PARAFAC HPLC-DAD metabolomic fingerprint investigation of reference and crossed coffees

In this study two cultivars of Coffea arabica L., Bourbon (reference) and IPR101 (crossing) were analyzed. The extracts were prepared according to a simplex centroid design with four components, ethanol, ethyl acetate, dichloromethane, and hexane. Multiway data were obtained by HPLC-DAD analysis of...

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Principais autores: Guizellini, Filipe Corrêa, Marcheafave, Gustavo Galo, Rakocevic, Miroslava, Bruns, Roy Edward, Scarminio, Ieda Spacino, Soares, Patricia Kaori
Formato: article
Idioma:English
Publicado em: Elsevier
Assuntos:
Coffee
Coffea arabica
Extraction optimization
Simplex centroid design
Chromatographic fingerprint
PARAFAC
Endereço do item:https://repositorio.ufrn.br/handle/123456789/30841
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spelling ri-123456789-308412023-02-06T19:05:48Z PARAFAC HPLC-DAD metabolomic fingerprint investigation of reference and crossed coffees Guizellini, Filipe Corrêa Marcheafave, Gustavo Galo Rakocevic, Miroslava Bruns, Roy Edward Scarminio, Ieda Spacino Soares, Patricia Kaori Coffee Coffea arabica Extraction optimization Simplex centroid design Chromatographic fingerprint PARAFAC In this study two cultivars of Coffea arabica L., Bourbon (reference) and IPR101 (crossing) were analyzed. The extracts were prepared according to a simplex centroid design with four components, ethanol, ethyl acetate, dichloromethane, and hexane. Multiway data were obtained by HPLC-DAD analysis of the fifteen different mixtures for each cultivar. The PARAFAC methodology was used to investigate the chromatographic fingerprint. For both cultivars, Factor 1 was able to discriminate mixtures containing ethyl acetate as solvent. Factor 2 indicated that mixtures in pure ethanol and binary mixtures containing ethanol were the most efficient in extracting chlorogenic acids and factor 3 identified methylxanthines through spectrophotometric profile in all mixtures. Higher concentrations were obtained by the ethanol, dichloromethane and hexane ternary mixture for the Bourbon cultivar and by the quaternary mixture of these solvents with ethyl acetate for the IPR101 cultivar. Trigonelline and cafestol were extracted in both cultivars. The reference coffee showed higher relative abundances of cafestol ester, chlorogenic acids and trigonelline whereas the crossed coffee showed higher levels of caffeine. To confirm these results, UPLC-MS was used as a complementary method to confirm the presence of the metabolites in these extracts. The three way PARAFAC strategy determines correlations of HPLC-DAD chromatographic and spectral data simultaneously with samples permitting a more unambiguous assignment of metabolic groups than can be obtained treating chromatographic and spectral data separately by two way methods. This can provide higher quality chromatographic fingerprints for food chemistry 2020-12-07T12:23:33Z 2020-12-07T12:23:33Z 2018-11 article GUIZELLINI, Filipe Corrêa; MARCHEAFAVE, Gustavo Galo; RAKOCEVIC, Miroslava; BRUNS, Roy Edward; SCARMINIO, Ieda Spacino; SOARES, Patricia Kaori. PARAFAC HPLC-DAD metabolomic fingerprint investigation of reference and crossed coffees. Food Research International, [S.L.], v. 113, p. 9-17, nov. 2018. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0963996918305209?via%3Dihub. Acesso em: 20 nov. 2020. http://dx.doi.org/10.1016/j.foodres.2018.06.070. 0963-9969 https://repositorio.ufrn.br/handle/123456789/30841 10.1016/j.foodres.2018.06.070 en Elsevier
institution Repositório Institucional
collection RI - UFRN
language English
topic Coffee
Coffea arabica
Extraction optimization
Simplex centroid design
Chromatographic fingerprint
PARAFAC
spellingShingle Coffee
Coffea arabica
Extraction optimization
Simplex centroid design
Chromatographic fingerprint
PARAFAC
Guizellini, Filipe Corrêa
Marcheafave, Gustavo Galo
Rakocevic, Miroslava
Bruns, Roy Edward
Scarminio, Ieda Spacino
Soares, Patricia Kaori
PARAFAC HPLC-DAD metabolomic fingerprint investigation of reference and crossed coffees
description In this study two cultivars of Coffea arabica L., Bourbon (reference) and IPR101 (crossing) were analyzed. The extracts were prepared according to a simplex centroid design with four components, ethanol, ethyl acetate, dichloromethane, and hexane. Multiway data were obtained by HPLC-DAD analysis of the fifteen different mixtures for each cultivar. The PARAFAC methodology was used to investigate the chromatographic fingerprint. For both cultivars, Factor 1 was able to discriminate mixtures containing ethyl acetate as solvent. Factor 2 indicated that mixtures in pure ethanol and binary mixtures containing ethanol were the most efficient in extracting chlorogenic acids and factor 3 identified methylxanthines through spectrophotometric profile in all mixtures. Higher concentrations were obtained by the ethanol, dichloromethane and hexane ternary mixture for the Bourbon cultivar and by the quaternary mixture of these solvents with ethyl acetate for the IPR101 cultivar. Trigonelline and cafestol were extracted in both cultivars. The reference coffee showed higher relative abundances of cafestol ester, chlorogenic acids and trigonelline whereas the crossed coffee showed higher levels of caffeine. To confirm these results, UPLC-MS was used as a complementary method to confirm the presence of the metabolites in these extracts. The three way PARAFAC strategy determines correlations of HPLC-DAD chromatographic and spectral data simultaneously with samples permitting a more unambiguous assignment of metabolic groups than can be obtained treating chromatographic and spectral data separately by two way methods. This can provide higher quality chromatographic fingerprints for food chemistry
format article
author Guizellini, Filipe Corrêa
Marcheafave, Gustavo Galo
Rakocevic, Miroslava
Bruns, Roy Edward
Scarminio, Ieda Spacino
Soares, Patricia Kaori
author_facet Guizellini, Filipe Corrêa
Marcheafave, Gustavo Galo
Rakocevic, Miroslava
Bruns, Roy Edward
Scarminio, Ieda Spacino
Soares, Patricia Kaori
author_sort Guizellini, Filipe Corrêa
title PARAFAC HPLC-DAD metabolomic fingerprint investigation of reference and crossed coffees
title_short PARAFAC HPLC-DAD metabolomic fingerprint investigation of reference and crossed coffees
title_full PARAFAC HPLC-DAD metabolomic fingerprint investigation of reference and crossed coffees
title_fullStr PARAFAC HPLC-DAD metabolomic fingerprint investigation of reference and crossed coffees
title_full_unstemmed PARAFAC HPLC-DAD metabolomic fingerprint investigation of reference and crossed coffees
title_sort parafac hplc-dad metabolomic fingerprint investigation of reference and crossed coffees
publisher Elsevier
publishDate 2020
url https://repositorio.ufrn.br/handle/123456789/30841
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