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Innovative methodology to transfer conventional GC-MS heroin profiling to UHPLC-MS/MS

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Abstract

Nowadays, in forensic laboratories, heroin profiling is frequently carried out by gas chromatography coupled with mass spectrometry (GC-MS). This analytical technique is well established, provides good sensitivity and reproducibility, and allows the use of large databases. Despite those benefits, recently introduced analytical techniques, such as ultra-high-pressure liquid chromatography (UHPLC), could offer better chromatographic performance, which needs to be considered to increase the analysis throughput for heroin profiling. With the latter, chromatographic conditions were optimized through commercial modeling software and two atmospheric pressure ionization sources were evaluated. Data obtained from UHPLC–MS/MS were thus transferred, thanks to mathematical models to mimic GC-MS data. A calibration and a validation set of representative heroin samples were selected among the database to establish a transfer methodology and assess the models’ abilities to transfer using principal component analysis and hierarchical classification analysis. These abilities were evaluated by computing the frequency of successful classification of UHPLC–MS/MS data among GC-MS database. Seven mathematical models were tested to adjust UHPLC–MS/MS data to GC-MS data. A simplified mathematical model was finally selected and offered a frequency of successful transfer equal to 95%.

 

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Acknowledgments

The author would like to thank the Fonds de la Recherche Scientifique (F.R.S.-FNRS) for the research grant and the Walloon Region of Belgium for the FIRST-DEI convention funds no. 516130. The authors wish also to acknowledge Waters for the loan of ACQUITY TQD instrument as well as Dr. A. Tei from Waters for the implementation of the APPI source.

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Authors and Affiliations

  1. Laboratory of Analytical Chemistry, Department of Pharmacy, CIRM, University of Liège, Avenue de l’Hôpital 1, B36, Tour4, +2, 4000, Liège, Belgium

    B. Debrus, P. Lebrun & P. Hubert

  2. School of Criminal Sciences, University of Lausanne, UNIL-Sorge, Bâtiment Batochime 6407, 1015, Lausanne, Switzerland

    J. Broséus & P. Esseiva

  3. School of Pharmaceutical Sciences, University of Geneva, University of Lausanne, Boulevard d’Yvoy 20, 1211, Geneva 4, Switzerland

    D. Guillarme, J.-L. Veuthey & S. Rudaz

Authors
  1. B. Debrus
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  2. J. Broséus
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  3. D. Guillarme
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  4. P. Lebrun
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  5. P. Hubert
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  6. J.-L. Veuthey
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  7. P. Esseiva
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  8. S. Rudaz
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Corresponding authors

Correspondence to B. Debrus or S. Rudaz.

Additional information

Published in the special issue on Advances in Analytical Mass Spectrometry with Guest Editor Maria Careri.

Appendix

Appendix

The fully described equations of the seven simplified models are given here.

$$ \begin{array}{*{20}{c}} {{\hbox{ME}}{{\hbox{C}}_{\rm{GC}}}{ = } - {0}{.151 + 0}{.990}\,{\hbox{ME}}{{\hbox{C}}_{\rm{UHPLC}}}{ + 0}{.056}\,{\hbox{A}}{{\hbox{C}}_{\rm{UHPLC}}}} \hfill \\{{\hbox{A}}{{\hbox{C}}_{\rm{GC}}}{ = 0}{.217 + 1}{.087}\,{\hbox{A}}{{\hbox{C}}_{\rm{UHPLC}}} - {0}{.332}\,{\hbox{PA}}{{\hbox{P}}_{\rm{UHPLC}}}} \hfill \\{{\hbox{AcT}}{{\hbox{B}}_{\rm{GC}}}{ = 0}{.264 + 1}{.129}\,{\hbox{AcT}}{{\hbox{B}}_{\rm{UHPLC}}}{ + 0}{.176}\,{\hbox{PA}}{{\hbox{P}}_{\rm{UHPLC}}} - {0}{.069}\,{\hbox{AcT}}{{\hbox{B}}_{\rm{UHPLC}}} \cdot {\hbox{MA}}{{\hbox{M}}_{\rm{UHPLC}}} - {0}{.074}\,{\hbox{AcT}}{{\hbox{B}}_{\rm{UHPLC}}}^{{2}} \cdot {\hbox{PA}}{{\hbox{P}}_{\rm{UHPLC}}}} \hfill \\{{\hbox{MA}}{{\hbox{M}}_{\rm{GC}}}{ = 0}{.136 + 0}{.882}\,{\hbox{MA}}{{\hbox{M}}_{\rm{UHPLC}}} - {0}{.234}\,{\hbox{AcT}}{{\hbox{B}}_{\rm{UHPLC}}}} \hfill \\{{\hbox{DA}}{{\hbox{M}}_{\rm{GC}}}{ = 0}{.246 + 0}{.546}\,{\hbox{DA}}{{\hbox{M}}_{\rm{UHPLC}}}{ + 0}{.442}\,{\hbox{A}}{{\hbox{C}}_{\rm{UHPLC}}} - {0}{.261}\,{\hbox{MA}}{{\hbox{M}}_{\rm{UHPLC}}}} \hfill \\{{\hbox{PA}}{{\hbox{P}}_{\rm{GC}}}{ = } - {0}{.607 + 0}{.207}\,{\hbox{PA}}{{\hbox{P}}_{\rm{UHPLC}}}{ + 0}{.289}\,{\hbox{NO}}{{\hbox{S}}_{\rm{UHPLC}}} - {0}{.034}\,{\hbox{ME}}{{\hbox{C}}_{\rm{UHPLC}}}^{{2}}{ + 0}{.225}\,{\hbox{PA}}{{\hbox{P}}_{\rm{UHPLC}}} \cdot {\hbox{MA}}{{\hbox{M}}_{\rm{UHPLC}}}} \hfill \\{{\hbox{NO}}{{\hbox{S}}_{\rm{GC}}}{ = } - {0}{.359 + 0}{.729}\,{\hbox{NO}}{{\hbox{S}}_{\rm{UHPLC}}} - {0}{.220}\,{\hbox{A}}{{\hbox{C}}_{\rm{UHPLC}}}{ + 0}{.315}\,{\hbox{NO}}{{\hbox{S}}_{\rm{UHPLC}}} \cdot {\hbox{PA}}{{\hbox{P}}_{\rm{UHPLC}}}} \hfill \\\end{array} $$

Mathematical terms were labeled according to the compound, with subscripts corresponding to the analytical technique.

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Debrus, B., Broséus, J., Guillarme, D. et al. Innovative methodology to transfer conventional GC-MS heroin profiling to UHPLC-MS/MS. Anal Bioanal Chem 399, 2719–2730 (2011). https://doi.org/10.1007/s00216-010-4282-7

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