Abstract：
The processing of Traditional Chinese Medicine requires the appropriate parameters, while the specific chemical markers are still absent to obtain the optimized processing. In this study, we used vinegar-baked Euphorbia kansui as a case to dissect the chemical markers for the baking process using untargeted metabolomics. The robust chemical markers were selected based on the three rules, correlation, significant difference, and controllability. All the differential features were categorized based on their mass defects. After the differential analysis, 310 differential compounds were screened out and could be mainly divided into six categories: diacylglycerols and triacylglycerols demonstrated increasing trends with the baking time in the discriminant model, while ingenane-type diterpenes, jatrophane-type diterpenes, fatty acid esters, and fatty acids had decreasing trends. It was unexpected to find that the diterpenes did not correlate with the baking time. Only very few compounds meet the three rules. They were validated with a high-performance liquid chromatography method. Finally, only 13-Hydroxy-9,11-octadecadienoic acid and its isomer 9-Hydroxy-10,12-octadecadienoic acid could be used further to differentiate the commercial vinegar-baked Euphorbia kansui. It would be of interest to evaluate whether these two compounds could be utilized as markers to control more processing methods in future studies.
摘要：
中药的加工需要适当的参数,而特定的化学标记仍然缺乏以获得优化的处理。在这项研究中,我们使用醋烤的大黄甘遂作为案例，使用非靶向代谢组学解剖烘焙过程的化学标记。基于这三个规则选择了稳健的化学标记，相关性，显著差异,和可控性。所有的差异特征基于其质量缺陷进行分类。经过差异分析，筛选出310种不同的化合物，主要分为六类：二酰基甘油和三酰基甘油，在判别模型中显示出随着烘烤时间的增加而增加的趋势。而麦片型二萜，jatrophane型二萜，脂肪酸酯，脂肪酸呈下降趋势。出乎意料地发现二萜与烘烤时间不相关。只有极少数化合物符合这三个规则。用HPLC方法验证它们。最后,仅13-羟基-9,11-十八碳二烯酸及其异构体9-羟基-10,12-十八碳二烯酸可进一步用于区分商业醋烤的大黄甘遂。在未来的研究中，评估这两种化合物是否可以用作标志物来控制更多的加工方法将是很有意义的。本文受版权保护。保留所有权利。
