{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,12]],"date-time":"2025-11-12T03:31:38Z","timestamp":1762918298670,"version":"build-2065373602"},"reference-count":49,"publisher":"MDPI AG","issue":"12","license":[{"start":{"date-parts":[[2021,12,2]],"date-time":"2021-12-02T00:00:00Z","timestamp":1638403200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100010219","name":"Bayerisches Staatsministerium f\u00fcr Umwelt und Verbraucherschutz","doi-asserted-by":"publisher","award":["TLK01U-69448"],"award-info":[{"award-number":["TLK01U-69448"]}],"id":[{"id":"10.13039\/501100010219","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Cultural Affairs and Mission Sector of the Egyptian Ministry of Higher Education","award":["RW"],"award-info":[{"award-number":["RW"]}]},{"name":"Water Joint Programming Initiative","award":["WATERWORKS 2015; CC"],"award-info":[{"award-number":["WATERWORKS 2015; CC"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Metabolites"],"abstract":"<jats:p>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.<\/jats:p>","DOI":"10.3390\/metabo11120832","type":"journal-article","created":{"date-parts":[[2021,12,2]],"date-time":"2021-12-02T21:19:08Z","timestamp":1638479948000},"page":"832","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Untargeted Analysis of Lemna minor Metabolites: Workflow and Prioritization Strategy Comparing Highly Confident Features between Different Mass Spectrometers"],"prefix":"10.3390","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7627-8779","authenticated-orcid":false,"given":"Rofida","family":"Wahman","sequence":"first","affiliation":[{"name":"Chair of Urban Water Systems Engineering, Technical University of Munich, Am Coulombwall 3, 85748 Garching, Germany"},{"name":"Pharmacognosy Department, Faculty of Pharmacy, Assiut University, 71526 Assiut, Egypt"}]},{"given":"Stefan","family":"Moser","sequence":"additional","affiliation":[{"name":"Stefan Moser Process Optimization, Weberweg 3, 83131 Nu\u00dfdorf am Inn, Germany"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7357-2980","authenticated-orcid":false,"given":"Stefan","family":"Bieber","sequence":"additional","affiliation":[{"name":"Analytisches Forschungsinstitut f\u00fcr Non-Target Screening GmbH (AFIN-TS), Am Mittleren Moos 48, 86167 Augsburg, Germany"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8452-2233","authenticated-orcid":false,"given":"Catarina","family":"Cruzeiro","sequence":"additional","affiliation":[{"name":"Research Unit Comparative Microbiome Analysis, German Research Center for Environmental Health, Helmholtz Centrum Munich, Ingolst\u00e4dter Strasse 1, 85764 Neuherberg, Germany"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7042-8094","authenticated-orcid":false,"given":"Peter","family":"Schr\u00f6der","sequence":"additional","affiliation":[{"name":"Research Unit Comparative Microbiome Analysis, German Research Center for Environmental Health, Helmholtz Centrum Munich, Ingolst\u00e4dter Strasse 1, 85764 Neuherberg, Germany"}]},{"given":"August","family":"Gilg","sequence":"additional","affiliation":[{"name":"Departement of Bioengineering Sciences, Weihenstephan-Triesdorf University of Applied Sciences, Am Hofgarten 4, Weihenstephan, 85354 Freising, Germany"}]},{"given":"Frank","family":"Lesske","sequence":"additional","affiliation":[{"name":"Departement of Bioengineering Sciences, Weihenstephan-Triesdorf University of Applied Sciences, Am Hofgarten 4, Weihenstephan, 85354 Freising, Germany"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1008-8790","authenticated-orcid":false,"given":"Thomas","family":"Letzel","sequence":"additional","affiliation":[{"name":"Chair of Urban Water Systems Engineering, Technical University of Munich, Am Coulombwall 3, 85748 Garching, Germany"},{"name":"Analytisches Forschungsinstitut f\u00fcr Non-Target Screening GmbH (AFIN-TS), Am Mittleren Moos 48, 86167 Augsburg, Germany"}]}],"member":"1968","published-online":{"date-parts":[[2021,12,2]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"116083","DOI":"10.1016\/j.trac.2020.116083","article-title":"Developments and pitfalls in the characterization of phenolic compounds in food: From targeted analysis to metabolom-ics-based approaches","volume":"133","author":"Piovesana","year":"2020","journal-title":"TrAC Trends Anal. 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