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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\u2014Merluccius merluccius, Scomber colias, and Sparus aurata; one elasmobranch\u2014Raja clavata; one cephalopod\u2014Octopus vulgaris. Applying a first-order Savitzky\u2013Golay 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 \u2212 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.<\/jats:p>","DOI":"10.3390\/foods11172699","type":"journal-article","created":{"date-parts":[[2022,9,5]],"date-time":"2022-09-05T23:35:57Z","timestamp":1662420957000},"page":"2699","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["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"],"prefix":"10.3390","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1914-7435","authenticated-orcid":false,"given":"Bernardo","family":"Duarte","sequence":"first","affiliation":[{"name":"MARE\u2014Marine and Environmental Sciences Centre & ARNET\u2014Aquatic Research Infrastructure Network Associated Laboratory, Faculdade de Ci\u00eancias, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal"},{"name":"Departamento de Biologia Vegetal, Faculdade de Ci\u00eancias, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3702-5474","authenticated-orcid":false,"given":"Renato","family":"Mamede","sequence":"additional","affiliation":[{"name":"MARE\u2014Marine and Environmental Sciences Centre & ARNET\u2014Aquatic Research Infrastructure Network Associated Laboratory, Faculdade de Ci\u00eancias, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1110-488X","authenticated-orcid":false,"given":"Jo\u00e3o","family":"Carreiras","sequence":"additional","affiliation":[{"name":"MARE\u2014Marine and Environmental Sciences Centre & ARNET\u2014Aquatic Research Infrastructure Network Associated Laboratory, Faculdade de Ci\u00eancias, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal"}]},{"given":"Irina A.","family":"Duarte","sequence":"additional","affiliation":[{"name":"MARE\u2014Marine and Environmental Sciences Centre & ARNET\u2014Aquatic Research Infrastructure Network Associated Laboratory, Faculdade de Ci\u00eancias, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal"}]},{"given":"Isabel","family":"Ca\u00e7ador","sequence":"additional","affiliation":[{"name":"MARE\u2014Marine and Environmental Sciences Centre & ARNET\u2014Aquatic Research Infrastructure Network Associated Laboratory, Faculdade de Ci\u00eancias, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal"},{"name":"Departamento de Biologia Vegetal, Faculdade de Ci\u00eancias, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9843-9465","authenticated-orcid":false,"given":"Patrick","family":"Reis-Santos","sequence":"additional","affiliation":[{"name":"Southern Seas Ecology Laboratories, School of Biological Sciences, The University of Adelaide, Adelaide, SA 5005, Australia"}]},{"given":"Rita P.","family":"Vasconcelos","sequence":"additional","affiliation":[{"name":"IPMA\u2014Instituto Portugu\u00eas do Mar e da Atmosfera, Av. Dr. Alfredo Magalh\u00e3es Ramalho 6, 1495-165 Alg\u00e9s, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2396-3929","authenticated-orcid":false,"given":"Carla","family":"Gameiro","sequence":"additional","affiliation":[{"name":"IPMA\u2014Instituto Portugu\u00eas do Mar e da Atmosfera, Av. Dr. Alfredo Magalh\u00e3es Ramalho 6, 1495-165 Alg\u00e9s, Portugal"}]},{"given":"Pedro","family":"R\u00e9","sequence":"additional","affiliation":[{"name":"MARE\u2014Marine and Environmental Sciences Centre & ARNET\u2014Aquatic Research Infrastructure Network Associated Laboratory, Laborat\u00f3rio Mar\u00edtimo da Guia, Faculdade de Ci\u00eancias, Universidade de Lisboa, Avenida Nossa Senhora do Cabo, 2750-374 Cascais, Portugal"},{"name":"Departamento de Biologia Animal, Faculdade de Ci\u00eancias, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal"}]},{"given":"Susanne E.","family":"Tanner","sequence":"additional","affiliation":[{"name":"MARE\u2014Marine and Environmental Sciences Centre & ARNET\u2014Aquatic Research Infrastructure Network Associated Laboratory, Faculdade de Ci\u00eancias, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal"},{"name":"Departamento de Biologia Animal, Faculdade de Ci\u00eancias, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6374-1194","authenticated-orcid":false,"given":"Vanessa F.","family":"Fonseca","sequence":"additional","affiliation":[{"name":"MARE\u2014Marine and Environmental Sciences Centre & ARNET\u2014Aquatic Research Infrastructure Network Associated Laboratory, Faculdade de Ci\u00eancias, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal"},{"name":"Departamento de Biologia Animal, Faculdade de Ci\u00eancias, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal"}]}],"member":"1968","published-online":{"date-parts":[[2022,9,4]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Leal, M.C., Pimentel, T., Ricardo, F., Rosa, R., and Calado, R. 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