Identification and quantification of dandelion metabolites by NMR for the characterization and differentiation of dandelion germplasm

Dandelion is an herb known for various pharmacological properties. The Russian dandelion ( Taraxacum koksaghyz ) produces natural rubber of a suitable quality in its root system and is thus an alternative to traditional rubber supply from the rubber tree. Efforts are being made to hybridize this plant species with the common dandelion ( Taraxacum officinale) to increase the root yield. Nuclear magnetic resonance (NMR) spectroscopy has a wide range of applications as it allows the simultaneous detection of a variety of metabolites, thereby becoming a powerful tool in metabolomics. In this study, we use NMR-based metabolomics to investigate the metabolic profile of the two dandelion species Taraxacum koksaghyz and Taraxacum officinale as an initial step toward identifying characteristic profiles as a basis for biomarker discovery and provide the first comprehensive aqueous 1 H NMR metabolomic comparison across leaf and root organs of both species. The data set included 100 Taraxacum koksaghyz and 94 Taraxacum officinale leaf samples as well as 43 Taraxacum koksaghyz and 85 Taraxacum officinale root samples. In the 1D 1 H NMR spectra, we identified and quantified 56 metabolites including nine compounds not previously reported in either Taraxacum species. Subsequently, we coupled the metabolite results with multivariate statistics, which reveal distinct metabolic fingerprints, highlighting variations within the dandelion species and plant organs. Organ type emerged as the primary determinant of metabolic variation, with species-specific differences most prominent in roots. This establishes baseline NMR profiles essential for rubber breeding biomarker discovery, underscoring NMR's utility in dandelion metabolomics and deepening understanding of their organ-specific metabolism.