The (Un)Certainty of Selectivity in Liquid Chromatography Tandem Mass Spectrometry
The (Un)Certainty of Selectivity in Liquid Chromatography Tandem Mass Spectrometry
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DOI：
10.1007/s13361-012-0501-0
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发表时间：
2013-01-01
影响因子：
3.2
通讯作者：
Nielen, Michel W. F.
中科院分区：
文献类型：
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作者：
Berendsen, Bjorn J. A.;Stolker, Linda A. M.;Nielen, Michel W. F.
我们开发了一种程序来确定工作在MRM采集模式下的LC-MS/MS方法的“鉴别力”，这与其选择性有关。任何化合物表现出与目标化合物相同的前体离子、产物离子和保留时间的概率被用作选择性的衡量标准。这是根据三个非常大的化合物数据库构建的经验模型计算得出的。基于最终的概率估计，可以采取额外的措施来确保明确的识别，例如选择不同或额外的产物离子。报告的程序与相对离子丰度的标准相结合，产生了一种强大的技术，可以确定任何LC-MS/MS分析的选择性，从而确定假阳性结果的风险。此外，该程序作为验证方法选择性的工具非常有用。
We developed a procedure to determine the "identification power" of an LC-MS/MS method operated in the MRM acquisition mode, which is related to its selectivity. The probability of any compound showing the same precursor ion, product ions, and retention time as the compound of interest is used as a measure of selectivity. This is calculated based upon empirical models constructed from three very large compound databases. Based upon the final probability estimation, additional measures to assure unambiguous identification can be taken, like the selection of different or additional product ions. The reported procedure in combination with criteria for relative ion abundances results in a powerful technique to determine the (un)certainty of the selectivity of any LC-MS/MS analysis and thus the risk of false positive results. Furthermore, the procedure is very useful as a tool to validate method selectivity.