000180980 001__ 180980
000180980 005__ 20220801162817.0
000180980 0247_ $$2doi$$a10.1002/rcm.8850
000180980 0247_ $$2ISSN$$a0951-4198
000180980 0247_ $$2ISSN$$a1097-0231
000180980 037__ $$aDKFZ-2022-01705
000180980 082__ $$a530
000180980 1001_ $$00000-0002-3481-4606$$aZherebker, Alexander Ya.$$b0
000180980 245__ $$aFourier transform ion cyclotron resonance mass spectrometry for the analysis of molecular composition and batch‐to‐batch consistency of plant‐derived polyphenolic ligands developed for biomedical application
000180980 260__ $$aNew York, NY$$bWiley Interscience$$c2020
000180980 3367_ $$2DRIVER$$aarticle
000180980 3367_ $$2DataCite$$aOutput Types/Journal article
000180980 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1659364005_24112
000180980 3367_ $$2BibTeX$$aARTICLE
000180980 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000180980 3367_ $$00$$2EndNote$$aJournal Article
000180980 520__ $$aRATIONALE Complex plant‐derived polyphenols are promising for biomedical application. Their high complexity prevents the use of conventional pharmacopoeia techniques to perform quality control. The goal of this study was to apply ultra‐high‐resolution mass spectrometry to evaluate the batch‐to‐batch consistency of the molecular composition of a polyphenolic ligand using appropriate statistical metrics. METHODS Polyphenols were obtained by hydrolyzed‐lignin oxidation. Manufacturing was performed under a range of reaction conditions: heating cycles, oxygen flows, purification. Direct injection Fourier transform ion cyclotron resonance mass spectrometry (FTICR‐MS) was applied to analyze reaction products. For pairwise comparison Jaccard and Tanimoto similarities calculation were proposed. In addition, principal component analysis (PCA) was applied for sample grouping based on the molecular class contributions. RESULTS FTICR‐MS analysis revealed moderate Jaccard similarity of products synthesized under the same conditions, which shared about 50% of the formulae calculated in each sample. The intensity‐based Tanimoto index indicated high similarity of major components distribution of samples synthesized under standard conditions, while products obtained with variations in synthetic conditions were significantly different. PCA of molecular class contributions showed similar grouping with a high cumulative score. CONCLUSIONS FTICR‐MS provides robust metrics for the examination of batch‐to‐batch consistency of synthetic polyphenol materials. This approach can be proposed for the analysis of reference samples and for development of complementary methods for quality control of medicinal agents based on various biologically‐active matrices.
000180980 588__ $$aDataset connected to CrossRef, Journals: inrepo02.dkfz.de
000180980 7001_ $$0P:(DE-He78)5f0460f01de6e6633ab2f2253a8998dc$$aRukhovich, Gleb$$b1$$udkfz
000180980 7001_ $$aKharybin, Oleg N.$$b2
000180980 7001_ $$aFedoros, Elena I.$$b3
000180980 7001_ $$aPerminova, Irina V.$$b4
000180980 7001_ $$aNikolaev, Evgeny N.$$b5
000180980 773__ $$0PERI:(DE-600)2002158-6$$a10.1002/rcm.8850$$gVol. 34, no. 18$$n18$$tRapid communications in mass spectrometry$$v34$$x0951-4198$$y2020
000180980 9101_ $$0I:(DE-HGF)0$$6P:(DE-He78)5f0460f01de6e6633ab2f2253a8998dc$$aExternal Institute$$b1$$kExtern
000180980 915__ $$0StatID:(DE-HGF)0420$$2StatID$$aNationallizenz$$d2021-01-31$$wger
000180980 915__ $$0StatID:(DE-HGF)3001$$2StatID$$aDEAL Wiley$$d2021-01-31$$wger
000180980 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR$$bRAPID COMMUN MASS SP : 2019$$d2021-01-31
000180980 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS$$d2021-01-31
000180980 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline$$d2021-01-31
000180980 915__ $$0StatID:(DE-HGF)0600$$2StatID$$aDBCoverage$$bEbsco Academic Search$$d2021-01-31
000180980 915__ $$0StatID:(DE-HGF)0030$$2StatID$$aPeer Review$$bASC$$d2021-01-31
000180980 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bClarivate Analytics Master Journal List$$d2021-01-31
000180980 915__ $$0StatID:(DE-HGF)0160$$2StatID$$aDBCoverage$$bEssential Science Indicators$$d2021-01-31
000180980 915__ $$0StatID:(DE-HGF)1050$$2StatID$$aDBCoverage$$bBIOSIS Previews$$d2021-01-31
000180980 915__ $$0StatID:(DE-HGF)1150$$2StatID$$aDBCoverage$$bCurrent Contents - Physical, Chemical and Earth Sciences$$d2021-01-31
000180980 915__ $$0StatID:(DE-HGF)1190$$2StatID$$aDBCoverage$$bBiological Abstracts$$d2021-01-31
000180980 915__ $$0StatID:(DE-HGF)0113$$2StatID$$aWoS$$bScience Citation Index Expanded$$d2021-01-31
000180980 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection$$d2021-01-31
000180980 915__ $$0StatID:(DE-HGF)9900$$2StatID$$aIF < 5$$d2021-01-31
000180980 9801_ $$aEXTERN4VITA
000180980 980__ $$ajournal
000180980 980__ $$aEDITORS
000180980 980__ $$aI:(DE-He78)W500-20160331