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@ARTICLE{Zherebker:180980,
      author       = {A. Y. Zherebker and G. Rukhovich and O. N. Kharybin and E.
                      I. Fedoros and I. V. Perminova and E. N. Nikolaev},
      title        = {{F}ourier 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},
      journal      = {Rapid communications in mass spectrometry},
      volume       = {34},
      number       = {18},
      issn         = {0951-4198},
      address      = {New York, NY},
      publisher    = {Wiley Interscience},
      reportid     = {DKFZ-2022-01705},
      year         = {2020},
      abstract     = {RATIONALE 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.},
      ddc          = {530},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1002/rcm.8850},
      url          = {https://inrepo02.dkfz.de/record/180980},
}