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Keywords = terahertz time-domain spectroscopy system

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12 pages, 3782 KiB  
Article
Structural, Magnetic and THz Emission Properties of Ultrathin Fe/L10-FePt/Pt Heterostructures
by Claudiu Locovei, Garik Torosyan, Evangelos Th. Papaioannou, Alina D. Crisan, Rene Beigang and Ovidiu Crisan
Nanomaterials 2025, 15(14), 1099; https://doi.org/10.3390/nano15141099 - 16 Jul 2025
Viewed by 275
Abstract
Recent achievements in ultrafast spin physics have enabled the use of heterostructures composed of ferromagnetic (FM)/non-magnetic (NM) thin layers for terahertz (THz) generation. The mechanism of THz emission from FM/NM multilayers has been typically ascribed to the inverse spin Hall effect (ISHE). In [...] Read more.
Recent achievements in ultrafast spin physics have enabled the use of heterostructures composed of ferromagnetic (FM)/non-magnetic (NM) thin layers for terahertz (THz) generation. The mechanism of THz emission from FM/NM multilayers has been typically ascribed to the inverse spin Hall effect (ISHE). In this work, we probe the mechanism of the ISHE by inserting a second ferromagnetic layer in the form of an alloy between the FM/NM system. In particular, by utilizing the co-sputtering technique, we fabricate Fe/L10-FePt/Pt ultra-thin heterostructures. We successfully grow the tetragonal phase of FePt (L10-phase) as revealed by X-ray diffraction and reflection techniques. We show the strong magnetic coupling between Fe and L10-FePt using magneto-optical and Superconducting Quantum Interference Device (SQUID) magnetometry. Subsequently, by utilizing THz time domain spectroscopy technique, we record the THz emission and thus we the reveal the efficiency of spin-to-charge conversion in Fe/L10-FePt/Pt. We establish that Fe/L10-FePt/Pt configuration is significantly superior to the Fe/Pt bilayer structure, regarding THz emission amplitude. The unique trilayer structure opens new perspectives in terms of material choices for the future spintronic THz sources. Full article
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10 pages, 1976 KiB  
Article
kHz Noise-Suppressed Asymmetric Dual-Cavity Bidirectional Femtosecond Fiber Laser
by Yongli Liu, Zhaohui Zhang, Pingan Liu and Liguo Zhu
Photonics 2025, 12(7), 671; https://doi.org/10.3390/photonics12070671 - 2 Jul 2025
Viewed by 249
Abstract
We demonstrate a novel bidirectional mode-locked ultrafast fiber laser based on an asymmetric dual-cavity architecture that enables freely tunable repetition rate differentials at the kilohertz level, while maintaining inherent common-mode noise suppression through precision thermomechanical stabilization. Through cascaded amplification and nonlinear temporal compression, [...] Read more.
We demonstrate a novel bidirectional mode-locked ultrafast fiber laser based on an asymmetric dual-cavity architecture that enables freely tunable repetition rate differentials at the kilohertz level, while maintaining inherent common-mode noise suppression through precision thermomechanical stabilization. Through cascaded amplification and nonlinear temporal compression, we obtained bidirectional pulse durations of 33.2 fs (clockwise) and 61.6 fs (counterclockwise), respectively. The developed source demonstrates exceptional capability for asynchronous optical sampling applications, particularly in enabling the compact implementation of real-time measurement systems such as terahertz time-domain spectroscopy (THz-TDS) systems. Full article
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15 pages, 4137 KiB  
Article
Non-Destructive Thickness Measurement of Energy Storage Electrodes via Terahertz Technology
by Zhengxian Gao, Xiaoqing Jia, Jin Wang, Zhijun Zhou, Jianyong Wang, Dongshan Wei, Xuecou Tu, Lin Kang, Jian Chen, Dengzhi Chen and Peiheng Wu
Sensors 2025, 25(13), 3917; https://doi.org/10.3390/s25133917 - 23 Jun 2025
Viewed by 431
Abstract
Precision thickness control in new energy electrode coatings is a critical determinant of battery performance characteristics. This study presents a non-destructive inspection methodology employing terahertz time-domain spectroscopy (THz-TDS) to achieve high-precision coating thickness measurement in lithium iron phosphate (LFP) battery manufacturing. Industrial THz-TDS [...] Read more.
