Department of Chemistry, Babeş-Bolyai University, Faculty of Chemistry and Chemical Engineering, Arany Janos Str., No. 11, RO-400028 Cluj-Napoca, Romania.
Anal Methods. 2020 Jul 2;12(25):3260-3267. doi: 10.1039/d0ay00295j.
Advanced chemometric methods, such as fuzzy c-means (FCM), a fuzzy divisive hierarchical clustering algorithm (FDHC), and fuzzy divisive hierarchical associative-clustering (FDHAC), which offer the excellent possibility to associate each fuzzy partition of samples with a fuzzy set of characteristics (features), have been successfully applied in this study. FDHAC, a method that utilizes specific regions of chromatographic fingerprints or specific peaks as a fuzzy set of characteristics, was effectively applied to the characterization and classification of medicinal plant extracts according to their antioxidant capacities, using their chromatographic profiles monitored at 242, 260, 280, 320, 340, and 380 nm via HPLC with a multistep isocratic and gradient elution system and diode array detection (HPLC-DAD). What is quite new is the partitioning of the chromatographic retention time ranges and peaks (markers) and their association with different plant extract samples with high, moderate or low antioxidant capacity. Furthermore, the degrees of membership of fingerprints (fuzzy markers) are highly relevant with respect to the (dis)similarity of samples because they indicate both the positions and degrees of association of chromatographic peaks from different classes or individual samples. The obtained results clearly demonstrate the efficiency and information power of these advanced fuzzy methods for medicinal plant characterization and authentication, and this study generates the premise for a new chemometrics approach with high-impact for use in analytical chemistry and other fields.
先进的化学计量学方法，如模糊 c 均值（FCM）、模糊划分层次聚类算法（FDHC）和模糊划分层次关联聚类（FDHAC），为将每个样本的模糊分区与模糊特征集（特征）相关联提供了极好的可能性，已成功应用于本研究中。FDHAC 是一种利用色谱指纹图谱或特定峰的特定区域作为模糊特征集的方法，有效地应用于根据抗氧化能力对药用植物提取物进行特征化和分类，使用 HPLC 多步等度和梯度洗脱系统和二极管阵列检测（HPLC-DAD）在 242、260、280、320、340 和 380nm 监测其色谱图谱。比较新颖的是将色谱保留时间范围和峰（标记）进行分区，并将其与具有高、中或低抗氧化能力的不同植物提取物样品相关联。此外，指纹（模糊标记）的隶属度与样品的（不）相似性高度相关，因为它们指示了不同类别的或个别样品的色谱峰的位置和关联程度。所得结果清楚地表明了这些先进的模糊方法在药用植物特征化和鉴定方面的效率和信息能力，并且本研究为具有高影响力的新化学计量学方法在分析化学和其他领域的应用提供了前提。
