Yusong Zhang, Wei Shi, Yifan Li, Huanlin Li, Junnan Wang
{"title":"基于太赫兹时域光谱的抗生素和氨基酸特征峰研究","authors":"Yusong Zhang, Wei Shi, Yifan Li, Huanlin Li, Junnan Wang","doi":"10.1016/j.vibspec.2025.103831","DOIUrl":null,"url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"139 ","pages":"Article 103831"},"PeriodicalIF":2.7000,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Study on characteristic peaks of antibiotics and amino acids based on terahertz time-domain spectroscopy\",\"authors\":\"Yusong Zhang, Wei Shi, Yifan Li, Huanlin Li, Junnan Wang\",\"doi\":\"10.1016/j.vibspec.2025.103831\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>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.</div></div>\",\"PeriodicalId\":23656,\"journal\":{\"name\":\"Vibrational Spectroscopy\",\"volume\":\"139 \",\"pages\":\"Article 103831\"},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2025-06-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Vibrational Spectroscopy\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0924203125000657\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, ANALYTICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Vibrational Spectroscopy","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0924203125000657","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, ANALYTICAL","Score":null,"Total":0}
Study on characteristic peaks of antibiotics and amino acids based on terahertz time-domain spectroscopy
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.
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.