Energy drinks have been studied due to their damaging side effects on the health of their consumers when consumed in excess or when combined with alcohol. Our objective was to develop chemometric models, based on Fourier-transform mid-infrared (FT-MIR) spectroscopy, to quantify the taurine and caffeine content in energy drinks rapidly and simultaneously. The taurine and caffeine content in the 50 samples ranged between 0 and 69.51 mg/100 mL and 14.92 and 1126.17 mg/100 mL, respectively. The best prediction model was obtained with the partial least squares (PLS1) algorithm; for taurine, the following values were obtained: determination coefficient of calibration (Rc²) = 0.9999, standard error of calibration (SEC) = 0.15, determination coefficient of validation (Rv²) = 0.9997, and standard error of prediction (SEP) = 0.16; for caffeine, Rc² = 0.9999, SEC = 0.26, Rv² = 0.9999, and SEP = 0.32. The model developed with PLS1 showed certainty in predictions during the validation stage and during application to external samples. FT-MIR coupled to chemometrics is a reliable and fast technique (compared to conventional techniques) to quantify taurine and caffeine in energy drinks simultaneously.

中文翻译：

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FT-MIR光谱法和多元分析法同时测定能量饮料中的咖啡因和牛磺酸

能量饮料由于过量食用或与酒精混合食用会对消费者健康造成破坏性副作用而被研究。我们的目标是建立基于傅立叶变换中红外（FT-MIR）光谱的化学计量学模型，以快速，同步地定量能量饮料中牛磺酸和咖啡因的含量。50个样品中的牛磺酸和咖啡因含量分别在0和69.51 mg / 100 mL之间以及14.92和1126.17 mg / 100 mL之间。使用偏最小二乘（PLS1）算法获得了最佳预测模型；对于牛磺酸，获得以下值：校准的确定系数（Rc ²）= 0.9999，校准的标准误差（SEC）= 0.15，验证的确定系数（Rv ²）= 0.9997，预测标准误（SEP）= 0.16；对于咖啡因，Rc ²  = 0.9999，SEC = 0.26，Rv ²  = 0.9999，SEP = 0.32。用PLS1开发的模型在验证阶段以及应用于外部样本的过程中显示出确定性。FT-MIR结合化学计量学是一种可靠且快速的技术（与传统技术相比），可同时定量能量饮料中的牛磺酸和咖啡因。