Fast High-Resolution Mass Spectrometry and Chemometrics for Evaluation of Sensory Parameters of Commercial Coffee Blends

Author(s)

Kelis Cardoso, Victor Gustavo ^[1] ; Sabin, Guilherme Post ^{[1, 2]} ; Hantao, Leandro Wang ^[1]

Affiliation

^[1] Univ Estadual Campinas, Inst Quim, Rua Monteiro Lobato 270, BR-13083862 Campinas, SP - Brazil

^[2] OpenScience, Rua Conceicao 233, Sala 916, Campinas, SP - Brazil

• Document type: Journal article
• Source: BRAZILIAN JOURNAL OF ANALYTICAL CHEMISTRY; v. 8, n. 32, p. 91-106, JUL-SEP 2021.
• Web of Science Citations: 0

Abstract

This study presents a fast method to estimate sensory parameters of commercial capsules of roasted coffee using flow injection analysis coupled to high-resolution mass spectrometry (FIA-HRMS) as an alternative to traditional sensory analysis, which is a laborious and subjective method. Over 25 types of coffee capsules were studied. The samples were partitioned into an aqueous and organic extract, which were analyzed by FIA-HRMS in the positive and negative ionization modes. Data fusion of such mass spectra was performed to explore the complementary information of sample preparation and ionization conditions. Orthogonalized partial least square discriminant analysis (OPLS-DA) models were built and trained to determine the type of capsule and to estimate important coffee parameters (e.g., acidity, bitterness, body, intensity, and roasting level), achieving accuracy values higher than 91.1%. In addition, variable importance in projection (VIP) scores enabled assignment of the elemental composition and, in some cases, putative identification of compounds in coffee (e.g., caffeine, caffearine, and quinides) that exhibited an important role in class discrimination. (AU)

• 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