Precision thickness control in new energy electrode coatings is a critical determinant of battery performance characteristics. This study presents a non-destructive inspection methodology employing terahertz time-domain spectroscopy (THz-TDS) to achieve high-precision coating thickness measurement in lithium iron phosphate (LFP) battery manufacturing. Industrial THz-TDS systems mostly adopt fixed threshold filtering or Fourier filtering, making it disssssfficult to balance noise suppression and signal fidelity. The developed approach integrates three key technological advancements. Firstly, the refractive index of the material is determined through multi-peak amplitude analysis, achieving an error rate control within 1%. Secondly, a hybrid signal processing algorithm is applied, combining an optimized Savitzky–Golay filter for high-frequency noise suppression with an enhanced sinc function wavelet threshold technique for signal fidelity improvement. Thirdly, the time-of-flight method enables real-time online measurement of coating thickness under atmospheric conditions. Experimental validation demonstrates effective thickness measurement across a 35–425 μm range, achieving a 17.62% range extension and a 2.13% improvement in accuracy compared to conventional non-filtered methods. The integrated system offers a robust quality control solution for next-generation battery production lines. Full article
(This article belongs to the Section Physical Sensors)
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13 pages, 5633 KiB  
Article
Mechanistic Study of L-Rhamnose Monohydrate Dehydration Using Terahertz Spectroscopy and Density Functional Theory
by Bingxin Yan, Zeyu Hou, Yuhan Zhao, Bo Su, Cunlin Zhang and Kai Li
Molecules 2025, 30(5), 1189; https://doi.org/10.3390/molecules30051189 - 6 Mar 2025
Viewed by 770
Abstract
L-rhamnose has recently gained attention for its potential to enhance vaccine antigenicity. To optimize its use as a vaccine adjuvant, it is important to understand the dehydration behavior of L-rhamnose monohydrate, which plays a critical role in modifying its physicochemical properties. This study [...] Read more.
L-rhamnose has recently gained attention for its potential to enhance vaccine antigenicity. To optimize its use as a vaccine adjuvant, it is important to understand the dehydration behavior of L-rhamnose monohydrate, which plays a critical role in modifying its physicochemical properties. This study investigated the spectroscopic characteristics of L-rhamnose and its monohydrate using terahertz time-domain spectroscopy (THz-TDS), Raman spectroscopy, and powder X-ray diffraction (PXRD). The results indicate that THz-TDS can more effectively distinguish the spectral features of these two compounds and can be used to reflect the structural changes in L-rhamnose monohydrate before and after dehydration. THz spectral data show that dehydration of L-rhamnose occurs at 100 °C, and continuous heating at 100 °C can complete the dehydration process within 6 min. Density functional theory (DFT) calculations revealed that water molecule vibrations significantly affect the THz absorption peaks. These findings indicate that removing water during dehydration causes substantial changes in molecular structure and dynamics. Overall, this study highlights the value of combining THz-TDS with DFT calculations to investigate the structures of carbohydrates and their hydrates, providing an accurate method for understanding the dehydration process and molecular interactions in hydrated systems. This approach holds significant importance for the development of effective vaccine adjuvants. Full article
(This article belongs to the Special Issue Exclusive Feature Papers in Analytical Chemistry)
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12 pages, 8798 KiB  
Article
Influence of Thickness and Mass Ratio on Terahertz Spectra and Optical Parameters of Yttria-Stabilized Zirconia
by Miao Yu, Chenxi Liu, Yinxiao Miao, Lin Liu, Dawei Wei, Fangrong Hu, Haiyuan Yu, Hao Mei, Yong Shang, Yang Feng, Yanling Pei and Shengkai Gong
Photonics 2025, 12(3), 201; https://doi.org/10.3390/photonics12030201 - 26 Feb 2025
Viewed by 565
Abstract
Yttria-Stabilized Zirconia (YSZ) is an important material in thermal barrier coatings (TBCs), which are widely applied in aviation engines and ground gas turbines. Therefore, the quality inspection of the YSZ layer is of great significance for the safety of engines and gas turbines. [...] Read more.
