 (2011), 218–247e, 10.1533/9780857092618.218.
Kendirci, P., Tomris, Onoğur, A., Altu, T., Gur, O., Investigation of volatile compounds and characterization of flavor profiles of fresh pistachio nuts (Pistacia vera L.). International Journal of Food Properties 14:2 (2011), 319–330, 10.1080/10942910903177830.
Kolb, B., Ettre, L.S., Static headspace gas chromatography - theory and practice - Kobb, Ettre. 2006 2nd ed.
Lenzi, A., Biagini, D., Ghimenti, S., Vivaldi, F.M., Salvo, P., Di Francesco, F., Lomonaco, T., HiSorb sorptive extraction for determining salivary short chain fatty acids and hydroxy acids in heart failure patients. Journal of Chromatography B, 1228, 2023, 123826, 10.1016/J.JCHROMB.2023.123826.
Lytou, A.E., Panagou, E.Z., Nychas, G.J.E., Volatilomics for food quality and authentication. Current Opinion in Food Science 28 (2019), 88–95, 10.1016/J.COFS.2019.10.003.
Mandalari, G., Barreca, D., Gervasi, T., Roussell, M.A., Klein, B., Feeney, M.J., Carughi, A., Pistachio nuts (Pistacia vera L.): Production, nutrients, bioactives and novel health effects. Plants, 11(1), 2021, 18, 10.3390/PLANTS11010018.
Mannino, G., Gentile, C., Maffei, M.E., Chemical partitioning and DNA fingerprinting of some pistachio (Pistacia vera L.) varieties of different geographical origin. Phytochemistry 160 (2019), 40–47, 10.1016/J.PHYTOCHEM.2019.01.010.
Marrubini, G., Dugheri, S., Cappelli, G., Arcangeli, G., Mucci, N., Appelblad, P., Melzi, C., Speltini, A., Experimental designs for solid-phase microextraction method development in bioanalysis: A review. Analytica Chimica Acta 1119 (2020), 77–100, 10.1016/J.ACA.2020.04.012.
Mascrez, S., Aspromonte, J., Spadafora, N.D., Purcaro, G., Vacuum-assisted and multi-cumulative trapping in headspace solid-phase microextraction combined with comprehensive multidimensional chromatography-mass spectrometry for profiling virgin olive oil aroma. Food Chemistry, 442, 2024, 138409, 10.1016/J.FOODCHEM.2024.138409.
Mascrez, S., Purcaro, G., Enhancement of volatile profiling using multiple-cumulative trapping solid-phase microextraction. Consideration on sample volume. Analytica Chimica Acta 1122 (2020), 89–96, 10.1016/J.ACA.2020.05.007.
Medina, S., Perestrelo, R., Santos, R., Pereira, R., Câmara, J.S., Differential volatile organic compounds signatures of apple juices from Madeira Island according to variety and geographical origin. Microchemical Journal, 150, 2019, 104094, 10.1016/J.MICROC.2019.104094.
Ninkuu, V., Zhang, L., Yan, J., Fu, Z., Yang, T., Zeng, H., Biochemistry of terpenes and recent advances in plant protection. International Journal of Molecular Sciences, 22(11), 2021, 10.3390/IJMS22115710.
Noguera-Artiaga, L., Salvador, M.D., Fregapane, G., Collado-González, J., Wojdyło, A., López-Lluch, D., Carbonell-Barrachina, Á.A., Functional and sensory properties of pistachio nuts as affected by cultivar. Journal of the Science of Food and Agriculture 99:15 (2019), 6696–6705, 10.1002/JSFA.9951.
Pawliszyn, J., Theory of solid-phase microextraction. Journal of Chromatographic Science 38:7 (2000), 270–278, 10.1093/CHROMSCI/38.7.270.
Penci, M.C., Martinez, M.L., Fabani, M.P., Feresin, G.E., Tapia, A., Ighani, M., Wunderlin, D.A., Matching changes in sensory evaluation with physical and chemical parameters: A case study: Argentinean pistachio nuts (Pistachia vera L. cv Kerman). Food and Bioprocess Technology 6:12 (2013), 3305–3316, 10.1007/s11947-012-0993-4.
Polari, J.J., Zhang, L., Ferguson, L., Maness, N.O., Wang, S.C., Impact of microclimate on fatty acids and volatile terpenes in “Kerman” and “Golden Hills” pistachio (Pistacia vera) kernels. Journal of Food Science 84:7 (2019), 1937–1942, 10.1111/1750-3841.14654.
