Staff Publications

Staff Publications

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    'Staff publications' is the digital repository of Wageningen University & Research

    'Staff publications' contains references to publications authored by Wageningen University staff from 1976 onward.

    Publications authored by the staff of the Research Institutes are available from 1995 onwards.

    Full text documents are added when available. The database is updated daily and currently holds about 240,000 items, of which 72,000 in open access.

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Record number 436266
Title The (un)certainty of selectivity in liquid chromatography tandem mass spectrometry
Author(s) Berendsen, B.J.A.; Stolker, A.A.M.; Nielen, M.W.F.
Source Journal of the American Society for Mass Spectrometry 24 (2013). - ISSN 1044-0305 - p. 154 - 163.
DOI https://doi.org/10.1007/s13361-012-0501-0
Department(s) BU Microbiological & Chemical Food Analysis
Directie
Publication type Refereed Article in a scientific journal
Publication year 2013
Keyword(s) drug residues - lc-ms - identification - confirmation - spectra - library - fragmentation - system - food
Abstract 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. Figure
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