Yttria-Stabilized Zirconia (YSZ) is an important material in thermal barrier coatings (TBCs), which are widely applied in aviation engines and ground gas turbines. Therefore, the quality inspection of the YSZ layer is of great significance for the safety of engines and gas turbines. In this work, the YSZ powder is mixed with Polytetrafluoroethylene (also known as teflon) in different mass ratios and pressed into tablets with different thicknesses. A terahertz time-domain spectroscopy system is used to obtain their time-domain spectra, and their frequency spectra are then obtained by fast Fourier transform. Based on theory formulas, we obtained the frequency-dependent curves of the absorption coefficient, refractive index, and absorbance of the YSZ tablets. The results show that the YSZ tablets have characteristic absorption peaks in the terahertz band, and these peaks are affected by the mass ratio of YSZ to teflon and the thickness of the tablets. Finally, we conducted a terahertz Raman spectroscopy test of the YSZ tablets for the first time. The results show that in the range from 0 to 1600 cm−1, there are about ten strong Raman peaks. More importantly, these peaks are approximately independent of the mass ratio and the thickness of tablets. This study is of great significance for the nondestructive testing of TBC quality using terahertz spectroscopy technology. Full article
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13 pages, 1902 KiB  
Article
Design of an Optimized Terahertz Time-Domain Spectroscopy System Pumped by a 30 W Yb:KGW Source at a 100 kHz Repetition Rate with 245 fs Pulse Duration
by Lennart Hirsch, Dionysis Adamou, Daniele Faccio, Marco Peccianti and Matteo Clerici
Appl. Sci. 2024, 14(15), 6688; https://doi.org/10.3390/app14156688 - 31 Jul 2024
Cited by 1 | Viewed by 1991
Abstract
Ytterbium laser sources are state-of-the-art systems that are increasingly replacing Ti:Sapphire lasers in most applications requiring high repetition rate pulse trains. However, extending these laser sources to THz Time-Domain Spectroscopy (THz-TDS) poses several challenges not encountered in conventional, lower-power systems. These challenges include [...] Read more.
Ytterbium laser sources are state-of-the-art systems that are increasingly replacing Ti:Sapphire lasers in most applications requiring high repetition rate pulse trains. However, extending these laser sources to THz Time-Domain Spectroscopy (THz-TDS) poses several challenges not encountered in conventional, lower-power systems. These challenges include pump rejection, thermal lensing in nonlinear media, and pulse durations exceeding 100 fs, which consequently limit the detection bandwidth in TDS applications. In this article, we describe our design of a THz-TDS beamline that seeks to address these issues. We report on the effectiveness of temperature controlling the Gallium Phosphide (GaP) used to generate the THz radiation and its impact on increasing the generation efficiency and aiding pump rejection while avoiding thermal distortions of the residual pump laser beam. We detail our approach to pump rejection, which can be implemented with off-the-shelf products and minimal customization. Finally, we describe our solution based on a commercial optical parametric amplifier to obtain a temporally compressed probe pulse of 55 fs duration. Our study will prove useful to the increasing number of laboratories seeking to move from the high-energy, low-power THz time-domain spectroscopy systems based on Ti:Sapphire lasers, to medium-energy, high-power systems driven by Yb-doped lasers. Full article
(This article belongs to the Special Issue Applications of Terahertz Sensing and Imaging)
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14 pages, 5008 KiB  
Article
Terahertz Spectra of Mannitol and Erythritol: A Joint Experimental and Computational Study
by Zeyu Hou, Bingxin Yan, Yuhan Zhao, Bo Peng, Shengbo Zhang, Bo Su, Kai Li and Cunlin Zhang
Molecules 2024, 29(13), 3154; https://doi.org/10.3390/molecules29133154 - 2 Jul 2024
Cited by 1 | Viewed by 1281
Abstract
Sugar substitutes, which generally refer to a class of food additives, mostly have vibration frequencies within the terahertz (THz) band. Therefore, THz technology can be used to analyze their molecular properties. To understand the characteristics of sugar substitutes, this study selected mannitol and [...] Read more.
