The (un)certainty of selectivity in liquid chromatography tandem mass spectrometry

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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
Original languageEnglish
Pages (from-to)154-163
JournalJournal of the American Society for Mass Spectrometry
Volume24
DOIs
Publication statusPublished - 2013

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Liquid chromatography
Tandem Mass Spectrometry
Liquid Chromatography
Mass spectrometry
Ions
Databases

Keywords

  • drug residues
  • lc-ms
  • identification
  • confirmation
  • spectra
  • library
  • fragmentation
  • system
  • food

Cite this

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title = "The (un)certainty of selectivity in liquid chromatography tandem mass spectrometry",
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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author = "B.J.A. Berendsen and A.A.M. Stolker and M.W.F. Nielen",
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journal = "Journal of the American Society for Mass Spectrometry",
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TY - JOUR

T1 - The (un)certainty of selectivity in liquid chromatography tandem mass spectrometry

AU - Berendsen, B.J.A.

AU - Stolker, A.A.M.

AU - Nielen, M.W.F.

PY - 2013

Y1 - 2013

N2 - 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

AB - 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

KW - drug residues

KW - lc-ms

KW - identification

KW - confirmation

KW - spectra

KW - library

KW - fragmentation

KW - system

KW - food

U2 - 10.1007/s13361-012-0501-0

DO - 10.1007/s13361-012-0501-0

M3 - Article

VL - 24

SP - 154

EP - 163

JO - Journal of the American Society for Mass Spectrometry

JF - Journal of the American Society for Mass Spectrometry

SN - 1044-0305

ER -