Spectroscopic and Chromatographic Fingerprints for Discrimination of Specialty and Traditional Coffees by Integrated Che

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Spectroscopic and Chromatographic Fingerprints for Discrimination of Specialty and Traditional Coffees by Integrated Chemometric Methods Marcela B. Abreu 1,2 & Gustavo G. Marcheafave 3 & Roy E. Bruns 4 & Ieda S. Scarminio 3 & Maria L. Zeraik 1 Received: 24 April 2020 / Accepted: 29 July 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020

Abstract Classification of specialty coffees is based mainly on sensory qualities that demand high training and onerous analysis of baristas. The consumption of specialty coffees has been growing owing to consumers’ preference for better quality products. This work reports an integrated approach of sample preparation (statistical mixture design), instrumental techniques (spectroscopy and chromatography), and multivariate analysis (exploratory factor analysis) to discriminate specialty and traditional roasted commercial coffees, previously classified by the SCA (Specialty Coffee Association) cupping method. Factor analysis indicated that the fingerprint spectra obtained with aqueous and dichloromethane extracts provided the most divergent metabolite information. Aqueous extract promoted better discrimination for specialty and traditional coffee. Among the techniques used, chromatographic separation and UV-vis spectrophotometry detected metabolites that discriminated the coffees. The mid-infrared fingerprint showed lower discrimination between coffees. Factor loadings indicated that secondary metabolites related to better beverage quality correlate with the specialty coffees. The main metabolites responsible for discriminations were chlorogenic acids, trigonelline, organic acids, lipids, and fatty acids. This study presents for the first time the differentiation of traditional and specialty commercial coffee, using different analytical techniques, through its metabolomic profiles integrated with chemometric tools. These results highlight an alternative method of metabolomic approach for specialty coffee classification. Keywords Specialty coffee . Statistical mixture design . Factor analysis . UV-vis . Infrared . Chromatography

Introduction Coffee (Coffea sp.) is one of the most traditional products of Brazilian agriculture and one of the most consumed beverages in the world (Marquetti et al. 2016). Brazil is the world’s

* Gustavo Marcheafave Maria L. G. Zeraik [email protected] [email protected] Gustavo Marcheafave * Maria L. G. Zeraik [email protected] [email protected] 1

Laboratory of Phytochemistry and Biomolecules (LabFitoBio), Department of Chemistry, State University of Londrina, CP 6001, Londrina, PR 86051-990, Brazil

2

Laboratory of Chemistry and Food, Federal Institute of Paraná, Jacarezinho, PR 86400-000, Brazil

3

Laboratory of Chemometrics in Natural Sciences (LQCN), Department of Chemistry, State University of Londrina, CP 6001, Londrina, PR 86051-990, Brazil

4

Institute of Chemistry, State University of Campinas, CP 6154, Campinas, SP 13083-970, Brazil

largest producer and exporter of coffee and the second largest consumer of coffee (Meinhart et al. 20