A new technology for rapid determination of isomers of hydroxybenzoic acid by terahertz spectroscopy

Tu, Shan; Wang, Zhigang; Zhang, Wentao; Li, Yuanpeng; She, Yulai; Du, Hao; Yi, Cancan; Qin, Bo; Liu, Zhiqiang

doi:10.1016/j.saa.2022.121313

Cited by 8 publications

(2 citation statements)

References 39 publications

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“…In the THz spectroscopy field, the spectral features utilized by this technique, combined with machine learning algorithms, are the main means to achieve molecular recognition. Tu et al [32] proposed an improved support vector machine classification model based on variational mode decomposition and particle swarm optimization to achieve the identification of the isomers of organic molecules. Chen et al [33] combined principal component analysis and fuzzy pattern recognition methods to identify the THz spectra of amino acid and sugar biomolecules.…”

Section: Introductionmentioning

confidence: 99%

Comprehensive Similarity Algorithm and Molecular Dynamics Simulation-Assisted Terahertz Spectroscopy for Intelligent Matching Identification of Quorum Signal Molecules (N-Acyl-Homoserine Lactones)

Zhang,

Kong,

et al. 2024

IJMS

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To investigate the mechanism of aquatic pathogens in quorum sensing (QS) and decode the signal transmission of aquatic Gram-negative pathogens, this paper proposes a novel method for the intelligent matching identification of eight quorum signaling molecules (N-acyl-homoserine lactones, AHLs) with similar molecular structures, using terahertz (THz) spectroscopy combined with molecular dynamics simulation and spectral similarity calculation. The THz fingerprint absorption spectral peaks of the eight AHLs were identified, attributed, and resolved using the density functional theory (DFT) for molecular dynamics simulation. To reduce the computational complexity of matching recognition, spectra with high peak matching values with the target were preliminarily selected, based on the peak position features of AHL samples. A comprehensive similarity calculation (CSC) method using a weighted improved Jaccard similarity algorithm (IJS) and discrete Fréchet distance algorithm (DFD) is proposed to calculate the similarity between the selected spectra and the targets, as well as to return the matching result with the highest accuracy. The results show that all AHL molecular types can be correctly identified, and the average quantization accuracy of CSC is 98.48%. This study provides a theoretical and data-supported foundation for the identification of AHLs, based on THz spectroscopy, and offers a new method for the high-throughput and automatic identification of AHLs.

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Section: Introductionmentioning

confidence: 99%

Comprehensive Similarity Algorithm and Molecular Dynamics Simulation-Assisted Terahertz Spectroscopy for Intelligent Matching Identification of Quorum Signal Molecules (N-Acyl-Homoserine Lactones)

Zhang,

Kong,

et al. 2024

IJMS

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“…It is significant for molecule and biomolecule detections. Thus, THz–TDS is regarded as a promising chemical and biological substance detection method [ 21 , 22 , 23 , 24 ]. In the field of pesticide detection, the pesticides imidacloprid, acetamiprid, triadimefon, carbendazim, thiamethoxam, and thiabendazole have been inspected by THz–TDS [ 25 , 26 , 27 , 28 , 29 ].…”

Section: Introductionmentioning

confidence: 99%

A Novel Method for Carbendazim High-Sensitivity Detection Based on the Combination of Metamaterial Sensor and Machine Learning

Yang

Zheng

et al. 2022

Materials

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Benzimidazole fungicide residue in food products poses a risk to consumer health. Due to its localized electric-field enhancement and high-quality factor value, the metamaterial sensor is appropriate for applications regarding food safety detection. However, the previous detection method based on the metamaterial sensor only considered the resonance dip shift. It neglected other information contained in the spectrum. In this study, we proposed a method for highly sensitive detection of benzimidazole fungicide using a combination of a metamaterial sensor and mean shift machine learning method. The unit cell of the metamaterial sensor contained a cut wire and two split-ring resonances. Mean shift, an unsupervised machine learning method, was employed to analyze the THz spectrum. The experiment results show that our proposed method could detect carbendazim concentrations as low as 0.5 mg/L. The detection sensitivity was enhanced 200 times compared to that achieved using the metamaterial sensor only. Our present work demonstrates a potential application of combining a metamaterial sensor and mean shift in benzimidazole fungicide residue detection.

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Organic Terahertz Generators with Wide Entire‐Molecular Phonon‐Free Range and Their Application in Broadband Terahertz Spectroscopy

Lee,

Kim,

et al. 2024

Small Structures

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New organic nonlinear optical crystals with a broad range free from strong molecular phonon vibrations have been developed for dimple‐free THz wave generation. The newly designed 7‐fluoro‐2‐(4‐hydroxy‐3‐methylstyryl)‐1‐methylquinolin‐1‐ium (OM7FQ) crystals exhibiting an optimal order parameter feature a unique orthogonal cation–anion dipole coupling, in contrast to the parallel cation–anion dipole coupling found in benchmark organic crystals. The introduction of a fluoro substituent on the cationic electron acceptor, compared to nonfluorinated analogs, results in the additional formation of stronger cation–anion and cation–cation interactions, leading to increased crystal density and reduced void volume. OM7FQ single crystals exhibit a broad phonon‐free range from 0.9 to 2.3 THz, defined by an absorption coefficient ≤15 mm−1. This leads to efficient, dimple‐free THz wave generation with a dimple‐free flat spectral band spanning 0.5–2.7 THz when pumped at the technically significant wavelength of 800 nm. Additionally, OM7FQ crystals produce THz electric fields 3.6 times higher than analogous nonfluorinated benchmark crystals with parallel cation–anion dipole coupling. The application of OM7FQ crystals in broadband THz spectroscopy has been successfully demonstrated for sensing biologically important lactose in commercial infant formulas.

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A new technology for rapid determination of isomers of hydroxybenzoic acid by terahertz spectroscopy

Cited by 8 publications

References 39 publications

Comprehensive Similarity Algorithm and Molecular Dynamics Simulation-Assisted Terahertz Spectroscopy for Intelligent Matching Identification of Quorum Signal Molecules (N-Acyl-Homoserine Lactones)

Comprehensive Similarity Algorithm and Molecular Dynamics Simulation-Assisted Terahertz Spectroscopy for Intelligent Matching Identification of Quorum Signal Molecules (N-Acyl-Homoserine Lactones)

A Novel Method for Carbendazim High-Sensitivity Detection Based on the Combination of Metamaterial Sensor and Machine Learning

Organic Terahertz Generators with Wide Entire‐Molecular Phonon‐Free Range and Their Application in Broadband Terahertz Spectroscopy

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