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Quantitative and qualitative analysis of polycyclic aromatic hydrocarbons in urine samples using a non-separative method based on mass spectrometry

Martín Santos, Patricia, del Nogal Sánchez, Miguel, Pérez Pavón, José Luis, Moreno Cordero, Bernardo
Talanta 2018 v.181 pp. 373-379
chromatography, liquid-liquid extraction, mass spectrometry, models, polycyclic aromatic hydrocarbons, qualitative analysis, silica, solvents, spectrometers, temperature, urine
In this work, a method for the quantitative and qualitative analysis of 11 polycyclic aromatic hydrocarbons (PAHs) in urine samples is reported. The method is based on the coupling of a programmed temperature vaporizer (PTV) with a quadrupole mass spectrometer (qMS), via a deactivated fused silica tubing. Before the PTV-qMS analysis, the samples were subjected to a liquid-liquid extraction (LLE).The method was rapid since no chromatographic separation was performed. The samples were introduced directly into the PTV, and the analytes were trapped in the Tenax-TA® packed liner while the solvent was purged. After that, all the compounds reached the mass spectrometer, obtaining the fingerprint of the analysed samples.Urine samples free of PAHs and the same samples spiked with the compounds were analysed. The resulting profile signals were used to quantify the analytes using multivariate calibration, and to classify the samples according to the presence or absence of the PAHs. In the latter task, non-supervised and supervised pattern recognition techniques were employed. The calibration models worked satisfactorily and errors lower or equal to 15% were obtained, in most cases, when an external validation set was analysed. Regarding the classification of the samples, most of the supervised pattern recognition techniques provided excellent results (100% success), where all of the samples were classified correctly.