title: Advantages of PARAFAC calibration in the determination of malachite green and its metabolite in fish by liquid chromatography-tandem mass spectrometry.
abstract: This paper reports the properties and advantages of the three-way calibration models based on parallel factor analysis (PARAFAC) in the simultaneous determination of malachite green (MG) and its metabolite (leucomalachite green, LMG) in trout. A recently method proposed by community reference laboratory AFSSA-LERMVD (Fougères, France) has been used. The method is based on liquid chromatography-triple quadrupole mass spectrometry (LC-MS/MS) in multiple reaction monitoring (MRM) mode. The validation of the method has been carried out taking into account the Decision 2002/657/EC. The figures of merit for PARAFAC and univariate calibration models of six non-consecutive days analyzed during a month were evaluated. With the samples of the first 3 days, calibration models were built and the fish fortification samples of the other days were predicted. Decision limits (CCalpha, alpha=0.01), detection capabilities (CCbeta, beta=0.05) and mean relative errors in absolute value (in calibration and with test samples) obtained with PARAFAC calibrations were more homogeneous than the ones obtained with the univariate calibrations, especially in LMG. These figures of merit were in the range of 0.2-0.83 microg kg(-1) (CCbeta) and 0.2-0.49 microg kg(-1) (CCalpha), whereas mean relative errors in absolute value were in the range of 1.1-7.4% in calibration and 3-12% in test samples for MG and LMG with PARAFAC calibrations. The PARAFAC calibrations allow detecting the test samples which are not similar to the calibration samples and in this way their wrong quantification is avoided.
authors.affiliation: Department of Chemistry, Faculty of Sciences, University of Burgos, Pza. Misael Bañuelos s/n, 09001 Burgos, Spain.
authors.forename: David
authors.initials: D
authors.lastname: Arroyo
authors.forename: M Cruz
authors.initials: MC
authors.lastname: Ortiz
authors.forename: Luis A
authors.initials: LA
authors.lastname: Sarabia
authors.forename: Francisco
authors.initials: F
authors.lastname: Palacios
mesh_terms: D000814:Aniline Compounds / Q000032:analysis; D000818:Animals; D002138:Calibration; D002853:Chromatography, Liquid / Q000379:methods*; D005163:Factor Analysis, Statistical; D010573:Pesticide Residues / Q000032:analysis*; D015203:Reproducibility of Results; D012394:Rosaniline Dyes / Q000032:analysis* / Q000378:metabolism; D053719:Tandem Mass Spectrometry / Q000379:methods*; D014337:Trout
chemical_list: D000814:Aniline Compounds; D010573:Pesticide Residues; D012394:Rosaniline Dyes; C005095:malachite green; C015320:leucomalachite green