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Authentication of fish oil (omega-3) supplements using class-oriented chemometrics and comprehensive two-dimensional gas chromatography coupled to mass spectrometry

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Author(s):
Lima Rassius, Alexandre Medeiro ; Ferraz Sofia, Madruga Marcondes ; Cardoso Victor, Gustavo Kelis ; Teixeira, Carlos Alberto ; Hantao, Leandro Wang
Total Authors: 5
Document type: Journal article
Source: ANALYTICAL AND BIOANALYTICAL CHEMISTRY; v. N/A, p. 11-pg., 2022-11-14.
Abstract

Food supplement authentication is an important concern worldwide due to the ascending consumption related to health benefits and its lack of effective regulation in underdeveloped countries, making it a target of fraudulent activities. In this context, this study evaluated fish oil supplements by comprehensive two-dimensional gas chromatography coupled to mass spectrometry (GCxGC-MS) to obtain fingerprints, which were used to build predictive models for automated authentication of the most popular products sold in Brazil. The authentication process relied on a one-class classifier model using data-driven soft independent modeling of class analogy (DD-SIMCA). The output of the model was a binary classifier: certified IFOS fish oils and non-certified ones - regardless of the source of adulteration. The compositional analysis showed a significant variation in the samples, which validated the need for reliable statistical models. The DD-SIMCA algorithm is still incipient in GCxGC studies, but it proved to be an excellent tool for authenticity purposes, achieving a chemometric model with a sensitivity of 100%, specificity of 98.6%, and accuracy of 99.0% for fish oil authentication. Finally, orthogonalized partial least square discriminant analysis (OPLS-DA) was used to identify the features that distinguished the groups, which ascertained the results of the DD-SIMCA model that IFOS-certified oils are positively correlated to omega-3 fatty acids, including eicosapentaenoic acid (EPA, C20:5 n-3) and docosahexaenoic acid (DHA, C22:6 n-3). (AU)

FAPESP's process: 14/50867-3 - INCT 2014: National Institute of Science and Technology in Bioanalysis
Grantee:Marco Aurelio Zezzi Arruda
Support Opportunities: Research Projects - Thematic Grants
FAPESP's process: 20/01064-6 - Analytical developments to study real samples from oil spill in Pernambuco coast: simulations, chemical characterization and ecotoxicity bioassays
Grantee:Leandro Wang Hantao
Support Opportunities: Regular Research Grants