Prediction of key quality attributes in Salvia miltiorrhiza standard decoction using a Gaussian process regression model.

Introduction: Nonstationary, nonlinear mass transfer in traditional Chinese medicine (TCM) extraction poses challenges to correlating process characteristics with quality parameters, particularly in defining clear parameter ranges for the process. Objectives: The aim of the study was to provide a solution for quality consistency analysis in TCM preparation processes. Materials and methods: Salvia miltiorrhiza was taken as an example for 15 batches of standard decoction. Using aqueous extract, alcoholic extract, and the content of salvianolic acid B as herb material key quality attributes, multiple nonlinear regression, Gaussian process regression, and artificial neural network models were employed to predict the key quality attributes including the paste yield, the content of salvianolic acid B, and the transfer rate. The evaluation criteria were root mean square error, mean absolute percentage error, and R2. Results: The Gaussian process regression model had the best prediction effect on the paste yield, the content of salvianolic acid B, and the transfer rate, with R2 being 0.918, 0.934, and 0.919, respectively. Utilizing Gaussian process regression model confidence intervals, along with Shewhart control and intervals optimized through process capability index analysis, the quality control range of the standard decoction was determined as follows: paste yield, 25.14%–33.19%; salvianolic acid B content, 2.62%–4.78%; and transfer rate, 56.88%–64.80%. Conclusion: This study combined the preparation process of standard decoction with the Gaussian process regression model, accurately predicted the key quality attributes, and determined the quality parameter range by using process analysis tools, providing a new idea for the quality consistency standard of TCM processes. A machine learning strategy forecasts correlations between raw materials and intermediates, integrating process capability analysis to define quality parameters range, offering an innovative solution for TCM process quality analysis. [ABSTRACT FROM AUTHOR]