Department of Life Sciences, University of Modena and Reggio Emilia, Via G. Campi 103, 41125 Modena, Italy.
Department of Chemical and Geological Sciences, University of Modena and Reggio Emilia, Via G. Campi 103, 41125 Modena, Italy.
Molecules. 2022 Aug 31;27(17):5618. doi: 10.3390/molecules27175618.
In the present work, the applicability of attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy, coupled with chemometric tools in recognizing essential oils (EOs) for routine control, was evaluated. EOs belonging to , , and families and to and species were analyzed, and the performance of several untargeted approaches, based on the synergistic combination of ATR-FTIR and Partial Least Squares Discriminant Analysis (PLS-DA), was tested to classify the species and chemotypes. Different spectra pre-processing methods were employed, and the robustness of the built models was tested by means of a Receiver Operating Characteristic (ROC) curve and random permutations test. The application of these approaches revealed fruitful results in terms of sensitivity and specificity, highlighting the potentiality of ATR-FTIR and chemometrics techniques to be used as a sensitive, cost-effective, and rapid tool to differentiate EO samples according to their species and chemotype.
在本工作中，评估了衰减全反射-傅里叶变换红外（ATR-FTIR）光谱结合化学计量学工具在识别常规控制用精油（EO）方面的适用性。分析了属于 、 、 和 科以及 和 种的 EO，并测试了几种基于 ATR-FTIR 和偏最小二乘判别分析（PLS-DA）协同组合的无目标方法的性能，以对物种和化学型进行分类。使用了不同的光谱预处理方法，并通过接收者操作特征（ROC）曲线和随机排列检验来测试所建模型的稳健性。这些方法的应用在灵敏度和特异性方面取得了丰硕的成果，突出了 ATR-FTIR 和化学计量学技术作为一种敏感、经济有效且快速的工具，根据其物种和化学型对 EO 样品进行区分的潜力。
