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Publikationen - Natur- und Wirkstoffchemie

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Farag, M. A.; Mahrous, E. A.; Lübken, T.; Porzel, A.; Wessjohann, L. A. Classification of commercial cultivars of Humulus lupulus L. (hop) by chemometric pixel analysis of two dimensional nuclear magnetic resonance spectra Metabolomics 10, 21–32, (2014) DOI: 10.1007/s11306-013-0547-4

The development of fast and effective spectroscopic methods that can detect most compounds in an untargeted manner is of increasing interest in plant extracts fingerprinting or profiling projects. Metabolite fingerprinting by nuclear magnetic resonance (NMR) is a fast growing field which is increasingly applied for quality control of herbal products, mostly via 1D 1H NMR coupled to multivariate data analysis. Nevertheless, signal overlap is a common problem in 1H NMR profiles that hinders metabolites identification and results in incomplete data interpretation. Herein, we introduce a novel approach in coupling 2D NMR datasets with  principal component analysis (PCA) exemplified for hop resin classification. Heteronuclear multiple bond correlation (HMBC) profile maps of hop resins (Humulus lupulus) were generated for a comparative study of 13 hop cultivars. The method described herein combines  reproducible metabolite fingerprints with a minimal sample preparation effort and an experimental time of ca. 28 min per sample, comparable to that of a standard HPLC run. Moreover, HMBC spectra provide not only unequivocal assignment of hop major secondary metabolites, but also allow to identify several isomerization and degradation products of hop bitter acids including the sedative principal of hop (2-methylbut-3-en-2-ol). We do believe that combining 2D NMR datasets to chemometrics, i.e. PCA, has great potential for applicationin other plant metabolome projects of (commercially relevant) nutraceuticals and or herbal drugs.

Wessjohann, L.A.; Voigt, B.; Rivera, D.G. Diversity oriented one-pot synthesis of complex macrocycles: very large steroid-peptoid hybrids from multiple multicomponent reactions including bifunctional building blocks Angew. Chem. Int. Ed. Engl 44, 4785-4790, (2005)

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