Laboratory of Chemometrics in Natural Sciences (LQCN), Department of Chemistry, State University of Londrina, CP 6001, 86051-990 Londrina, PR, Brazil.
Laboratory of Chemometrics in Natural Sciences (LQCN), Department of Chemistry, State University of Londrina, CP 6001, 86051-990 Londrina, PR, Brazil.
Food Chem. 2021 Nov 15;362:129716. doi: 10.1016/j.foodchem.2021.129716. Epub 2021 Apr 1.
Ecometabolic mixture design-fingerprinting in coffee cultivated under climate change was chemically explored using ComDim. Multi-blocks were formed using UV, NIRS, H NMR, SWV, and FT-IR data. ComDim investigated all these different fingerprints according to the extractor solvent and in virtue of atmospheric CO increase. Ethanol and ethanol-dichloromethane showed the best separations due to CO environment. H NMR loading indicate increases of fatty acids, caffeine, trigonelline, and glucose in beans under current CO levels, whereas quinic acid/chlorogenic acids, malic acid, and kahweol/cafestol increased in beans under elevated CO conditions. SWV indicated quercetin and chlorogenic acid as important compounds in coffee beans cultivated under current and elevated CO, respectively. Based on the ethanol and ethanol-dichloromethane fingerprints, k-NN correctly classified the beans cultivated under different carbon dioxide environments and water availabilities, confirming the existence of metabolic changes due to climate changes. SWV proved to be promising compared with widely used spectrometric methods.
使用 ComDim 对在气候变化下种植的咖啡进行生态代谢混合物设计 - 指纹化学探索。使用 UV、NIRS、H NMR、SWV 和 FT-IR 数据形成多块。ComDim 根据提取溶剂和大气 CO 增加对所有这些不同的指纹进行了调查。由于 CO 环境，乙醇和乙醇-二氯甲烷显示出最佳的分离效果。H NMR 负载表明，在当前 CO 水平下，咖啡豆中的脂肪酸、咖啡因、葫芦巴碱和葡萄糖增加，而在高 CO 条件下，咖啡豆中的奎宁酸/绿原酸、苹果酸和卡瓦酚/咖啡醇增加。SWV 表明槲皮素和绿原酸分别是在当前和升高的 CO 下种植的咖啡豆中的重要化合物。基于乙醇和乙醇-二氯甲烷的指纹，k-NN 正确分类了在不同二氧化碳环境和水分可获得性下种植的咖啡豆，证实了由于气候变化导致代谢变化的存在。与广泛使用的光谱方法相比，SWV 被证明是有前途的。
