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Detection of caffeine intake by means of EC-SERS spectroscopy of human saliva
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.4 ) Pub Date : 2020-09-17 , DOI: 10.1016/j.saa.2020.118956
Martynas Velička , Edvinas Zacharovas , Sonata Adomavičiūtė , Valdas Šablinskas

This work presents the application of EC-SERS spectroscopy for the detection of caffeine consumption from human saliva. Caffeine and paraxanthine as the major metabolite of caffeine were tested. Model samples of saliva spiked with caffeine were investigated, and detection of caffeine in real-life saliva samples was tested in order to ensure the viability of the method for clinical applications. Two doses of caffeine (2 mg/kg and 3.5 mg/kg) were ingested by volunteers, and their saliva samples were taken at different time periods ranging from 1 h to 10 h after the consumption. Density functional theory calculations of caffeine and paraxanthine adsorbed on the silver surface were performed in order to better understand the adsorption of the investigated molecules and to make a correct assignment of the experimental spectral bands of the EC-SERS spectra. It was determined that a low dose caffeine consumption can be detected by the appearance of the SERS spectral marker band of caffeine and paraxanthine at 692 cm−1. The intensity of this band is mostly reasoned by the paraxanthine concentration since the intensity changes of the band over time correlates to the concentration changes of paraxanthine determined by the pharmacokinetic studies of paraxanthine and caffeine in the human saliva. It was found that the limit of detection paraxanthine in saliva by means of EC-SERS is as low as 15 μM and can be further improved.



中文翻译:

通过人唾液的EC-SERS光谱法检测咖啡因摄入量

这项工作介绍了EC-SERS光谱在检测人类唾液中咖啡因消耗量方面的应用。测试了咖啡因和对黄嘌呤是咖啡因的主要代谢产物。对掺有咖啡因的唾液模型样品进行了研究,并测试了实际唾液样品中咖啡因的含量,以确保该方法在临床上的可行性。志愿者摄入了两剂咖啡因(2 mg / kg和3.5 mg / kg),并在食用后1 h至10 h的不同时间段采集了唾液样本。进行咖啡因和对黄嘌呤吸附在银表面上的密度泛函理论计算,以便更好地了解所研究分子的吸附并正确分配EC-SERS光谱的实验光谱带。通过在692 cm处出现咖啡因和对黄嘌呤的SERS光谱标记带可以确定低剂量的咖啡因消耗-1。该条带的强度主要是由对黄嘌呤浓度引起的,因为该条带的强度随时间变化与人唾液中对黄嘌呤和咖啡因的药代动力学研究确定的对黄嘌呤的浓度变化有关。已经发现,通过EC-SERS在唾液中检测对黄嘌呤的极限低至15μM,并且可以进一步提高。

更新日期:2020-09-26
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