Vibrational frequencies of anti-diabetic drug studied by terahertz time-domain spectroscopy

Du, Shaoqing; Li, H.; Xie, Long-Miao; Chen, Lin; Peng, Yan; Zhu, Yiming; Dong, Ping; Wang, J. T.

doi:10.1063/1.3700808

Cited by 31 publications

(9 citation statements)

References 17 publications

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“…Research on polymorphic forms of drugs and descriptions of terahertz techniques can be found in numerous publications [36,37]. The terahertz technique may help identify molecular structures of drugs with subtle differences in functional groups [38]. The authors point to the high effectiveness of the diagnosis of some diabetic drug pharmacophores in relation to density functional theory (DFT) limitations.…”

Section: Introductionmentioning

confidence: 99%

Recognition of Pharmacological Bi-Heterocyclic Compounds by Using Terahertz Time Domain Spectroscopy and Chemometrics

Nowak

Zdunek

Pliński

et al. 2019

Sensors

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In this study, we presented the concept and implementation of a fully functional system for the recognition of bi-heterocyclic compounds. We have conducted research into the application of machine learning methods to correctly recognize compounds based on THz spectra, and we have described the process of selecting optimal parameters for the kernel support vector machine (KSVM) with an additional `unknown’ class. The chemical compounds used in the study contain a target molecule, used in pharmacy to combat inflammatory states formed in living organisms. Ready-made medical products with similar properties are commonly referred to as non-steroidal anti-inflammatory drugs (NSAIDs) once authorised on the pharmaceutical market. It was crucial to clearly determine whether the tested sample is a chemical compound known to researchers or is a completely new structure which should be additionally tested using other spectrometric methods. Our approach allows us to achieve 100% accuracy of the classification of the tested chemical compounds in the time of several milliseconds counted for 30 samples of the test set. It fits perfectly into the concept of rapid recognition of bi-heterocyclic compounds without the need to analyse the percentage composition of compound components, assuming that the sample is classified in a known group. The method allows us to minimize testing costs and significant reduction of the time of analysis.

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Section: Introductionmentioning

confidence: 99%

Recognition of Pharmacological Bi-Heterocyclic Compounds by Using Terahertz Time Domain Spectroscopy and Chemometrics

Nowak

Zdunek

Pliński

et al. 2019

Sensors

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“…Pump beam modulated by optical chopper was focused on a Gallium Arsenide (GaAs) and then emitted THz wave. The diverging THz beam was collected and focused by paraboloidal mirrors to pass though biological samples, and then the probe beam was used to detect THz wave with samples’ physical properties by photoconductive antennas( ) 15 – 17 . For our experimental system, the effective bandwidth for the measured signals is from 0.2 to 2.5 THz, the spectrum resolution is better than 15 GHz, signal to noise radio (SNR) is larger than 1000:1.…”

Section: Methodsmentioning

confidence: 99%

Isomers Identification of 2-hydroxyglutarate acid disodium salt (2HG) by Terahertz Time-domain Spectroscopy

Chen

Peng

Jiang

et al. 2017

Sci Rep

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2-Hydroxyglutaric acid disodium salt (2HG) is a unique biomarker existing in glioma, which can be used for recognizing cancer development stage and identifying the boundary between the ordinary tissue and cancer tissue. However, the most efficient detection method for 2HG now is Magnetic Resonance Spectroscopy (MRS), whose testing time is at least twenty minutes and the variability of 2HG (continuous synthesis and decomposition) determines it cannot be used as the real-time image in medical surgery. In this paper, by using the Terahertz Time-domain Spectroscopy (THz-TDS) System, we investigate the vibration spectra of 2HG isomers and further distinguish their physical properties by using Density Functional Theory. The differences between isomers are mainly attributed to the proton transfer inside the carbon chain. These results indicate that terahertz technology can identify the isomers of 2HG accurate and fast, which has important significance for the further investigation of glioma and clinical surgery.

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“…The absorption features in the THz region (<3 THz) are mainly dominated by intermolecular vibrations corresponding to motion associated with coherent and delocalized movements of large numbers of atoms [15,16]. In the case of large molecules with heavy atoms, low-frequency intramolecular vibrational motion can also contribute to the THz absorption spectrum [17]. Owing to these characteristics, THz spectroscopy has great potential as an analytical tool in various applications, including food inspection [18,19].…”

Section: Introductionmentioning

confidence: 99%

Detection of Methomyl, a Carbamate Insecticide, in Food Matrices Using Terahertz Time-Domain Spectroscopy

Baek

Kang

Hwang

et al. 2015

J Infrared Milli Terahz Waves

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The aim of this study was to investigate the feasibility of detecting methomyl, a carbamate insecticide, in food matrices (wheat and rice flours) using terahertz time-domain spectroscopy (THz-TDS). In the frequency range 0.1-3 THz, the characteristic THz absorption peaks of methomyl at room temperature were detected at 1 (33.4 cm −1 ), 1.64 (54.7 cm −1 ), and 1.89 (63.0 cm −1 ) THz. For detailed spectral analysis, the vibrational frequency and intensity of methomyl were calculated using solid-state density functional theory to mimic molecular interactions in the solid state. Qualitatively, the simulated spectrum was in good agreement with the experimental spectrum. Analysis of the individual absorption modes revealed that all of the features in the THz spectrum of methomyl were mainly generated from intermolecular vibrations. The peak appearing at 1 THz (33.4 cm −1 ) was then selected and tested for its suitability as a fingerprint for detecting methomyl in food matrices. Its absorbance was dose-dependently distinguishable from that of wheat and rice flours. The calibration curve of methomyl had a regression coefficient of >0.974 and a detection limit of <3.74 %. Accuracy and precision expressed as recovery and relative standard deviation in interday repeatability were in the ranges 78.0-96.5 and 2.83-4.98 %, respectively. Our results suggest that THz-TDS can be used for the rapid detection of methomyl in foods, but its sensitivity needs to be improved.

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Vibrational frequencies of anti-diabetic drug studied by terahertz time-domain spectroscopy

Cited by 31 publications

References 17 publications

Recognition of Pharmacological Bi-Heterocyclic Compounds by Using Terahertz Time Domain Spectroscopy and Chemometrics

Recognition of Pharmacological Bi-Heterocyclic Compounds by Using Terahertz Time Domain Spectroscopy and Chemometrics

Isomers Identification of 2-hydroxyglutarate acid disodium salt (2HG) by Terahertz Time-domain Spectroscopy

Detection of Methomyl, a Carbamate Insecticide, in Food Matrices Using Terahertz Time-Domain Spectroscopy

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