Sugar substitutes, which generally refer to a class of food additives, mostly have vibration frequencies within the terahertz (THz) band. Therefore, THz technology can be used to analyze their molecular properties. To understand the characteristics of sugar substitutes, this study selected mannitol and erythritol as representatives. Firstly, PXRD and Raman techniques were used to determine the crystal structure and purity of mannitol and erythritol. Then, the THz time-domain spectroscopy (THz-TDS) system was employed to measure the spectral properties of the two sugar substitutes. Additionally, density functional theory (DFT) was utilized to simulate the crystal configurations of mannitol and erythritol. The experimental results showed good agreement with the simulation results. Finally, microfluidic chip technology was used to measure the THz spectroscopic properties of the two sugar substitutes in solution. A comparison was made between their solid state and aqueous solution state, revealing a strong correlation between the THz spectra of the two sugar substitutes in both states. Additionally, it was found that the THz spectrum of a substance in solution is related to its concentration. This study provides a reference for the analysis of sugar substitutes. Full article
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13 pages, 4802 KiB  
Article
Terahertz Sensing of L-Valine and L-Phenylalanine Solutions
by Jingyi Shu, Xinli Zhou, Jixuan Hao, Haochen Zhao, Mingming An, Yichen Zhang and Guozhong Zhao
Sensors 2024, 24(12), 3798; https://doi.org/10.3390/s24123798 - 12 Jun 2024
Cited by 4 | Viewed by 1261
Abstract
To detect and differentiate two essential amino acids (L-Valine and L-Phenylalanine) in the human body, a novel asymmetrically folded dual-aperture metal ring terahertz metasurface sensor was designed. A solvent mixture of water and glycerol with a volume ratio of 2:8 was proposed to [...] Read more.
To detect and differentiate two essential amino acids (L-Valine and L-Phenylalanine) in the human body, a novel asymmetrically folded dual-aperture metal ring terahertz metasurface sensor was designed. A solvent mixture of water and glycerol with a volume ratio of 2:8 was proposed to reduce the absorption of terahertz waves by reducing the water content. A sample chamber with a controlled liquid thickness of 15 μm was fabricated. And a terahertz time-domain spectroscopy (THz-TDS) system, which is capable of horizontally positioning the samples, was assembled. The results of the sensing test revealed that as the concentration of valine solution varied from 0 to 20 mmol/L, the sensing resonance peak shifted from 1.39 THz to 1.58 THz with a concentration sensitivity of 9.98 GHz/mmol∗L−1. The resonance peak shift phenomenon in phenylalanine solution was less apparent. It is assumed that the coupling enhancement between the absorption peak position of solutes in the solution and the sensing peak position amplified the terahertz localized electric field resonance, which resulted in the increase in frequency shift. Therefore, it could be shown that the sensor has capabilities in performing the marker sensing detection of L-Valine. Full article
(This article belongs to the Special Issue Terahertz Sensors)
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13 pages, 3573 KiB  
Article
High-Density Polyethylene Custom Focusing Lenses for High-Resolution Transient Terahertz Biomedical Imaging Sensors
by Debamitra Chakraborty, Robert Boni, Bradley N. Mills, Jing Cheng, Ivan Komissarov, Scott A. Gerber and Roman Sobolewski
Sensors 2024, 24(7), 2066; https://doi.org/10.3390/s24072066 - 24 Mar 2024
Cited by 6 | Viewed by 2107
Abstract
Transient terahertz time-domain spectroscopy (THz-TDS) imaging has emerged as a novel non-ionizing and noninvasive biomedical imaging modality, designed for the detection and characterization of a variety of tissue malignancies due to their high signal-to-noise ratio and submillimeter resolution. We report our design of [...] Read more.
