Article (Scientific journals)
Innovative methodology to transfer conventional GC-MS heroin profiling to UHPLC-MS/MS
Debrus, Benjamin; Broséus, Julian; Guillarme, Davy et al.
2011In Analytical and Bioanalytical Chemistry, 399 (8), p. 2719-2730
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Keywords :
Heroin profiling; Principal component analysis; Hierarchical classification analysis; UHPLC–MS/MS; Multiple linear regression; Transfer
Abstract :
[en] 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%.
Disciplines :
Pharmacy, pharmacology & toxicology
Physical, chemical, mathematical & earth Sciences: Multidisciplinary, general & others
Author, co-author :
Debrus, Benjamin ;  Université de Liège - ULiège > Département de pharmacie > Chimie analytique
Broséus, Julian
Guillarme, Davy
Lebrun, Pierre ;  Université de Liège - ULiège > Département de pharmacie > Chimie analytique
Hubert, Philippe  ;  Université de Liège - ULiège > Département de pharmacie > Chimie analytique
Veuthey, Jean-Luc
Esseiva, Pierre
Rudaz, Serge
Language :
English
Title :
Innovative methodology to transfer conventional GC-MS heroin profiling to UHPLC-MS/MS
Publication date :
March 2011
Journal title :
Analytical and Bioanalytical Chemistry
ISSN :
1618-2642
eISSN :
1618-2650
Publisher :
Springer Science & Business Media B.V., Berlin, Germany
Special issue title :
Special issue: Advances in Analytical Mass Spectrometry with Guest Editor Maria Careri
Volume :
399
Issue :
8
Pages :
2719-2730
Peer reviewed :
Peer Reviewed verified by ORBi
Funders :
F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE]
DGTRE - Région wallonne. Direction générale des Technologies, de la Recherche et de l'Énergie [BE]
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