Department of Chemistry, Federal University of São Carlos, 13565-905, São Carlos, São Paulo, Brazil.
Anal Bioanal Chem. 2011 Apr;400(2):469-81. doi: 10.1007/s00216-011-4749-1. Epub 2011 Feb 19.
Taking in consideration the global analysis of complex samples, proposed by the metabolomic approach, the chromatographic fingerprint encompasses an attractive chemical characterization of herbal medicines. Thus, it can be used as a tool in quality control analysis of phytomedicines. The generated multivariate data are better evaluated by chemometric analyses, and they can be modeled by classification methods. "Stone breaker" is a popular Brazilian plant of Phyllanthus genus, used worldwide to treat renal calculus, hepatitis, and many other diseases. In this study, gradient elution at reversed-phase conditions with detection at ultraviolet region were used to obtain chemical profiles (fingerprints) of botanically identified samples of six Phyllanthus species. The obtained chromatograms, at 275 nm, were organized in data matrices, and the time shifts of peaks were adjusted using the Correlation Optimized Warping algorithm. Principal Component Analyses were performed to evaluate similarities among cultivated and uncultivated samples and the discrimination among the species and, after that, the samples were used to compose three classification models using Soft Independent Modeling of Class analogy, K-Nearest Neighbor, and Partial Least Squares for Discriminant Analysis. The ability of classification models were discussed after their successful application for authenticity evaluation of 25 commercial samples of "stone breaker."
考虑到代谢组学方法提出的全球复杂样本分析，色谱指纹图谱涵盖了草药的有吸引力的化学特征。因此，它可以用作草药质量控制分析的工具。生成的多元数据可以通过化学计量学分析进行更好的评估，并可以通过分类方法进行建模。“碎石者”是巴西叶下珠属的一种流行植物，在全球范围内用于治疗肾结石、肝炎和许多其他疾病。在这项研究中，采用反相条件下的梯度洗脱和紫外区域检测来获得六种叶下珠属植物的植物学鉴定样本的化学特征（指纹）。在 275nm 处获得的色谱图被组织在数据矩阵中，并使用相关优化扭曲算法调整峰的时间偏移。进行主成分分析以评估栽培和非栽培样本之间的相似性以及物种之间的区分，然后使用软独立建模的类模拟、K-最近邻和偏最小二乘判别分析来组成三个分类模型。在成功应用于 25 种商业“碎石者”样本的真实性评估后，讨论了分类模型的能力。
