Journal
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
Volume 24, Issue 1, Pages 154-163Publisher
SPRINGER
DOI: 10.1007/s13361-012-0501-0
Keywords
Liquid chromatography; Mass spectrometry; Selectivity; Identification; Confirmation; Uncertainty; Precursor ion; Product ion; Retention time
Funding
- Dutch Ministry of Economic Affairs, Agriculture, and Innovation
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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.
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