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Anal Bioanal Chem

Title:		Gas-phase volatilomic approaches for quality control of brewing hops based on simultaneous GC-MS-IMS and machine learning
Author(s):		Brendel R; Schwolow S; Rohn S; Weller P;
Address:		"Institute for Instrumental Analytics and Bioanalytics, Mannheim University of Applied Sciences, Paul-Wittsack-Strasse 10, 68163, Mannheim, Germany. Institute of Food Chemistry, Hamburg School of Food Science, University of Hamburg, Grindelallee 117, 20146, Hamburg, Germany. Institute for Instrumental Analytics and Bioanalytics, Mannheim University of Applied Sciences, Paul-Wittsack-Strasse 10, 68163, Mannheim, Germany. p.weller@hs-mannheim.de"
Journal Title:		Anal Bioanal Chem
Year:		2020
Volume:		20200804
Issue:		26
Page Number:		7085 - 7097
DOI:		10.1007/s00216-020-02842-y
ISSN/ISBN:		1618-2650 (Electronic) 1618-2642 (Print) 1618-2642 (Linking)
Abstract:		"For the first time, a prototype HS-GC-MS-IMS dual-detection system is presented for the analysis of volatile organic compounds (VOCs) in fields of quality control of brewing hop. With a soft ionization and drift time-based ion separation in IMS and a hard ionization and m/z-based separation in MS, substance identification in the case of co-elution was improved, substantially. Machine learning tools were used for a non-targeted screening of the complex VOC profiles of 65 different hop samples for similarity search by principal component analysis (PCA) followed by hierarchical cluster analysis (HCA). Partial least square regression (PLSR) was applied to investigate the observed correlation between the volatile profile and the alpha-acid content of hops and resulted in a standard error of prediction of only 1.04% alpha-acid. This promising volatilomic approach shows clearly the potential of HS-GC-MS-IMS in combination with machine learning for the enhancement of future quality assurance of hops. Graphical abstract"
Keywords:		*Fermentation Gas Chromatography-Mass Spectrometry/*methods *Humulus Ion Mobility Spectrometry/*methods *Machine Learning Principal Component Analysis *Quality Control Reproducibility of Results Solid Phase Microextraction/methods Volatile Organic Compoun;
Notes:		"MedlineBrendel, Rebecca Schwolow, Sebastian Rohn, Sascha Weller, Philipp eng Germany 2020/08/06 Anal Bioanal Chem. 2020 Oct; 412(26):7085-7097. doi: 10.1007/s00216-020-02842-y. Epub 2020 Aug 4"