College of Pharmacy, Shenyang Pharmaceutical University, Wenhua Road 103, Shenyang 110016, PR China.
College of Pharmacy, Shenyang Pharmaceutical University, Wenhua Road 103, Shenyang 110016, PR China.
Spectrochim Acta A Mol Biomol Spectrosc. 2023 Jan 15;285:121917. doi: 10.1016/j.saa.2022.121917. Epub 2022 Sep 24.
This study was undertaken to establish an integrated quality control method based on the fingerprint of different testing instruments and a four-dimensional antioxidant activity profile. Firstly, the comprehensive ratio quantitative fingerprint method was used to rapidly calculate the similarity of GC fingerprint, UV-vis quantized fingerprint, HPLC fingerprint and ATR-FT-IR quantized fingerprint. In addition, a comprehensive evaluation strategy was proposed using the variation coefficient weighting algorithm, incorporating four complementary inputs, to achieve highly accurate analysis. At the same time, multi-markers assay by monolinear method was used for the first time for the quantitative analysis of multiple components. Based on this, the fingerprint-efficacy relationship was investigated, and substances that might be biologically active and the wavelength range of their distribution were predicted using the online-HPLC-DPPH-FIA method in conjunction with a PLS model built from individual and combined data matrices. The results showed that all 20 batches of samples were within 1-3 grades, with good quality consistency. According to index E, the samples' overall antioxidant capacity was also highly correlated with the year of production. The four-dimensional antioxidant activity profile also led to the conclusion that variations in antioxidant characteristics were caused by differences in the concentration and volatility of particular bioactive chemicals. Finally, mid-level data fusion produced better classification results than a single technique, further demonstrating the synergistic effects that may occur when the four types of data were combined. This study demonstrated that the combination of GC, UV-vis, ATR-FT-IR and HPLC can be used for the consistency control of herbal preparations and can elucidate the potential in predicting the antioxidant capacity of herbal preparations.
本研究旨在建立一种基于不同测试仪器指纹和四维抗氧化活性谱的综合质量控制方法。首先，采用综合比率定量指纹法快速计算 GC 指纹、UV-vis 量化指纹、HPLC 指纹和 ATR-FT-IR 量化指纹的相似度。此外，提出了一种综合评价策略，采用变异系数加权算法，结合四个互补输入，实现了高精度分析。同时，首次采用单线法对多标记物进行定量分析。在此基础上，通过在线 HPLC-DPPH-FIA 方法结合从单个和组合数据矩阵构建的 PLS 模型，研究了指纹-功效关系，并预测了可能具有生物活性的物质及其分布的波长范围。结果表明，所有 20 批样品均在 1-3 级之间，具有良好的质量一致性。根据指标 E，样品的整体抗氧化能力也与生产年份高度相关。四维抗氧化活性谱还得出结论，抗氧化特性的变化是由于特定生物活性化学物质的浓度和挥发性差异造成的。最后，中级数据融合产生的分类结果优于单一技术，进一步证明了四种类型的数据结合可能产生的协同效应。本研究表明，GC、UV-vis、ATR-FT-IR 和 HPLC 的结合可用于草药制剂的一致性控制，并能阐明预测草药制剂抗氧化能力的潜力。
