%0 Journal Article
%A Zherebker, Alexander Ya.
%A Rukhovich, Gleb
%A Kharybin, Oleg N.
%A Fedoros, Elena I.
%A Perminova, Irina V.
%A Nikolaev, Evgeny N.
%T Fourier 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
%J Rapid communications in mass spectrometry
%V 34
%N 18
%@ 0951-4198
%C New York, NY
%I Wiley Interscience
%M DKFZ-2022-01705
%D 2020
%X 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
%F PUB:(DE-HGF)16
%9 Journal Article
%R 10.1002/rcm.8850
%U https://inrepo02.dkfz.de/record/180980