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首页> 外文期刊>Journal of mass spectrometry: JMS >SANIST: optimization of a technology for compound identification based on the European Union directive with applications in forensic, pharmaceutical and food analyses
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SANIST: optimization of a technology for compound identification based on the European Union directive with applications in forensic, pharmaceutical and food analyses

机译：Sanist：基于欧洲联盟指令的复合识别技术优化，具有法医，制药和食品分析中的应用

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Electrospray Ionization and collision induced dissociation tandem mass spectrometry are usually employed to obtain compound identification through a mass spectra match. Different algorithms have been developed for this purpose (for example the NIST match algorithm). These approaches compare the tandem mass spectra of the unknown analyte with the tandem mass spectra spectra of known compounds inserted in a database. The compounds are usually identified on the basis of spectral match value associated with a probability of recognition. However, this approach is not usually applied to multiple reaction monitoring transition spectra achieved by means of triple quadrupole apparatus, mainly due to the lack of a transition spectra database. The Surface Activated Chemical Ionization-Electrospray-NIST Bayesian model database search (SANIST) platform has been recently developed for new potential metabolite biomarker discovery, to confirm their identity and to use them for clinical and diagnostic applications. Here, we present an improved version of the SANIST platform that extends its application to forensic, pharmaceutical, and food analysis studies, where the compound identification rules are strict. The European Union (EU) has set directives for compound identification (EU directive 2002/657/EC). We have applied the SANIST method to identification of 11-nor-9-carboxytetrahydro-cannabinol in urine samples (an example of a forensic application), circulating levels of the immunosuppressive drug tacrolimus in blood (an example of a pharmaceutical application) and glyphosate in fruit juice (an example of a food analysis application) that meet the EU directive requirements. Copyright (C) 2016 John Wiley & Sons, Ltd.
机译：电喷雾电离和碰撞诱导离解串联质谱通常用于通过质谱匹配来获得化合物的鉴定。为此开发了不同的算法（例如NIST匹配算法）。这些方法将未知分析物的串联质谱与数据库中插入的已知化合物的串联质谱进行比较。这些化合物通常根据与识别概率相关的光谱匹配值进行识别。然而，由于缺乏过渡谱数据库，这种方法通常不适用于通过三重四极装置实现的多反应监测过渡谱。表面活化化学电离电喷雾NIST贝叶斯模型数据库搜索（SANIST）平台最近已开发出来，用于发现新的潜在代谢物生物标记物，以确认其身份，并将其用于临床和诊断应用。在这里，我们提出了SANIST平台的改进版本，将其应用扩展到法医学、药学和食品分析研究，其中化合物识别规则非常严格。欧盟（EU）制定了化合物识别指令（EU指令2002/657/EC）。我们已将SANIST方法应用于尿样中11-nor-9-羧基四氢大麻酚的鉴定（法医应用示例）、血液中免疫抑制药物他克莫司的循环水平（制药应用示例）和果汁中的草甘膦（食品分析应用示例），符合欧盟指令要求。版权所有（C）2016约翰威利父子有限公司。

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