Transient terahertz time-domain spectroscopy (THz-TDS) imaging has emerged as a novel non-ionizing and noninvasive biomedical imaging modality, designed for the detection and characterization of a variety of tissue malignancies due to their high signal-to-noise ratio and submillimeter resolution. We report our design of a pair of aspheric focusing lenses using a commercially available lens-design software that resulted in about 200 × 200-μm2 focal spot size corresponding to the 1-THz frequency. The lenses are made of high-density polyethylene (HDPE) obtained using a lathe fabrication and are integrated into a THz-TDS system that includes low-temperature GaAs photoconductive antennae as both a THz emitter and detector. The system is used to generate high-resolution, two-dimensional (2D) images of formalin-fixed, paraffin-embedded murine pancreas tissue blocks. The performance of these focusing lenses is compared to the older system based on a pair of short-focal-length, hemispherical polytetrafluoroethylene (TeflonTM) lenses and is characterized using THz-domain measurements, resulting in 2D maps of the tissue refractive index and absorption coefficient as imaging markers. For a quantitative evaluation of the lens effect on the image resolution, we formulated a lateral resolution parameter, R2080, defined as the distance required for a 20–80% transition of the imaging marker from the bare paraffin region to the tissue region in the same image frame. The R2080 parameter clearly demonstrates the advantage of the HDPE lenses over TeflonTM lenses. The lens-design approach presented here can be successfully implemented in other THz-TDS setups with known THz emitter and detector specifications. Full article
(This article belongs to the Special Issue Research Development in Terahertz and Infrared Sensing Technology)
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19 pages, 18294 KiB  
Article
Non-Destructive Testing of a Fiber-Web-Reinforced Polymethacrylimide Foam Sandwich Panel with Terahertz Time-Domain Spectroscopy
by Yu Liu, Yefa Hu, Jinguang Zhang, Haixin Liu and Meng Wan
Sensors 2024, 24(6), 1715; https://doi.org/10.3390/s24061715 - 7 Mar 2024
Cited by 3 | Viewed by 1639
Abstract
Terahertz (THz) non-destructive testing can detect internal defects in dielectric materials. However, this technology is mainly used for detecting thin and simple structures at present, lacking validations for the detection effectiveness of internal defects in thicker and more complex structures, such as fiber-web-reinforced [...] Read more.
Terahertz (THz) non-destructive testing can detect internal defects in dielectric materials. However, this technology is mainly used for detecting thin and simple structures at present, lacking validations for the detection effectiveness of internal defects in thicker and more complex structures, such as fiber-web-reinforced composite sandwich panels. In this study, samples of fiber-web-reinforced polymethacrylimide foam sandwich panels, which are, respectively, 20 mm and 30 mm thick, were made to detect the internal debonding, inclusion, pore, and crack defects by the THz time-domain spectroscopy system (THz-TDS). The peak-to-peak-imaging algorithm, maximum-amplitude-imaging algorithm, minimum-amplitude-imaging algorithm, pulse-width-imaging algorithm, and time-of-flight-imaging algorithm were used to process and image the collected THz signals. The results showed that the peak-to-peak-imaging algorithm had the best performance. To address the low imaging resolution of THz-TDS, a block-based super-resolution reconstruction method—SSSRGAN—is proposed, which can improve image resolution while maintaining the clear edge contours of defects. The defect-detection results of the samples showed that THz-TDS could detect all pore, debonding, and crack defects, with a minimum size of 3 mm for pores and debonding and a minimum thickness of 1 mm for cracks. The method showed poor detection performance for inclusions with a thickness of 0.053 mm, but could still extract the defect features. Based on the THz-TDS reflection mode measurement principle, the thickness information of the panel, foam core, and web of the samples was calculated: the measurement error was no more than 0.870 mm for Sample #1 and no more than 0.270 mm for Sample #2, demonstrating the accuracy of THz-TDS in measuring the dimensions of sandwich panel structures. In general, THz technology shows potential for detecting internal defects and performing dimensional measurements in complex structures. With the advancement of portable devices and enhancements in detection speed, real-time on-site detection is anticipated in the future. Full article
(This article belongs to the Section Optical Sensors)
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13 pages, 3517 KiB  
Article
Study on Bulk-Surface Transport Separation and Dielectric Polarization of Topological Insulator Bi1.2Sb0.8Te0.4Se2.6
by Yueqian Zheng, Tao Xu, Xuan Wang, Zhi Sun and Bai Han
Molecules 2024, 29(4), 859; https://doi.org/10.3390/molecules29040859 - 15 Feb 2024
Cited by 1 | Viewed by 1478
Abstract
This study successfully fabricated the quaternary topological insulator thin films of Bi1.2Sb0.8Te0.4Se2.6 (BSTS) with a thickness of 25 nm, improving the intrinsic defects in binary topological materials through doping methods and achieving the separation of transport [...] Read more.
