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Wahman, R.* ; Moser, S.* ; Bieber, S.* ; Cruzeiro, C. ; Schröder, P. ; Gilg, A.* ; Lesske, F.* ; Letzel, T.*

Untargeted analysis of Lemna minor Metabolites: Workflow and prioritization strategy comparing highly confident features between different mass spectrometers.

Metabolites 11:832 (2021)
Publ. Version/Full Text Research data DOI
Open Access Gold
Creative Commons Lizenzvertrag
Metabolomics approaches provide a vast array of analytical datasets, which require a comprehensive analytical, statistical, and biochemical workflow to reveal changes in metabolic profiles. The biological interpretation of mass spectrometric metabolomics results is still obstructed by the reliable identification of the metabolites as well as annotation and/or classification. In this work, the whole Lemna minor (common duckweed) was extracted using various solvents and analyzed utilizing polarity-extended liquid chromatography (reversed-phase liquid chromatography (RPLC)-hydrophilic interaction liquid chromatography (HILIC)) connected to two time-of-flight (TOF) mass spectrometer types, individually. This study (introduces and) discusses three relevant topics for the untargeted workflow: (1) A comparison study of metabolome samples was performed with an untargeted data handling workflow in two different labs with two different mass spectrometers using the same plant material type. (2) A statistical procedure was observed prioritizing significant detected features (dependent and independent of the mass spectrometer using the predictive methodology Orthogonal Partial Least Squares-Discriminant Analysis (OPLS-DA). (3) Relevant features were transferred to a prioritization tool (the FOR-IDENT platform (FI)) and were compared with the implemented compound database PLANT-IDENT (PI). This compound database is filled with relevant compounds of the Lemnaceae, Poaceae, Brassicaceae, and Nymphaceae families according to analytical criteria such as retention time (polarity and LogD (pH 7)) and accurate mass (empirical formula). Thus, an untargeted analysis was performed using the new tool as a prioritization and identification source for a hidden-target screening strategy. Consequently, forty-two compounds (amino acids, vitamins, flavonoids) could be recognized and subsequently validated in Lemna metabolic profile using reference standards. The class of flavonoids includes free aglycons and their glycosides. Further, according to our knowledge, the validated flavonoids robinetin and norwogonin were for the first time identified in the Lemna minor extracts.
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Publication type Article: Journal article
Document type Scientific Article
Keywords For-ident ; Opls-da ; Plant-ident ; Tof ; Metabolomics ; Polarity-extended Chromatography ; Quadrupole Time-of-flight (qtof); Time-of-flight; Liquid-chromatography; Chemical-composition; Metabolomics; Ms; Performance; Glycosides
ISSN (print) / ISBN 2218-1989
e-ISSN 2218-1989
Journal Metabolites
Quellenangaben Volume: 11, Issue: 12, Pages: , Article Number: 832 Supplement: ,
Publisher MDPI
Publishing Place St Alban-anlage 66, Ch-4052 Basel, Switzerland
Reviewing status Peer reviewed
Grants Water Joint Programming Initiative
Cultural Affairs and Mission Sector of the Egyptian Ministry of Higher Education
Bayerisches Staatsministerium für Umwelt und Verbraucherschutz