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首页> 外文期刊>Journal of mass spectrometry: JMS >On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library: 2. Optimization and characterization of the search algorithm
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On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library: 2. Optimization and characterization of the search algorithm

机译：关于串联质谱参考库的仪器间和实验室间的可转移性：2.搜索算法的优化和特征

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摘要

A sophisticated matching algorithm developed for highly efficient identity search within tandem mass spectral libraries is presented. For the optimization of the search procedure a collection of 410 tandem mass spectra corresponding to 22 compounds was used. The spectra were acquired in three different laboratories on four different instruments. The following types of tandem mass spectrometric instruments were used: quadrupole-quadrupole-time-of-flight (QqTOF), quadrupole-quadrupole-linear ion trap (QqLIT), quadrupole-quadrupole-quadrupole (QqQ), and linear ion trap-Fourier transform ion cyclotron resonance mass spectrometer (LIT-FTICR). The obtained spectra were matched to an established MS/MS-spectral library that contained 3759 MS/MS-spectra corresponding to 402 different reference compounds. All 22 test compounds were part of the library. A dynamic intensity cut-off, the search for neutral losses, and optimization of the formula used to calculate the match probability were shown to significantly enhance the performance of the presented library search approach. With the aid of these features the average number of correct assignments was increased to 98%. For statistical evaluation of the match reliability the set of fragment ion spectra was extended with 300 spectra corresponding to 100 compounds not included in the reference library. Performance was checked with the aid of receiver operating characteristic (ROC) curves. Using the magnitude of the match probability as well as the precursor ion mass as benchmarks to rate the obtained top hit, overall correct classification of a compound being included or not included in the mass spectrometric library, was obtained in more than 95% of cases clearly indicating a high predictive accuracy of the established matching procedure.
机译：提出了为在串联质谱库中进行高效身份搜索而开发的复杂匹配算法。为了优化搜索程序，使用了对应于22种化合物的410个串联质谱图。光谱是在四个不同仪器的三个不同实验室中获得的。使用了以下类型的串联质谱仪：四极杆-四极杆飞行时间（QqTOF），四极杆-四极杆线性离子阱（QqLIT），四极杆-四极杆-四极杆（QqQ）和线性离子阱-傅里叶变换离子回旋共振质谱仪（LIT-FTICR）。将获得的光谱与建立的MS / MS光谱库进行匹配，该库包含3759个MS / MS光谱，对应于402种不同的参考化合物。所有22种测试化合物都是该库的一部分。动态强度截止，中性损失的搜索以及用于计算匹配概率的公式的优化显示出显着增强了所提出的库搜索方法的性能。借助这些功能，正确分配的平均数量增加到98％。为了对匹配可靠性进行统计评估，将碎片离子光谱集扩展了300个光谱，这些光谱对应于参考库中未包含的100种化合物。通过接收器工作特性（ROC）曲线检查性能。使用匹配概率的大小以及前体离子质量作为基准来对获得的最佳结果进行评分，在95％以上的情况下，可以清楚地获得质谱库中是否包含化合物的总体正确分类表示已建立的匹配过程具有很高的预测准确性。

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