This study successfully fabricated the quaternary topological insulator thin films of Bi1.2Sb0.8Te0.4Se2.6 (BSTS) with a thickness of 25 nm, improving the intrinsic defects in binary topological materials through doping methods and achieving the separation of transport characteristics between the bulk and surface of topological insulator materials by utilizing a comprehensive Physical Properties Measurement System (PPMS) and Terahertz Time-Domain Spectroscopy (THz-TDS) to extract electronic transport information for both bulk and surface states. Additionally, the dielectric polarization behavior of BSTS in the low-frequency (10–107 Hz) and high-frequency (0.5–2.0 THz) ranges was investigated. These research findings provide crucial experimental groundwork and theoretical guidance for the development of novel low-energy electronic devices, spintronic devices, and quantum computing technology based on topological insulators. Full article
(This article belongs to the Special Issue Physicochemical Research on Material Surfaces)
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8 pages, 3419 KiB  
Article
The Birefringence and Extinction Coefficient of Ferroelectric Liquid Crystals in the Terahertz Range
by Ying Ma, Yuhang Shan, Yongning Cheng, Ruisheng Yang, Hoi-Sing Kwok and Jianlin Zhao
Photonics 2023, 10(12), 1368; https://doi.org/10.3390/photonics10121368 - 13 Dec 2023
Cited by 2 | Viewed by 2032
Abstract
In this paper, the refractive index and extinction coefficient of ferroelectric liquid crystals have been examined by the terahertz time-domain spectroscopy system. Two modes of ferroelectric liquid crystal materials, deformed helix ferroelectric liquid crystal (DHFLC), and electric suppressed helix ferroelectric liquid crystal (ESHFLC) [...] Read more.
In this paper, the refractive index and extinction coefficient of ferroelectric liquid crystals have been examined by the terahertz time-domain spectroscopy system. Two modes of ferroelectric liquid crystal materials, deformed helix ferroelectric liquid crystal (DHFLC), and electric suppressed helix ferroelectric liquid crystal (ESHFLC) are tested as experimental samples. Nematic liquid crystal (NLC) was also investigated for comparison. The birefringence of DHFLC 587 slowly increases with the growth of frequency, and it averages at 0.115. Its extinction coefficients gradually incline to their stable states at 0.06 for o-wave and 0.04 for e-wave. The birefringence of ESHFLC FD4004N remains between around 0.165 and 0.175, and both of its e-wave and o-wave extinction coefficients are under 0.1, ranging from 0.05 to 0.09. These results of FLC will facilitate the examination and improve the response performance of THz devices using fast liquid crystal materials. Full article
(This article belongs to the Special Issue Liquid Crystals in Photonics)
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13 pages, 1395 KiB  
Article
Terahertz Spectroscopy for Non-Destructive Solid-State Investigation of Norfloxacin in Paper Tablets after Wet Granulation
by Lara Heidrich, Ayat Abdelkader, Jan Ornik, Enrique Castro-Camus, Cornelia M. Keck and Martin Koch
Pharmaceutics 2023, 15(7), 1786; https://doi.org/10.3390/pharmaceutics15071786 - 21 Jun 2023
Cited by 6 | Viewed by 3034
Abstract
(1) Background: Amorphous drug systems are an intensively studied approach to overcome the insufficient bioavailability of poorly soluble drugs. Here, paper tablets were studied, which were made from cellulose-based paper matrices loaded with norfloxacin. Moreover, wet granulation was introduced as an additional processing [...] Read more.
(1) Background: Amorphous drug systems are an intensively studied approach to overcome the insufficient bioavailability of poorly soluble drugs. Here, paper tablets were studied, which were made from cellulose-based paper matrices loaded with norfloxacin. Moreover, wet granulation was introduced as an additional processing step for improving the flowability of the solids, which is necessary when considering production on an industrial scale. (2) Methods: The possible impact of the wet granulation on the crystallinity of norfloxacin was studied by examining granulated and non-granulated samples. Crystallinity investigations were performed using X-ray powder diffraction (XRD) and terahertz time-domain spectroscopy (THz TDS). (3) Results: THz TDS allowed for a more straightforward crystallinity assessment than XRD. Moreover, using THz TDS, it was possible to detect minor changes in the crystallinity of the API after the granulation, whereas this was not possible with the XRD analysis. (4) Conclusions: THz TDS results indicate a partial crystallization of norfloxacin due to the wet granulation. Depending on the formulation, THz TDS can serve as a beneficial and advantageous tool to determine the crystallinity of an API. Full article
(This article belongs to the Section Physical Pharmacy and Formulation)
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14 pages, 4761 KiB  
Article
Application of IRI Visualization to Terahertz Vibrational Spectroscopy of Hydroxybenzoic Acid Isomers
by Shan Tu, Wentao Zhang, Yuan Tang, Yuanpeng Li and Junhui Hu
Int. J. Mol. Sci. 2023, 24(13), 10417; https://doi.org/10.3390/ijms241310417 - 21 Jun 2023
Cited by 7 | Viewed by 1939
Abstract
The characteristic absorption spectra of three positional isomers of hydroxybenzoic acid are measured using a terahertz time-domain spectroscopy system (THz-TDS) in the 0.6–2.0 THz region at room temperature. Significant differences in their terahertz spectra are discovered, which indicates that THz-TDS is an effective [...] Read more.
