Three-way PARAFAC decomposition of chromatographic data for the unequivocal identification and quantification of compounds in a regulatory framework

SANTE/11813/2017, 2017 Document No SANCO/12495/2011, 2011 2002, Commission Decision 2002/657/EC of 12 August 2002, implementing Council Directive 96/23/EC concerning the performance of analytical methods and the interpretation of results, Off. J. Eur. Commun. EUR 27529 EN, 2015 Ortiz, 2007, Quantitative determination in chromatographic analysis based on n-way calibration strategies, J. Chromatogr. A, 1158, 94, 10.1016/j.chroma.2007.04.047 Real, 2012, Develop a multiway chemometric-based analytical method fulfilling regulatory identification criteria: application to GC/MS pesticide residue analysis, J. Chromatogr. B, 910, 122, 10.1016/j.jchromb.2012.05.017 Morales, 2012, Usefulness of a PARAFAC decomposition in the fiber selection procedure to determine chlorophenols by means SPME-GC/MS, Anal. Bioanal. Chem., 403, 1095, 10.1007/s00216-011-5545-7 Herrero, 2014, Determination of dichlobenil and its major metabolite (BAM) in onions by PTV-GC/MS using PARAFAC2 and experimental design methodology, Chemometr. Intell. Lab. Syst., 133, 92, 10.1016/j.chemolab.2013.12.001 Oca, 2013, Optimization of a GC/MS procedure that uses parallel factor analysis for the determination of bisphenols and their diglycidyl ethers after migration from polycarbonate tableware, Talanta, 106, 266, 10.1016/j.talanta.2012.10.086 Rubio, 2014, Optimization of a headspace solid-phase microextraction and gas chromatography/mass spectrometry procedure for the determination of aromatic amines in water and in polyamide spoons, Chemometr. Intell. Lab. Syst., 133, 121, 10.1016/j.chemolab.2014.01.013 García, 2004, Robustness of the extraction step when parallel factor analysis (PARAFAC) is used to quantify sulfonamides in kidney by high performance liquid chromatography-diode array detection (HPLC-DAD), Analyst, 129, 766, 10.1039/B404320K Arroyo, 2009, Determination and identification, according to European Union Decision 2002/657/EC, of malachite green and its metabolite in fish by liquid chromatography-tandem mass spectrometry using an optimized extraction procedure and three-way calibration, J. Chromatogr. A, 1216, 5472, 10.1016/j.chroma.2009.05.076 Rubio, 2012, Advantages of a programmed temperature vaporizer inlet and parallel factor analysis in the determination of triazines in the presence of non-intentionally added substances by gas chromatography, Anal. Bioanal. Chem., 403, 1131, 10.1007/s00216-011-5428-y Booksh, 1994, Theory of analytical chemistry, Anal. Chem., 66, 782A, 10.1021/ac00087a718 B.M. Wise, N.B. Gallagher, R. Bro, J.M. Shaver, W. Winding, R.S. Koch, PLS Toolbox 8.5.2, Eigenvector Research Inc., Wenatchee, WA, USA. 2017 2010 Sarabia, 1994, DETARCHI. A program for detection limits with specified assurance probabilities and characteristic curves of detection, Trac. Trends Anal. Chem., 13, 1, 10.1016/0165-9936(94)85052-6 Rubio, 2019, Improvement in the identification and quantification of UV filters and additives in sunscreen cosmetic creams by gas chromatography/mass spectrometry through three-way calibration techniques, Talanta, 205, 120156, 10.1016/j.talanta.2019.120156 Arce, 2019, Kinetic models of migration of melamine and formaldehyde from melamine kitchenware with data of liquid chromatography, J. Chromatogr. A, 1599, 115, 10.1016/j.chroma.2019.04.006 Andersson, 2000, The N-way toolbox for MATLAB, Chemometr. Intell. Lab. Syst., 52, 1, 10.1016/S0169-7439(00)00071-X Bro, 1999, Exploratory study of sugar production using fluorescence spectroscopy and multi-way analysis, Chemometr. Intell. Lab. Syst., 46, 133, 10.1016/S0169-7439(98)00181-6 Bro, 2003, A new efficient method for determining the number of components in PARAFAC models, J. Chemometr., 17, 274, 10.1002/cem.801 Ortiz, 2015, Usefulness of PARAFAC for the quantification, identification, and description of analytical data, 37, 10.1016/B978-0-444-63527-3.00002-3 Kiers, 1999, PARAFAC2 – part I. A direct fitting algorithm for the PARAFAC2 model, J. Chemometr., 13, 275, 10.1002/(SICI)1099-128X(199905/08)13:3/4<275::AID-CEM543>3.0.CO;2-B Bro, 1999, PARAFAC2 – part II. Modelling chromatographic data with retention time shifts, J. Chemometr., 13, 295, 10.1002/(SICI)1099-128X(199905/08)13:3/4<295::AID-CEM547>3.0.CO;2-Y Ottensmann, 2018, GCalignR: an R package for aligning gas-chromatography data for ecological and evolutionary studies, PloS One, 13, 10.1371/journal.pone.0198311 Li, 2019, Peak alignment of gas chromatography–mass spectrometry data with deep learning, J. Chromatogr. A, 1604, 460476, 10.1016/j.chroma.2019.460476 WADA Technical Document – TD2015IDCR, 2015 2009, Regulation (EC) No 1223/2009 of the European Parliament and of the council of 30 November 2009 on cosmetic products, Off. J. Eur. Union, L342, 59 2017, Commission regulation (EU) 2017/238 of 10 February amending annex VI to regulation (EC) No 1223/2009 of the European Parliament and of the council on cosmetic products, Off. J. Eur. Union, L36, 37 Haarhoff, 1966, Concentration dependence of elution curves in non-ideal gas chromatography, Atom. Energy Board, 38, 573 European Commission Regulation (EU), 2011, No 10/2011 of 14 January 2011 on plastic materials and articles intended to come into contact with food, Off. J. Eur. Union L, 12, 1 2011 2011, Commission regulation (EU), No 1282/2011 of 28 November 2011 amending and correcting commission regulation (EU) No 10/2011 on plastic materials and articles intended to come into contact with food, Off. J. Eur. Union, L328