Department of Food Science and Nutrition, School of Food Engineering, Universidade Estadual de Campinas - UNICAMP ,Campinas, São Paulo, Brazil; Department of Chemistry, University of Rome "La Sapienza", Piazzale Aldo Moro 5, 00185, Rome, Italy.
Department of Food Science and Nutrition, School of Food Engineering, Universidade Estadual de Campinas - UNICAMP ,Campinas, São Paulo, Brazil.
Talanta. 2025 Jan 1;281:126927. doi: 10.1016/j.talanta.2024.126927. Epub 2024 Sep 20.
Mass spectrometry can gain analytical interpretability by studying complementarity and synergy between the data obtained by the same technique. To explore its potential in an untargeted metabolomic application, the objective of this work was to obtain organic and aqueous coffee extracts of three coffee Canephora groups produced in Brazil with distinctive aspects: geographical origin and botanical variety. Aqueous and organic extracts of roasted coffee beans were analyzed by direct infusion electrospray ionization mass spectrometry. Due to the large number of samples, the injector of the liquid chromatography system was used to automate the analysis. The column was removed, and a peak tube was added to connect the system directly to the mass spectrometer to inject both polar and nonpolar fractions of the coffee extracts individually. The technique provided characteristic fingerprinting mass spectra that not only allowed for differentiation of geographical origins but also between robusta and conilon botanical varieties. The mass spectra of the organic and water extracts represented two separate data blocks to be analyzed by the ComDim-ICA multi-block data analysis method. While the classical ComDim is based on applying PCA to the iteratively reweighted concatenated matrices, in the ComDim-ICA, the factorization is done using independent components analysis, which promotes specific improvements since it is based on extracting components that are statistically independent of one another. The results highlighted by ComDim-ICA show that both water and organic extracts contributed with important ions to the characterization of the coffee composition. However, the results revealed a high variability of metabolomic composition within each botanical variety (Robusta Amazônico and Conilon Capixaba) and geographical provenance (Rondônia indigenous-1, Rondônia non-indigenous-2 and Espírito Santo-3). Even so, water mass spectra differentiated the botanical variety Conilon from Robusta based on significant ions related to trigonelline, caffeic acid, caffeoylquinic acid, and methylpyridinium; both water and organic mass spectra differentiated Rondônia indigenous from Rondônia non-indigenous and Espírito Santo Conilon based on significant ions related to benzoic acid, pentose, coumaric acid, caffeine in the organic extract and malonic acid, pentose, caffeoylquinic acid, methyl pyridinium, caffeine, and sucrose present in the water extract. With the proposed approach acquiring ion fingerprints of different coffee extracts and their subsequent analysis by ComDim-ICA, new complementary chemical aspects of Brazilian Coffea canephora were put in evidence.
质谱分析可以通过研究同一种技术获得的数据的互补性和协同性来获得分析解释。为了探索其在非靶向代谢组学应用中的潜力，本工作的目的是获得三种巴西卡内弗拉咖啡组的有机和水咖啡提取物，这些咖啡组具有独特的特点：地理起源和植物品种。对烘焙咖啡豆的水和有机提取物进行了直接进样电喷雾电离质谱分析。由于样品数量众多，液相色谱系统的进样器被用于自动化分析。取出色谱柱，加入一个峰管，将系统直接连接到质谱仪上，分别注入咖啡提取物的极性和非极性部分。该技术提供了特征指纹质谱，不仅可以区分地理起源，还可以区分罗布斯塔和康尼隆植物品种。有机和水提取物的质谱代表两个单独的数据块，由 ComDim-ICA 多块数据分析方法进行分析。虽然经典的 ComDim 是基于对迭代加权串联矩阵应用 PCA，但在 ComDim-ICA 中，分解是使用独立成分分析来完成的，这是因为它基于提取相互统计独立的成分。ComDim-ICA 突出显示的结果表明，水和有机提取物都为咖啡成分的表征提供了重要的离子。然而，结果表明，每个植物品种（亚马逊罗布斯塔和卡皮萨巴康尼隆）和地理起源（朗多尼亚本土-1、朗多尼亚非本土-2 和圣埃斯皮里图-3）的代谢组成分都有很高的可变性。即便如此，水质谱还是根据与葫芦巴碱、咖啡酸、咖啡酰奎宁酸和甲基吡啶相关的重要离子区分了康尼隆品种和罗布斯塔品种；水和有机质谱都根据与苯甲酸、戊糖、香豆酸、有机提取物中的咖啡因和水提取物中的丙二酸、戊糖、咖啡酰奎宁酸、甲基吡啶、咖啡因和蔗糖相关的重要离子区分了朗多尼亚本土和朗多尼亚非本土以及圣埃斯皮里图康尼隆。通过采用该方法获得不同咖啡提取物的离子指纹图谱，并通过 ComDim-ICA 对其进行后续分析，巴西卡内弗拉咖啡的新的互补化学方面得到了证实。
