Abstract The present study reports the application of 1H NMR profiling for the differentiation of organic and conventional Coffea arabica roasted coffee samples. NMR data of coffees with different geographical origins have been analyzed by chemometrics for a possible metabolite differentiation. Classification methods like OPLS-DA allowed to highlight fatty acids, β-(1-3)- d -galactopyranose, β-(1-4)- d -mannopyranose, quinic acid and its cyclic ester as the characteristic metabolite for organic coffee, while trigonelline, CGA isomers, caffeine and acetate for conventional ones. The use of Orthogonal Signal Correction (OSC) filters improved the samples differentiation confirming fatty acids, β-(1-3)- d -galactopyranose, quinic acid and its cyclic ester as the major metabolites characterizing organic roasted coffee, while conventional resulted enriched in trigonelline and CGA isomers. The preliminary data here presented indicated 1H NMR spectroscopy as a valid method for farming differentiation of C. arabica roasted coffee.

中文翻译：

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通过核磁共振光谱区分有机咖啡和传统咖啡

摘要 本研究报告了 1H NMR 分析在区分有机和常规阿拉比卡咖啡烘焙咖啡样品中的应用。已经通过化学计量学分析了具有不同地理来源的咖啡的核磁共振数据，以确定可能的代谢物分化。OPLS-DA 等分类方法允许突出脂肪酸、β-(1-3)-d-吡喃半乳糖、β-(1-4)-d-吡喃甘露糖、奎宁酸及其环酯作为有机咖啡的特征代谢物，而传统的葫芦巴碱、CGA 异构体、咖啡因和醋酸盐。正交信号校正 (OSC) 过滤器的使用改进了样品区分，确认脂肪酸、β-(1-3)-d-吡喃半乳糖、奎尼酸及其环酯是表征有机烘焙咖啡的主要代谢物，而常规结果富含葫芦巴碱和 CGA 异构体。这里提供的初步数据表明 1H NMR 光谱是一种有效的 C. arabica 烘焙咖啡种植分化方法。