基于化学计量学研究莪术-三棱药对水煎液物理参数与化学成分的相关性

目的 基于化学计量学对莪术-三棱药对水煎液物理参数与化学成分的相关性进行分析，探索利用直观物理参数表征化学成分含量的可行性。方法 测定莪术-三棱药对水煎液的物理参数（电导率、黏度、pH值和色度）；采用苯酚-硫酸法测定水煎液的多糖含量、考马斯亮蓝法测定水煎液的总蛋白含量，建立水煎液HPLC指纹图谱，并采用HPLC-MS/MS技术表征水煎液中化学成分组成；利用Pearson相关系数、灰色关联度、前向逐步回归法等化学计量学方法，探索物理参数与化学成分的相关性，并尝试建立以物理参数预测化学成分含量的数学模型。结果 pH值与莪术-三棱药对水煎液总蛋白、二芳基庚烷类化合物含量相关性较强，均为正相关；电导率与总蛋白、多糖含量相关性较强，均为正相关；溶液亮度与总蛋白、二芳基庚烷类化合物含量关系密切，与前者呈负相关、与后者呈正相关；总蛋白、倍半萜类和二芳基庚烷类化合物含量对溶液的红绿、黄蓝色影响较大；溶液黏度与总蛋白含量呈正相关。有机酸类成分、多糖和总蛋白的含量与物理参数的数学方程拟合度较高，可以作为快速分析莪术-三棱药对水煎液化学成分含量的依据。结论 通过化学计量学分析，莪术-三棱药对水煎液的物理参数与其化学成分呈现良好的相关性，建立的数学模型初步表明可以通过简单的物理参数表征水煎液的化学成分含量。

Correlation of physical parameters and chemical components of Curcumae Rhizoma-Sparganii Rhizoma decoction based on chemometrics

Objective Based on chemometrics, the correlation analysis between physical parameters and chemical components of Ezhu (Curcumae Rhizoma)-Sanleng (Sparganii Rhizoma) decoction was conducted to explore the feasibility of using visual physical parameters to characterize chemical composition content. Methods The physical parameters (conductivity, viscosity, pH value and chromaticity) of the Curcumae Rhizoma-Sparganii Rhizoma decoction were determined. The phenol-sulfuric acid method was used to determine the polysaccharide content of the decoction and coomassie bright blue method was used to determine the total protein content of the decoction. HPLC fingerprint was established and the chemical composition of the decoction was characterized by HPLC-MS/MS. The correlation between physical parameters and chemical composition was established by Pearson correlation coefficient, grey correlation degree and forward stepwise regression method. A mathematical model was established to predict chemical composition content by physical parameters. Results pH value was positively correlated with the contents of total protein and diarylheptanoids compounds of Curcumae Rhizoma-Sparganii Rhizoma decoction. The electrical conductivity was positively correlated with the contents of total protein and polysaccharide contents. The brightness of solution was closely related to the contents of total protein and diarylheptanoids compounds, with negative correlation with the former and positive correlation with the latter. The contents of total protein, sesquiterpenoids and diarylheptanoids compounds had great effect on the red-green and yellow-blue of the solution. Solution viscosity was positively correlated with the contents of total protein content. The content of organic acids, polysaccharides and total protein was well fitted to the mathematical equations of physical parameters, which could be used as a basis for the rapid analysis of the content of chemical components in Curcumae Rhizoma-Sparganii Rhizoma decoction. Conclusion Through the chemometric analysis, the physical parameters of Curcumae Rhizoma-Sparganii Rhizoma decoction showed a good correlation with its chemical constituents, and the established mathematical model initially indicated that the chemical components content of decoction could be characterized by simple physical parameters.