The characteristic absorption spectra of three positional isomers of hydroxybenzoic acid are measured using a terahertz time-domain spectroscopy system (THz-TDS) in the 0.6–2.0 THz region at room temperature. Significant differences in their terahertz spectra are discovered, which indicates that THz-TDS is an effective means to identify positional isomers. In order to simulate their spectra, the seven molecular clusters of 2-, 3-, and 4-hydroxybenzoic acid (2-, 3-, and 4-HA) are calculated using the DFT-D3 method. Additionally, the potential energy distribution (PED) method is used to analyze their vibration modes. The analysis indicates that the vibration modes of 2-HA are mainly out-of-plane angle bending and bond angle bend in plane. The vibration modes of 3-HA are mainly bond length stretch and dihedral angle torsion. The vibration modes of 4-HA are mainly bond angle bend in plane and dihedral angle torsion. Interaction region indicator (IRI) analysis is used to visualize the location and type of intermolecular interactions in 2-, 3-, and 4-HA crystals. The results show that the weak interaction type of 2-, 3-, and 4-HA is dominated by van der Waals (vdW) interaction. Therefore, we can confirm that terahertz spectroscopy detection technology can be used as an effective means to identify structural isomers and detect the intermolecular interactions in these crystals. In addition, it can explain the absorption mechanism of terahertz waves interacting with matter. Full article
(This article belongs to the Section Physical Chemistry and Chemical Physics)
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17 pages, 4796 KiB  
Article
Terahertz Time-Domain Spectroscopy of Glioma Patient Blood Plasma: Diagnosis and Treatment
by Olga Cherkasova, Denis Vrazhnov, Anastasia Knyazkova, Maria Konnikova, Evgeny Stupak, Vadim Glotov, Vyacheslav Stupak, Nazar Nikolaev, Andrey Paulish, Yan Peng, Yury Kistenev and Alexander Shkurinov
Appl. Sci. 2023, 13(9), 5434; https://doi.org/10.3390/app13095434 - 27 Apr 2023
Cited by 10 | Viewed by 2952
Abstract
Gliomas, one of the most severe malignant tumors of the central nervous system, have a high mortality rate and an increased risk of recurrence. Therefore, early glioma diagnosis and the control of treatment have great significance. The blood plasma samples of glioma patients, [...] Read more.
Gliomas, one of the most severe malignant tumors of the central nervous system, have a high mortality rate and an increased risk of recurrence. Therefore, early glioma diagnosis and the control of treatment have great significance. The blood plasma samples of glioma patients, patients with skull craniectomy defects, and healthy donors were studied using terahertz time-domain spectroscopy (THz-TDS). An analysis of experimental THz data was performed by machine learning (ML). The ML pipeline included (i) THz spectra smoothing using the Savitzky–Golay filter, (ii) dimension reduction with principal component analysis and t-distribution stochastic neighborhood embedding methods; (iii) data separability analyzed using Support Vector Machine (SVM), Random Forest (RF), and Extreme Gradient Boosting (XGBoost). The ML models’ performance was evaluated by a k-fold cross validation technique using ROC-AUC, sensitivity, and specificity metrics. It was shown that tree-based ensemble methods work more accurately than SVM. RF and XGBoost provided a better differentiation of the group of patients with glioma from healthy donors and patients with skull craniectomy defects. THz-TDS combined with ML was shown to make it possible to separate the blood plasma of patients before and after tumor removal surgery (AUC = 0.92). Thus, the applicability of THz-TDS and ML for the diagnosis of glioma and treatment monitoring has been shown. Full article
(This article belongs to the Special Issue Terahertz Spectroscopy: Instruments, Methods, and Application)
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