Sofrenić Ivana, Anđelković Boban, Gođevac Dejan, Ivanović Stefan, Simić Katarina, Ljujić Jovana, Tešević Vele, Milosavljević Slobodan
Faculty of Chemistry, University of Belgrade, Studentski Trg 12-16, 11000 Belgrade, Serbia.
Institute of Chemistry, Technology and Metallurgy, National Institute of the Republic of Serbia, University of Belgrade, Njegoševa 12, 11000 Belgrade, Serbia.
Plants (Basel). 2023 Jan 6;12(2):262. doi: 10.3390/plants12020262.
Chemotaxonomy presents various challenges that need to be overcome in order to obtain valid and reliable results. Individual genetic and environmental variations can give a false picture and lead to wrong conclusions. Applying a holistic approach, based on multivariate data analysis, these challenges can be overcome. Thus, a metabolomics approach has to be optimized depending on the subject of research. We used H NMR-based metabolomics as a potential chemotaxonomic tool on the selected species growing wild in Serbia. Principal components analysis (PCA), soft independent modeling by class analogy (SIMCA) and Orthogonal Projections to Latent Structures Discriminant Analysis (OPLS-DA) were used to analyze obtained NMR data in order to reveal chemotaxonomic biomarkers. The standard protocol for plant metabolomics was optimized aiming to extract more specific metabolites, which are characteristic for the genus. The obtained models were validated, which revealed that variables unique for each species were associated with certain classes of molecules according to literature data. In , acacetin-7--glycoside (not found before in the species) was detected, and the structure of the aglycone part was solved based on 2D NMR data. In the presented paper, we have shown that metabolomics can be successfully used in chemotaxonomy.
化学分类学面临着各种挑战，为了获得有效和可靠的结果，这些挑战需要被克服。个体的遗传和环境差异可能会给出错误的情况并导致错误的结论。应用基于多变量数据分析的整体方法，这些挑战是可以克服的。因此，代谢组学方法必须根据研究对象进行优化。我们将基于核磁共振氢谱的代谢组学作为一种潜在的化学分类工具，应用于塞尔维亚野生生长的选定物种。主成分分析（PCA）、类软独立建模（SIMCA）和正交投影到潜在结构判别分析（OPLS-DA）被用于分析获得的核磁共振数据，以揭示化学分类生物标志物。优化了植物代谢组学的标准方案，旨在提取更具该属特征的特定代谢物。对获得的模型进行了验证，结果表明，根据文献数据，每个物种特有的变量与某些分子类别相关。在[具体内容未给出]中，检测到了刺槐素-7-O-糖苷（该物种之前未发现），并基于二维核磁共振数据解析了苷元部分的结构。在本文中，我们表明代谢组学可以成功地应用于化学分类学。
