An integral strategy toward the rapid identification of analogous nontarget compounds from complex mixtures

作者：Wu, Liang; Gong, Ping; Wu, Yuzheng; Liao, Ke; Shen, Hanyuan; Qi, Qu; Liu, Huiying; Wang, Guangji; Hao, Haiping^*

来源：Journal of Chromatography A, 2013, 1303: 39-47.

DOI：10.1016/j.chroma.2013.06.041

• Herbal medicines
• LC/MS-IT-TOF
• Analogous compounds
• Organic acids
• Nontarget analysis and Quantitative structure-retention relationship (QSRR)

Identification of nontarget compounds in complex mixtures is of significant importance in various scientific fields. On the basis of the universal property that the compounds in complex mixtures can be classified to various analogous families, this study presents a general strategy for the rapid identification of nontarget compounds from complex matrixes using herbal medicine as an example. The proposed strategy consists of three sequential steps. First, a blank control sample is prepared for the purpose of removing interferences in the complex matrixes via automatic chromatographic and mass spectrometric data comparisons. Second, the diagnostic ions guided bridging network strategy is developed for the rapid classification of analogous compounds and structural characterizations. Finally, a quantitative structure retention relationship (QSRR) is built to validate the identifications and to differentiate isomers. Using this strategy, we have successfully identified a total of 45 organic acids from Mai-Luo-Ning and Flos Lonicerae injection, and 46 ginsenosides from Shen-Mai injection samples. The QSRR approach enabled a successful differentiation of most isomers. The proposed strategy will be expected to be applicable to the identification of nontarget compounds in complex mixtures.

• 出版日期2013-8-16
• 单位天然药物活性组分与药效国家重点实验室; 中国药科大学