MATLAB language assisted data acquisition and processing in liquid chromatography Orbitrap mass spectrometry: Application to the identification and differentiation of Radix Bupleuri from its adulterants
文献类型：期刊论文
| 作者 | Shen, Xuan-jing1,2; Zhang, Jian-qing1; An, Ya-ling1; Yang, Lin1; Li, Xiao-lan1,2; Hu, Yun-shu1; Sha, Fei1; Yao, Chang-liang1; Bi, Qi-rui1; Qu, Hua1 |
| 刊名 | JOURNAL OF CHROMATOGRAPHY A
 |
| 出版日期 | 2024-01-11 |
| 卷号 | 1714页码:10 |
| ISSN号 | 0021-9673 |
| 关键词 | Radix Bupleuri Adulterants MATLAB precursor ion list (PIL) identification |
| DOI | 10.1016/j.chroma.2023.464544 |
| 通讯作者 | Guo, De-an(daguo@simm.ac.cn) |
| 英文摘要 | Comprehensive and rapid analysis of secondary metabolites like saponins remains challenging. This study aimed to establish a semi-automated workflow for filtration, identification, and characterization of saikosaponins in six Bupleurum species. Radix Bupleuri, a high-sales herbal medicine, is often adulterated, restricting its quality control and applications. Two authentic Radix Bupleuri species and four major adulterants were analyzed through UHPLC-LTQ-Orbitrap-MS for targeted saikosaponin analysis. To reveal trace saikosaponins and obtain quality fragment data, a MATLAB-based process automatically enumerating "sugar chain + aglycone + side chain" combinations and deduplicating generated a predicted saikosaponin database covering all possible saikosaponins as a precursor ion list for comprehensive targeted acquisition. To focus on informative ions and reduce MS analysis workload, we utilized MATLAB to automatically filtrate the false positive ions by MS1 and MS2 spectrometry. The newly established MATLAB-assisted data acquisition approach exhibited 50 % improvement in characterization of targeted saikosaponins. Furthermore, positive and negative ionization workflows were designed for accurate saikosaponins characterization based on fragmentation rules. In total, 707 saikosaponins were characterized, including over 500 potential new compounds and previously unreported C29 aglycones. We identified 25 saikosaponins present in both authentic species but absent in adulterants as potential markers. This unprecedented comprehensive multi-origin species differentiation demonstrates the promise of MATLAB-assisted acquisition and processing to advance saponin identification and standardize the Radix Bupleuri market. |
| WOS关键词 | NATURAL COMPOUNDS CHARACTERIZATION ; PANAX-GINSENG ; GINSENOSIDES ; DISCOVERY ; LEAVES |
| 资助项目 | Shanghai Sailing Program[21YF1455800] ; Qi-Huang Chief Scientist Project of National Administration of Traditional Chinese Medicine[2020] ; National Natural Science Foundation of China[82003940] |
| WOS研究方向 | Biochemistry & Molecular Biology ; Chemistry |
| 语种 | 英语 |
| 出版者 | ELSEVIER |
| WOS记录号 | WOS:001144120800001 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/308942]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Guo, De-an |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Natl Engn Res Ctr TCM Standardizat Technol, Haike Rd 501, Shanghai 201203, Peoples R China 2.Univ Chinese Acad Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Zhongshan Inst Drug Discovery, Shanghai Inst Mat Med, Zhongshan 528400, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shen, Xuan-jing,Zhang, Jian-qing,An, Ya-ling,et al. MATLAB language assisted data acquisition and processing in liquid chromatography Orbitrap mass spectrometry: Application to the identification and differentiation of Radix Bupleuri from its adulterants[J]. JOURNAL OF CHROMATOGRAPHY A,2024,1714:10. |
| APA | Shen, Xuan-jing.,Zhang, Jian-qing.,An, Ya-ling.,Yang, Lin.,Li, Xiao-lan.,...&Guo, De-an.(2024).MATLAB language assisted data acquisition and processing in liquid chromatography Orbitrap mass spectrometry: Application to the identification and differentiation of Radix Bupleuri from its adulterants.JOURNAL OF CHROMATOGRAPHY A,1714,10. |
| MLA | Shen, Xuan-jing,et al."MATLAB language assisted data acquisition and processing in liquid chromatography Orbitrap mass spectrometry: Application to the identification and differentiation of Radix Bupleuri from its adulterants".JOURNAL OF CHROMATOGRAPHY A 1714(2024):10. |
入库方式： OAI收割
来源：上海药物研究所
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