Comprehensive Chemical Fingerprinting of High-Quality Cocoa at Early Stages of Processing: Effectiveness of Combined Untargeted and Targeted Approaches for Classification and Discrimination
Comprehensive Chemical Fingerprinting of High-Quality Cocoa at Early Stages of Processing: Effectiveness of Combined Untargeted and Targeted Approaches for Classification and Discrimination
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DOI：
10.1021/acs.jafc.7b02167
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发表时间：
2017-08-02
影响因子：
6.1
通讯作者：
Cordero, Chiara
中科院分区：
文献类型：
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作者：
Magagna, Federico;Guglielmetti, Alessandro;Cordero, Chiara
本研究调查了来自不同产地（墨西哥、厄瓜多尔、委内瑞拉、哥伦比亚、爪哇、特立尼达和圣多美）的优质可可（可可L. Malvaceae）的挥发性成分的化学信息。本研究探讨了可可豆加工过程中挥发物的整个演变过程（生的、烤的、蒸的和磨碎的）。先进的化学指纹识别（例如，结合非靶向和靶向指纹识别）与全面的二维气相色谱和质谱相结合，可以进行高级模式识别，用于分类、鉴别和感官质量表征。整个数据集分析了595个可靠的二维峰区域，包括130个已知的分析物和13个有效的气味剂。多变量分析采用无监督探索（主成分分析）和简单监督判别方法（Fisher比率和线性回归树）揭示了相似性和差异性的信息模式，并确定了与样品来源和制造步骤相关的特征化合物。
This study investigates chemical information of volatile fractions of high-quality cocoa (Theobroma cacao L. Malvaceae) from different origins (Mexico, Ecuador, Venezuela, Columbia, Java, Trinidad, and Sao Tome) produced for fine chocolate. This study explores the evolution of the entire pattern of volatiles in relation to cocoa processing (raw, roasted, steamed, and ground beans). Advanced chemical fingerprinting (e.g., combined untargeted and targeted fingerprinting) with comprehensive two-dimensional gas chromatography coupled with mass spectrometry allows advanced pattern recognition for classification, discrimination, and sensory-quality characterization. The entire data set is analyzed for 595 reliable two-dimensional peak regions, including 130 known analytes and 13 potent odorants. Multivariate analysis with unsupervised exploration (principal component analysis) and simple supervised discrimination methods (Fisher ratios and linear regression trees) reveal informative patterns of similarities and differences and identify characteristic compounds related to sample origin and manufacturing step.