{"title":"基于量化 \"数字身份 \"和 UHPLC-QTOF-MSE 分析的当归和白芷鉴定分析","authors":"Xian Rui Wang, Jia Ting Zhang, Fangliang He, Rao Fu, Wen Guang Jing, Xiaohan Guo, Minghua Li, Xian Long Cheng, Feng Wei","doi":"10.1021/jasms.4c00254","DOIUrl":null,"url":null,"abstract":"<p><p><i>Angelicae sinensis radix</i> (ASR) and <i>Angelicae pubescentis radix</i> (APR), as traditional herbal medicines, are often confused and doped in the material market. However, the traditional identification method is to characterize the whole herb with a single or a few components, which do not have representation and cannot realize the effective utilization of unknown components. Consequently, the result is not convincing. In addition, the whole process is time-consuming and labor-intensive. To avoid the confusion and adulteration of ASR and APR as well as to strengthen quality control and improve identification efficiency, in this study, a UHPLC-QTOF-MS<sup>E</sup> method was used to analyze ASR and APR. Based on digital representation, the shared data with high ionic strength were extracted from different batches of the same herbal medicine as their \"digital identity\". Further, the above \"digital identity\" was used as the benchmark for matching and identifying unknown samples to feedback on matching credibility (MC). The results showed that based on the \"digital identities\" of ASR and APR, the digital identification of two herbal samples can be realized efficiently and accurately at the individual level. And the matching credibility (MC) was higher than 94.00%, even if only 1% of APR or ASR in the mixed samples can still be identified efficiently and accurately. The study is of great practical significance for improving the efficiency of the identification of ASR and APR, cracking down on adulterated and counterfeit drugs, and strengthening the quality control of ASR and APR. In addition, it has important reference significance for developing nontargeted digital identification of herbal medicines at the individual level based on UHPLC-QTOF-MS<sup>E</sup> and \"digital identity\", which is beneficial to the construction of digital Chinese medicine and digital quality control.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Identification Analysis of <i>Angelicae sinensis radix</i> and <i>Angelicae pubescentis radix</i> Based on Quantized \\\"Digital Identity\\\" and UHPLC-QTOF-MS<sup>E</sup> Analysis.\",\"authors\":\"Xian Rui Wang, Jia Ting Zhang, Fangliang He, Rao Fu, Wen Guang Jing, Xiaohan Guo, Minghua Li, Xian Long Cheng, Feng Wei\",\"doi\":\"10.1021/jasms.4c00254\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p><i>Angelicae sinensis radix</i> (ASR) and <i>Angelicae pubescentis radix</i> (APR), as traditional herbal medicines, are often confused and doped in the material market. However, the traditional identification method is to characterize the whole herb with a single or a few components, which do not have representation and cannot realize the effective utilization of unknown components. Consequently, the result is not convincing. In addition, the whole process is time-consuming and labor-intensive. To avoid the confusion and adulteration of ASR and APR as well as to strengthen quality control and improve identification efficiency, in this study, a UHPLC-QTOF-MS<sup>E</sup> method was used to analyze ASR and APR. Based on digital representation, the shared data with high ionic strength were extracted from different batches of the same herbal medicine as their \\\"digital identity\\\". Further, the above \\\"digital identity\\\" was used as the benchmark for matching and identifying unknown samples to feedback on matching credibility (MC). The results showed that based on the \\\"digital identities\\\" of ASR and APR, the digital identification of two herbal samples can be realized efficiently and accurately at the individual level. And the matching credibility (MC) was higher than 94.00%, even if only 1% of APR or ASR in the mixed samples can still be identified efficiently and accurately. The study is of great practical significance for improving the efficiency of the identification of ASR and APR, cracking down on adulterated and counterfeit drugs, and strengthening the quality control of ASR and APR. In addition, it has important reference significance for developing nontargeted digital identification of herbal medicines at the individual level based on UHPLC-QTOF-MS<sup>E</sup> and \\\"digital identity\\\", which is beneficial to the construction of digital Chinese medicine and digital quality control.