Purcaro, G., Stefanuto, P.H., Franchina, F.A., Beccaria, M., Wieland-Alter, W.F., Wright, P.F., Hill, J.E., SPME-GC×GC-TOF MS fingerprint of virally-infected cell culture: Sample preparation optimization and data processing evaluation. Analytica Chimica Acta 1027 (2018), 158–167, 10.1016/J.ACA.2018.03.037.
Rosenkranz, M., Chen, Y., Zhu, P., Vlot, A.C., Volatile terpenes - mediators of plant-to-plant communication. The Plant Journal: For Cell and Molecular Biology 108:3 (2021), 617–631, 10.1111/TPJ.15453.
Roxas, A.A., Marino, G., Avellone, G., Caruso, T., Marra, F.P., The effect of plant water status on the chemical composition of pistachio nuts (Pistacia vera L. cultivar Bianca). Agriculture, 10(5), 2020, 167, 10.3390/AGRICULTURE10050167.
Şahan, A., Bozkurt, H., Effects of harvesting time and irrigation on aroma active compounds and quality parameters of pistachio. Scientia Horticulturae, 261, 2020, 108905, 10.1016/J.SCIENTA.2019.108905.
Sater, H.M., Bizzio, L.N., Tieman, D.M., Muñoz, P.D., A review of the fruit volatiles found in blueberry and other Vaccinium species. Journal of Agricultural and Food Chemistry 68:21 (2020), 5777–5786, 10.1021/ACS.JAFC.0C01445/ASSET/IMAGES/LARGE/JF0C01445_0001.JPEG.
Stilo, F., Liberto, E., Spigolon, N., Genova, G., Rosso, G., Fontana, M., Cordero, C., An effective chromatographic fingerprinting workflow based on comprehensive two-dimensional gas chromatography – Mass spectrometry to establish volatiles patterns discriminative of spoiled hazelnuts (Corylus avellana L.). Food Chemistry, 340, 2021, 128135, 10.1016/J.FOODCHEM.2020.128135.
Valdés García, A., Sánchez Romero, R., Juan Polo, A., Prats Moya, S., Pérez Maestre, S.E., Beltrán Sanahuja, A., Volatile profile of nuts, key odorants and analytical methods for quantification. Foods, 10(7), 2021, 1611, 10.3390/FOODS10071611.
van Vorstenbosch, R., Mommers, A., Pachen, D., van Schooten, F.J., Smolinska, A., The optimization and comparison of two high-throughput faecal headspace sampling platforms: The microchamber/thermal extractor and hi-capacity sorptive extraction probes (HiSorb). Journal of Breath Research, 18(2), 2024, 026007, 10.1088/1752-7163/AD2002.
Wang, B., Fang, A., Heim, J., Bogdanov, B., Pugh, S., Libardoni, M., Zhang, X., DISCO: Distance and spectrum correlation optimization alignment for two-dimensional gas chromatography time-of-flight mass spectrometry-based metabolomics. Analytical Chemistry 82:12 (2010), 5069–5081, 10.1021/AC100064B/ASSET/IMAGES/LARGE/AC-2010-00064B_0010.JPEG.
Wei, X., Shi, X., Kim, S., Zhang, L., Patrick, J.S., Binkley, J., Zhang, X., Data preprocessing method for liquid chromatography-mass spectrometry based metabolomics. Analytical Chemistry 84:18 (2012), 7963–7971, 10.1021/AC3016856/SUPPL_FILE/AC3016856_SI_001.PDF.
Wilson, J.S., Petino, G., Knudsen, D.C., Geographic context of the green pistachio of Bronte, a protected designation of origin product. Journal of Maps 14:2 (2018), 144–150, 10.1080/17445647.2018.1438318.
Zakaria, S.R., Saim, N., Osman, R., Haiyee, Z.A., Juahir, H., Combination of sensory, chromatographic, and Chemometrics analysis of volatile organic compounds for the discrimination of authentic and unauthentic Harumanis mangoes. Molecules, 23(9), 2018, 2365, 10.3390/MOLECULES23092365.
Zhang, Z., Li, G., A review of advances and new developments in the analysis of biological volatile organic compounds. Microchemical Journal 95:2 (2010), 127–139, 10.1016/J.MICROC.2009.12.017.
Zhao, Y., Wong, L., Goh, W., Bin, W., How to do quantile normalization correctly for gene expression data analyses. Scientific Reports 10:1 (2020), 1–11, 10.1038/s41598-020-72664-6.
