Enhancing mass spectrometry interpretability by ComDim-ICA multi-block analysis: Geographical and varietal traceability of Brazilian Coffea canephora.

IF 5.6 1区 化学 Q1 CHEMISTRY, ANALYTICAL Talanta Pub Date : 2025-01-01 Epub Date: 2024-09-20 DOI:10.1016/j.talanta.2024.126927
Michel Rocha Baqueta, Juliana Azevedo Lima Pallone, Eduardo Jorge Pilau, Bruno Henrique Fermino Goulart, Rodrigo Barros Rocha, Patrícia Valderrama, Douglas N Rutledge
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Abstract

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.

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通过 ComDim-ICA 多区块分析提高质谱分析的可解释性:巴西咖啡的地理和品种溯源。
通过研究同一技术所获数据之间的互补性和协同性,质谱法可获得分析的可解释性。为了探索质谱在非靶向代谢组学应用中的潜力,这项工作的目的是获得产自巴西的三类咖啡 Canephora 的有机和水溶咖啡提取物,这三类咖啡具有不同的特点:地理原产地和植物品种。烘焙咖啡豆的水提取物和有机提取物采用直接注入电喷雾离子化质谱法进行分析。由于样品数量较多,因此使用了液相色谱系统的进样器进行自动分析。移除色谱柱后,添加一个峰值管,将系统直接连接到质谱仪,对咖啡提取物的极性和非极性馏分进行单独进样。该技术提供了特征指纹质谱,不仅可以区分咖啡的地理产地,还可以区分罗布斯塔和科尼伦植物品种。有机提取物和水提取物的质谱代表了两个独立的数据块,可通过 ComDim-ICA 多块数据分析方法进行分析。经典的 ComDim 方法是将 PCA 应用于迭代重新加权的并集矩阵,而在 ComDim-ICA 中,因式分解是通过独立成分分析完成的。ComDim-ICA 突出显示的结果表明,水提取物和有机提取物都对咖啡成分的表征做出了重要贡献。不过,结果显示,在每个植物品种(Robusta Amazônico和Conilon Capixaba)和地理产地(Rondônia土著-1、Rondônia非土著-2和Espírito Santo-3)中,代谢组成分的变异性很大。尽管如此,水质光谱还是根据与三尖杉碱、咖啡酸、咖啡酰奎宁酸和甲基吡啶有关的重要离子,将植物品种 Conilon 与 Robusta 区分开来;根据有机提取物中与苯甲酸、戊糖、香豆素、咖啡碱相关的重要离子,以及水提取物中的丙二酸、戊糖、咖啡酰奎宁酸、甲基吡啶鎓、咖啡碱和蔗糖,水质谱和有机质谱均可区分本地朗多尼亚和非本地朗多尼亚以及圣埃斯皮里图科尼龙。通过所建议的方法获取不同咖啡提取物的离子指纹,然后用 ComDim-ICA 进行分析,巴西咖啡的新化学互补性得到了证明。
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来源期刊
Talanta
Talanta 化学-分析化学
CiteScore
12.30
自引率
4.90%
发文量
861
审稿时长
29 days
期刊介绍: Talanta provides a forum for the publication of original research papers, short communications, and critical reviews in all branches of pure and applied analytical chemistry. Papers are evaluated based on established guidelines, including the fundamental nature of the study, scientific novelty, substantial improvement or advantage over existing technology or methods, and demonstrated analytical applicability. Original research papers on fundamental studies, and on novel sensor and instrumentation developments, are encouraged. Novel or improved applications in areas such as clinical and biological chemistry, environmental analysis, geochemistry, materials science and engineering, and analytical platforms for omics development are welcome. Analytical performance of methods should be determined, including interference and matrix effects, and methods should be validated by comparison with a standard method, or analysis of a certified reference material. Simple spiking recoveries may not be sufficient. The developed method should especially comprise information on selectivity, sensitivity, detection limits, accuracy, and reliability. However, applying official validation or robustness studies to a routine method or technique does not necessarily constitute novelty. Proper statistical treatment of the data should be provided. Relevant literature should be cited, including related publications by the authors, and authors should discuss how their proposed methodology compares with previously reported methods.
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