</p>\",\"PeriodicalId\":672,\"journal\":{\"name\":\"Journal of the American Society for Mass Spectrometry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2024-09-04\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of the American Society for Mass Spectrometry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1021/jasms.4c00254\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2024/8/2 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q2\",\"JCRName\":\"BIOCHEMICAL RESEARCH METHODS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the American Society for Mass Spectrometry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1021/jasms.4c00254","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/8/2 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}
引用次数: 0
摘要
当归(ASR)和白芷(APR)作为传统中药材,在材料市场上经常被混淆和掺杂。然而,传统的鉴别方法是以单一或少数几种成分对全草进行定性,不具有代表性,无法实现对未知成分的有效利用。因此,结果并不令人信服。此外,整个过程耗时耗力。为避免 ASR 和 APR 的混淆和掺假,加强质量控制,提高鉴定效率,本研究采用 UHPLC-QTOF-MSE 方法对 ASR 和 APR 进行分析。基于数字表示法,从不同批次的同一种中药材中提取出离子强度较高的共享数据,作为其 "数字标识"。然后,将上述 "数字身份 "作为匹配和识别未知样本的基准,反馈匹配可信度(MC)。结果表明,基于 ASR 和 APR 的 "数字身份",可以在个体水平上高效、准确地实现两个药材样品的数字识别。而且,即使混合样品中只有 1%的 APR 或 ASR 仍能被高效、准确地识别,匹配可信度(MC)高于 94.00%。该研究对提高ASR和APR的鉴定效率、打击掺杂使假和假冒伪劣药品、加强ASR和APR的质量控制具有重要的现实意义。此外,对于开展基于超高效液相色谱-QTOF-MSE和 "数字身份 "的个体水平中药材非靶向数字鉴定具有重要的参考意义,有利于数字中药和数字质量控制的建设。
Identification Analysis of Angelicae sinensis radix and Angelicae pubescentis radix Based on Quantized "Digital Identity" and UHPLC-QTOF-MSE Analysis.
Angelicae sinensis radix (ASR) and Angelicae pubescentis radix (APR), as traditional herbal medicines, are often confused and doped in the material market. However, the traditional identification method is to characterize the whole herb with a single or a few components, which do not have representation and cannot realize the effective utilization of unknown components. Consequently, the result is not convincing. In addition, the whole process is time-consuming and labor-intensive. To avoid the confusion and adulteration of ASR and APR as well as to strengthen quality control and improve identification efficiency, in this study, a UHPLC-QTOF-MSE method was used to analyze ASR and APR. Based on digital representation, the shared data with high ionic strength were extracted from different batches of the same herbal medicine as their "digital identity". Further, the above "digital identity" was used as the benchmark for matching and identifying unknown samples to feedback on matching credibility (MC). The results showed that based on the "digital identities" of ASR and APR, the digital identification of two herbal samples can be realized efficiently and accurately at the individual level. And the matching credibility (MC) was higher than 94.00%, even if only 1% of APR or ASR in the mixed samples can still be identified efficiently and accurately. The study is of great practical significance for improving the efficiency of the identification of ASR and APR, cracking down on adulterated and counterfeit drugs, and strengthening the quality control of ASR and APR. In addition, it has important reference significance for developing nontargeted digital identification of herbal medicines at the individual level based on UHPLC-QTOF-MSE and "digital identity", which is beneficial to the construction of digital Chinese medicine and digital quality control.
期刊介绍:
The Journal of the American Society for Mass Spectrometry presents research papers covering all aspects of mass spectrometry, incorporating coverage of fields of scientific inquiry in which mass spectrometry can play a role.
Comprehensive in scope, the journal publishes papers on both fundamentals and applications of mass spectrometry. Fundamental subjects include instrumentation principles, design, and demonstration, structures and chemical properties of gas-phase ions, studies of thermodynamic properties, ion spectroscopy, chemical kinetics, mechanisms of ionization, theories of ion fragmentation, cluster ions, and potential energy surfaces. In addition to full papers, the journal offers Communications, Application Notes, and Accounts and Perspectives