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Identifying Small Molecules via High Resolution Mass Spectrometry: Communicating Confidence

机译：通过高分辨率质谱鉴定小分子：传达信心

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摘要

The increased availability of high resolution mass spectrometry (HR-MS) in chemical analysis has dramatically improved the detection and identification of compounds in environmental (and other) samples. This has opened up new research opportunities in environmental sciences, demonstrated by over 200 research papers per year, increasing strongly (source: SCOPUS keywords "high resolution mass spectromet", subject "envi"). The elucidation of small molecules such as emerging pollutants and their transformation products using HR-MS-based suspect and nontarget analysis is gaining in relevance, also in other fields (e.g., metabolomics, drug discovery, forensics). However, confidence in these HR-MS-based identifications varies between studies and substances, since it is not always possible or even meaningful to synthesize each substance or confirm them via complementary methods (e.g., nuclear magnetic resonance). These varying levels of confidence are very difficult to communicate to readers concisely and accurately.
机译：化学分析中高分辨率质谱（HR-MS）可用性的提高大大改善了环境（和其他）样品中化合物的检测和鉴定。这就为环境科学开辟了新的研究机会，每年有200多篇研究论文证明了这一点，并且增长势头强劲（来源：SCOPUS关键字“高分辨率质谱仪”，主题“ envi”）。使用基于HR-MS的可疑和非目标分析来阐明新兴污染物及其转化产物之类的小分子在其他领域（例如，代谢组学，药物发现，法医）也越来越重要。但是，对于基于HR-MS的这些鉴定，其信心因研究与物质而异，因为合成每种物质或通过补充方法（例如核磁共振）进行确认并不总是可能甚至有意义。这些不同程度的置信度很难简洁准确地传达给读者。

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  • 来源
    《Environmental Science & Technology》 |2014年第4期|2097-2098|共2页
  • 作者

    Emma L. Schymanski; Junho Jeon; Rebekka Guide; Kathrin Fenner; Matthias Ruff; Heinz P. Singer; Juliane Hollender;

  • 作者单位

    Eawag: Swiss Federal Institute of Aquatic Science and Technology, UEberlandstrasse 133, 8600 Duebendorf, Switzerland;

    Eawag: Swiss Federal Institute of Aquatic Science and Technology, UEberlandstrasse 133, 8600 Duebendorf, Switzerland;

    Eawag: Swiss Federal Institute of Aquatic Science and Technology, UEberlandstrasse 133, 8600 Duebendorf, Switzerland,Institute of Biogeochemistry and Pollutant Dynamics, ETH Zurich, 8092, Zurich, Switzerland;

    Eawag: Swiss Federal Institute of Aquatic Science and Technology, UEberlandstrasse 133, 8600 Duebendorf, Switzerland,Institute of Biogeochemistry and Pollutant Dynamics, ETH Zurich, 8092, Zurich, Switzerland;

    Eawag: Swiss Federal Institute of Aquatic Science and Technology, UEberlandstrasse 133, 8600 Duebendorf, Switzerland;

    Eawag: Swiss Federal Institute of Aquatic Science and Technology, UEberlandstrasse 133, 8600 Duebendorf, Switzerland;

    Eawag: Swiss Federal Institute of Aquatic Science and Technology, UEberlandstrasse 133, 8600 Duebendorf, Switzerland,Institute of Biogeochemistry and Pollutant Dynamics, ETH Zurich, 8092, Zurich, Switzerland;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
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