In this study two cultivars of Coffea arabica L., Bourbon (reference) and IPR101 (crossing) were analyzed. The extracts were prepared according to a simplex centroid design with four components, ethanol, ethyl acetate, dichloromethane, and hexane. Multiway data were obtained by HPLC-DAD analysis of the fifteen different mixtures for each cultivar. The PARAFAC methodology was used to investigate the chromatographic fingerprint. For both cultivars, Factor 1 was able to discriminate mixtures containing ethyl acetate as solvent. Factor 2 indicated that mixtures in pure ethanol and binary mixtures containing ethanol were the most efficient in extracting chlorogenic acids and factor 3 identified methylxanthines through spectrophotometric profile in all mixtures. Higher concentrations were obtained by the ethanol, dichloromethane and hexane ternary mixture for the Bourbon cultivar and by the quaternary mixture of these solvents with ethyl acetate for the IPR101 cultivar. Trigonelline and cafestol were extracted in both cultivars. The reference coffee showed higher relative abundances of cafestol ester, chlorogenic acids and trigonelline whereas the crossed coffee showed higher levels of caffeine. To confirm these results, UPLC-MS was used as a complementary method to confirm the presence of the metabolites in these extracts. The three way PARAFAC strategy determines correlations of HPLC-DAD chromatographic and spectral data simultaneously with samples permitting a more unambiguous assignment of metabolic groups than can be obtained treating chromatographic and spectral data separately by two way methods. This can provide higher quality chromatographic fingerprints for food chemistry.

在这项研究中，两个咖啡阿拉比卡品种分析了L.，Bourbon（参考）和IPR101（杂交）。提取物是根据单纯形质心设计制备的，其中包含四种成分：乙醇，乙酸乙酯，二氯甲烷和己烷。通过HPLC-DAD分析获得每种品种的十五种不同混合物的多路数据。PARAFAC方法用于研究色谱指纹图谱。对于这两个品种，因子1能够区分含有乙酸乙酯作为溶剂的混合物。因子2表明纯乙醇中的混合物和含乙醇的二元混合物在提取绿原酸方面最有效，因子3通过分光光度法在所有混合物中鉴定出甲基黄嘌呤。乙醇获得了更高的浓度，二氯甲烷和己烷的三元混合物用于Bourbon品种，而这些溶剂与乙酸乙酯的四元混合物用于IPR101品种。在两个品种中均提取了藜芦碱和咖啡酚。参比咖啡显示出较高的咖啡甾醇酯，绿原酸和trigonelline相对丰度，而划线咖啡则显示出较高的咖啡因含量。为了证实这些结果，使用UPLC-MS作为补充方法来确认这些提取物中是否存在代谢物。与通过两种方法分别处理色谱和光谱数据所获得的样品相比，三种方式的PARAFAC策略可同时测定HPLC-DAD色谱和光谱数据与样品之间的相关性，从而允许对代谢基团进行更明确的分配。