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Non-target screening of halogenated microcontaminants in tuna samples by GCxGC-ToF MS

AutorEscobar-Arnanz, Juan; Ramos, Lourdes
Fecha de publicaciónoct-2015
CitaciónXV Reunión Científica de la Sociedad Española de Cromatografía y Técnias Afines- SECyTA 2015
ResumenComprehensive gas chromatography coupled to a time-of-flight mass spectrometer analyzer (GC×GC−TOF MS) is recognized as a powerful separation technique that, when combined with an appropriate (generic) sample preparation technique, can provide information simultaneously for targeted and non-targeted compounds [1]. In this type of study, the feasibility of the technique to generate structured chromatograms is an additional feature that contributes to the identification of analytes and families of analytes for which standards are not available and so to the (virtual) identification of known-unknown and unknown compounds when only mass spectral information is available. However, when analyzing complex extracts, the manual inspection of all compounds detected, even for a particular region of the contour plot, can be a tedious and laborious work. For these types of samples, when the interest focus on a particular category of compounds, the use of classification tools can effectively contribute to further reduce the initial data set through its automatic filtering on the base of, for example, specific structural characteristics. In this work, classifications and scripts (mass spectral filtering) software was employed to process data generated using GC×GC−ToF MS for bluefin tuna muscles subjected to a rather generic sample preparation procedure, i.e. Soxhlet extraction and acidic fat removal [1]. The script function was based on that reported on [2] and described to recognize a generic halogenated isotope cluster pattern. Therefore, in practice, it allowed the automatic and simultaneous filtering and visualization on the contour plot of the detected chlorinated, brominated, or mixed Cl-Br compounds in the investigated samples. Once optimized, the proposed scripting and classification tool allowed the successful classification of 96% of the halogenated compounds present in a standard mixture containing 114 compounds, including PCBs, organochlorinated pesticides, PBDEs, MeO-PBDES, PBBs, and other naturally occurring organobrominated compounds. When applied to the analysis of a real tune extract, it resulted in a significant reduction of the time required for data treatment by identifying as organohalogenated among only some 4-5% of the ca. 10000-5000 initially detected peaks. Manual inspection of this sub-data set revealed an average identification accuracy of ca. 75%. Up to know, 249 chlorinated-, brominated- and mixed Cl-Br- compounds belonging to 20 general classes were identified in the 10 Mediterranean bluefin tuna muscles investigated. Identified compounds included targeted and non-targeted legacy, emerging and naturally occurring compounds. [1] M. Pena-Abaurrea, A. Covaci, L. Ramos, J. Chromatogr. A 1218 (2011) 6995-7002. [2] M. Pena-Abaurrea, K. J. Jobst, R. Ruffolo, L. Shen, R. McCrindle, P. A. Helm, E. J. Reiner. Environ. Sci. Technol. 48 (2014) 9591-9599. Acknowledgements. Authors thank MINECO for funding (CTQ2012-32957).
DescripciónTrabajo presentado a la XV Reunión Científica de la Sociedad Española de Cromatografía y Técnicas Afines (SECyTA) celebrada en Castellón de la Plana del 28 al 30 de octubre de 2015
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