Improving Accuracy and Confidence of Chemical Identification by Gas Chromatography/Vacuum Ultraviolet Spectroscopy-Mass Spectrometry: Parallel Gas Chromatography, Vacuum Ultraviolet, and Mass Spectrometry Library Searches.
Improving Accuracy and Confidence of Chemical Identification by Gas Chromatography/Vacuum Ultraviolet Spectroscopy-Mass Spectrometry: Parallel Gas Chromatography, Vacuum Ultraviolet, and Mass Spectrometry Library Searches.
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通过气相色谱/真空紫外光谱-质谱提高化学鉴定的准确性和置信度：并行气相色谱、真空紫外和质谱库搜索。
DOI：
10.1021/acs.analchem.8b04028
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发表时间：
2018
影响因子：
7.4
通讯作者：
T. Solouki
中科院分区：
文献类型：
--
作者：
Ian G. M. Anthony;Matthew R. Brantley;Adam R. Floyd;Christina A. Gaw;T. Solouki
化学鉴定通常依赖于将测量的化学性质和/或未知物的光谱“指纹”与其预编译的库进行匹配。色谱法、吸收光谱法和质谱法都是提供适合库搜索的化学测量数据库的分析方法。有时，使用传统的单库或单域搜索可能会导致未知物的错误识别。为了改进化学鉴定，我们提出了一种串联气相色谱/真空紫外质谱 (GC/VUV-MS) 化学鉴定方法，该方法利用 GC、VUV 光谱和质谱分析的数据库进行“多域”库搜索。使用标准化学混合物以及芳香化合物作为测试用例，我们证明了利用 GC、VUV 和 MS 数据进行多数据库库搜索可以完全正确地识别此处检查的化学混合物，而仅使用 MS 或 VUV 库搜索只能分别以 69.2% 或 88.5% 的成功率进行识别。此外，我们引入了独立于图书馆和数据域的指标来评估图书馆搜索结果的置信度。使用多域库搜索可以提高化学分配的准确性和置信度。
Chemical identification often relies on matching measured chemical properties and/or spectral "fingerprints" of unknowns against their precompiled libraries. Chromatography, absorption spectroscopy, and mass spectrometry are all among analytical approaches that provide chemical measurement databases amenable to library searching. Occasionally, using conventional single-library or single-domain searches can lead to misidentification of unknowns. To improve chemical identification, we present a tandem gas chromatography/vacuum ultraviolet-mass spectrometry (GC/VUV-MS) chemical identification approach that utilizes databases from GC, VUV spectroscopy, and mass spectrometry analyses for a "multidomain" library search. Using standard chemical mixtures as well as aroma compounds as test cases, we demonstrate that multidatabase library searches utilizing GC, VUV, and MS data results in fully correct identification of chemical mixtures examined here that could only be identified with a 69.2% or an 88.5% success rate with MS or VUV library searches alone, respectively. Additionally, we introduce a library- and data domain-independent metric for evaluating the confidence of library search results. Using multidomain library searches improves both the chemical assignment accuracy and confidence.