Journal
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
Volume 412, Issue 26, Pages 7085-7097Publisher
SPRINGER HEIDELBERG
DOI: 10.1007/s00216-020-02842-y
Keywords
Simultaneous HS-GC-MS-IMS; Machine learning; Volatilomics; Brewing hops; Quality control; Partial least square regression (PLSR)
Funding
- Projekt DEAL
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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.
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