Study on characteristic peaks of antibiotics and amino acids based on terahertz time-domain spectroscopy

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy Pub Date : 2025-06-25 DOI:10.1016/j.vibspec.2025.103831

Yusong Zhang, Wei Shi, Yifan Li, Huanlin Li, Junnan Wang

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Abstract

Changes in antibiotic and amino acid concentrations are closely related to human beings, the natural environment and animal and plant life and health. Real-time and label-free detection using terahertz time-domain spectroscopy (THz-TDS) is of great significance for disease prevention and treatment and drug residue detection. However, water has a strong absorption of THz waves that cannot be ignored, which hinders the detection of water-containing samples. In this paper, the characteristic absorption peaks and molecular vibration modes of penicillin sodium and L-hydroxyproline were studied based on THz-TDS and density functional theory (DFT) using IPCA with high radiation properties. The absorption peaks of samples in different states are different, and the formation of new hydrogen bonds will cause the absorption peak to disappear, or a blue shift or a red shift occurs. The intramolecular interaction forces were then characterized based on IRI analysis. Based on this method, solutions with a minimum concentration of 842 μM can be qualitatively tested.

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基于太赫兹时域光谱的抗生素和氨基酸特征峰研究

抗生素和氨基酸浓度的变化与人类、自然环境和动植物的生命健康密切相关。太赫兹时域光谱（THz-TDS）实时无标记检测在疾病防治和药物残留检测中具有重要意义。然而，水对太赫兹波有很强的吸收，这是不可忽视的，这阻碍了对含水样品的检测。本文利用具有高辐射特性的IPCA，基于太赫兹- tds和密度泛函数理论（DFT）研究了青霉素钠和l -羟脯氨酸的特征吸收峰和分子振动模式。不同状态下样品的吸收峰是不同的，新的氢键的形成会使吸收峰消失，或者发生蓝移或红移。然后基于IRI分析表征了分子内相互作用力。该方法可对最小浓度为842 μM的溶液进行定性检测。

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来源期刊

Vibrational Spectroscopy 化学-分析化学

CiteScore

4.70

自引率

4.00%

发文量

103

审稿时长

52 days

期刊介绍： Vibrational Spectroscopy provides a vehicle for the publication of original research that focuses on vibrational spectroscopy. This covers infrared, near-infrared and Raman spectroscopies and publishes papers dealing with developments in applications, theory, techniques and instrumentation. The topics covered by the journal include: Sampling techniques, Vibrational spectroscopy coupled with separation techniques, Instrumentation (Fourier transform, conventional and laser based), Data manipulation, Spectra-structure correlation and group frequencies. The application areas covered include: Analytical chemistry, Bio-organic and bio-inorganic chemistry, Organic chemistry, Inorganic chemistry, Catalysis, Environmental science, Industrial chemistry, Materials science, Physical chemistry, Polymer science, Process control, Specialized problem solving.