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首页> 外文期刊>Journal of mass spectrometry: JMS >Evaluation of mass spectral library search algorithms implemented in commercial software
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Evaluation of mass spectral library search algorithms implemented in commercial software

机译：评估商用软件中实现的质谱库搜索算法

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摘要

Performance of several library search algorithms (against EI mass spectral databases) implemented in commercial software products (ACD/SPECDB, CHEMSTATION, GC/MS SOLUTION and MS SEARCH) was estimated. Test set contained 1000 mass spectra, which were randomly selected from NIST'08 (RepLib) mass spectral database. It was shown that composite (also known as identity) algorithm implemented in MS SEARCH (NIST) software gives statistically the best results: the correct compound occupied the first position in the list of possible candidates in 81% of cases; the correct compound was within the list of top ten candidates in 98% of cases. It was found that use of presearch option can lead to rejection of the correct answer from the list of possible candidates (therefore presearch option should not be used, if possible). Overall performance of library search algorithms was estimated using receiver operating characteristic curves. Copyright (C) 2015 John Wiley & Sons, Ltd.
机译：评估了在商业软件产品（ACD / SPECDB，CHEMSTATION，GC / MS SOLUTION和MS SEARCH）中实现的几种库搜索算法（针对EI质谱数据库）的性能。测试集包含1000个质谱图，这些质谱图是从NIST'08（RepLib）质谱数据库中随机选择的。结果表明，在MS SEARCH（NIST）软件中实施的复合（也称为身份）算法在统计上可获得最佳结果：在81％的情况下，正确的化合物占据了可能候选对象列表的第一位;在98％的案例中，正确的化合物在前十名候选者列表中。发现使用预搜索选项可能导致拒绝可能候选者列表中的正确答案（因此，如果可能，不应使用预搜索选项）。使用接收器工作特性曲线估算了图书馆搜索算法的整体性能。版权所有（C）2015 John Wiley＆Sons，Ltd.

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