The power of combining MS and NMR in biochemometrics: Identification of bioactives from Buddleja officinalis Maxim. flowers

The biological testing of natural extracts containing hundreds of constituents has always been a prolific yet challenging approach to identify bioactive natural compounds. In recent years, sophisticated biochemometric tools have emerged as strategy to unravel bioactive constituents from multi-component mixtures. This computer-assisted method is based on the correlation of bioactivity with chemical features. MS- and NMR-based biochemometric approaches are both well-established, but the potential of a combined approach is rarely realized. Hence, a combined MS- and NMR-based biochemometric workflow was established to determine the strengths and limitations of both methods in regards to biochemometrical analysis. For that purpose, a bioactive flower extract of Buddleja officinalis Maxim. was selected as illustrative example, previously studied in relation to dry eye disease [ 1 ]. The biochemometric analysis was performed according to the established ELINA workflow [ 2 ], starting with the microfractionation of the bioactive extract followed by their biological testing as well as recording of their 1 H NMR and LC-MS 2 data. In addition to the NMR-based analysis already implemented in the ELINA workflow [ 2 ], a new and complementary MS-based biochemometric approach integrating molecular networking was developed [ 3 ]. The biochemometric results of both approaches were combined streamlining the identification of the bioactive compounds. As a result, the antioxidant and cytotoxic constituents of the investigated extract could unambiguously be unraveled. Thereby, this work highlights the complementarity of MS and NMR facilitating the identification of bioactive natural compounds form multi-component mixtures. Publication History Article published online: 05 March 2026 © 2026. Thieme. All rights reserved. Georg Thieme Verlag KG Oswald-Hesse-Straße 50, 70469 Stuttgart, Germany