Harnessing the Full Power of Chemometric-Based Analysis of Total Reflection X-ray Fluorescence Spectral Data to Boost the Identification of Seafood Provenance and Fishing Areas
Bernardo Duarte,
Renato Mamede,
João Carreiras,
Irina A. Duarte,
Isabel Caçador,
Patrick Reis-Santos,
Rita P. Vasconcelos,
Carla Gameiro,
Pedro Ré,
Susanne E. Tanner,
Vanessa F. Fonseca
Affiliations
Bernardo Duarte
MARE—Marine and Environmental Sciences Centre & ARNET—Aquatic Research Infrastructure Network Associated Laboratory, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal
Renato Mamede
MARE—Marine and Environmental Sciences Centre & ARNET—Aquatic Research Infrastructure Network Associated Laboratory, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal
João Carreiras
MARE—Marine and Environmental Sciences Centre & ARNET—Aquatic Research Infrastructure Network Associated Laboratory, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal
Irina A. Duarte
MARE—Marine and Environmental Sciences Centre & ARNET—Aquatic Research Infrastructure Network Associated Laboratory, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal
Isabel Caçador
MARE—Marine and Environmental Sciences Centre & ARNET—Aquatic Research Infrastructure Network Associated Laboratory, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal
Patrick Reis-Santos
Southern Seas Ecology Laboratories, School of Biological Sciences, The University of Adelaide, Adelaide, SA 5005, Australia
Rita P. Vasconcelos
IPMA—Instituto Português do Mar e da Atmosfera, Av. Dr. Alfredo Magalhães Ramalho 6, 1495-165 Algés, Portugal
Carla Gameiro
IPMA—Instituto Português do Mar e da Atmosfera, Av. Dr. Alfredo Magalhães Ramalho 6, 1495-165 Algés, Portugal
Pedro Ré
MARE—Marine and Environmental Sciences Centre & ARNET—Aquatic Research Infrastructure Network Associated Laboratory, Laboratório Marítimo da Guia, Faculdade de Ciências, Universidade de Lisboa, Avenida Nossa Senhora do Cabo, 2750-374 Cascais, Portugal
Susanne E. Tanner
MARE—Marine and Environmental Sciences Centre & ARNET—Aquatic Research Infrastructure Network Associated Laboratory, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal
Vanessa F. Fonseca
MARE—Marine and Environmental Sciences Centre & ARNET—Aquatic Research Infrastructure Network Associated Laboratory, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal
Provenance and traceability are crucial aspects of seafood safety, supporting managers and regulators, and allowing consumers to have clear information about the origin of the seafood products they consume. In the present study, we developed an innovative spectral approach based on total reflection X-ray fluorescence (TXRF) spectroscopy to identify the provenance of seafood and present a case study for five economically relevant marine species harvested in different areas of the Atlantic Portuguese coast: three bony fish—Merluccius merluccius, Scomber colias, and Sparus aurata; one elasmobranch—Raja clavata; one cephalopod—Octopus vulgaris. Applying a first-order Savitzky–Golay transformation to the TXRF spectra reduced the potential matrix physical effects on the light scattering of the X-ray beam while maintaining the spectral differences inherent to the chemical composition of the samples. Furthermore, a variable importance in projection partial least-squares discriminant analysis (VIP-PLS-DA), with k − 1 components (where k is the number of geographical origins of each seafood species), produced robust high-quality models of classification of samples according to their geographical origin, with several clusters well-evidenced in the dispersion plots of all species. Four of the five species displayed models with an overall classification above 80.0%, whereas the lowest classification accuracy for S. aurata was 74.2%. Notably, about 10% of the spectral features that significantly contribute to class differentiation are shared among all species. The results obtained suggest that TXRF spectra can be used for traceability purposes in seafood species (from bony and cartilaginous fishes to cephalopods) and that the presented chemometric approach has an added value for coupling with classic TXRF spectral peak deconvolution and elemental quantification, allowing characterization of the geographical origin of samples, providing a highly accurate and informative dataset in terms of food safety.
