Journal ArticleDOI
Quantitative Analysis of Mixtures Using Terahertz Time-Domain Spectroscopy and Different PLS Algorithms
TLDR
In this paper, the authors attempted the feasibility to determine component concentrations in multicomponent mixtures with terahertz time-domain spectroscopy (THz-TDS) combined with different partial least-squares regression (PLS) algorithms.Abstract:
This paper attempted the feasibility to determine component concentrations in multicomponent mixtures with terahertz time-domain spectroscopy (THz-TDS) combined with different partial least-squares regression (PLS) algorithms. First, THz absorbance spectra for 75 ternary mixtures of anhydrous theophylline, lactose monohydrate and magnesium stearate were investigated using THz-TDS in the frequency range from 0.1 to 3.0 THz, then four different PLS methods, including interval PLS (iPLS), backward interval PLS (biPLS), synergy interval PLS (siPLS) and moving window PLS (mwPLS), were employed to perform quantitative analysis of anhydrous theophylline concentrations in ternary mixtures. The performance of mwPLS model is the best in contrast to other PLS models and full spectrum PLS. The optimal model was achieved with higher correlation coefficient for calibration (RC) of 0.9842, higher correlation coefficient for prediction (RP) of 0.9851, lower root mean square error of cross-validation (RMSECV) of 3.8241, and lower root mean square error of prediction (RMSEP) of 4.1540. Experimental results demonstrate that THz spectroscopy combined with PLS algorithms could be successfully applied as an effective nondestructive tool for the quantitative analysis of component concentrations in multicomponent mixtures, and mwPLS is an ideal method for reducing the complexity and improving the performance of the model.read more
Citations
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Journal ArticleDOI
Qualitative and Quantitative Identification of Components in Mixture by Terahertz Spectroscopy
Yan Peng,Chenjun Shi,Mingqian Xu,Tianyi Kou,Xu Wu,Bin Song,Hongyun Ma,Shiwei Guo,Lizhuang Liu,Yiming Zhu +9 more
TL;DR: Based on the data obtained from terahertz spectroscopy, an identification method with less sample requirements and lower calculation time but higher accuracy is proposed, which has profound implications for the eventual practical application of exact qualitative and quantitative identification of components in mixtures.
Journal ArticleDOI
Intermolecular vibrational modes and H-bond interactions in crystalline urea investigated by terahertz spectroscopy and theoretical calculation.
TL;DR: Terahertz spectroscopy can be used as an effective means to detect intermolecular H-bond interactions in molecular crystals with the help of potential energy distribution (PED) method.
Journal ArticleDOI
A Possible Way for the Detection and Identification of Dangerous Substances in Ternary Mixtures Using THz Pulsed Spectroscopy
TL;DR: In order to increase the accuracy and reliability of the identification, the partial non-overlapping time intervals are analyzed, containing the main pulse of the reflected THz signal and the sequential sub-pulses.
Journal ArticleDOI
Application of terahertz spectroscopy and theoretical calculation in dimethylurea isomers investigation.
Yonghong Zhao,Yonghong Zhao,Zhi Li,Zhi Li,Jianjun Liu,Jianjun Liu,Tao Chen,Huo Zhang,Binyi Qin,Yifang Wu +9 more
TL;DR: It is confirmed that THz-TDS can be used as an effective means for the recognition of structural isomers and detection of intermolecular hydrogen bonding interactions in these crystals.
Journal ArticleDOI
Classification and recognition of genetically modified organisms by chemometrics methods using terahertz spectroscopy
TL;DR: In this paper, the potential of terahertz (THz) spectroscopy to discriminate genetically modified (GM) and non-GM organisms was evaluated, and the discriminant analysis (DA) based on principal component analysis (PCA) was used to discriminate sugar beet samples into two classes: GM organisms (GMOs) and other non-GMO organisms.
References
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Journal ArticleDOI
Materials for terahertz science and technology
Bradley Ferguson,Xi-Cheng Zhang +1 more
TL;DR: Terahertz spectroscopy and imaging provide a powerful tool for the characterization of a broad range of materials, including semiconductors and biomolecules, as well as novel, higher-power terahertz sources.
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Drug hydrate systems and dehydration processes studied by terahertz pulsed spectroscopy
J. Axel Zeitler,Karin Kogermann,Karin Kogermann,Karin Kogermann,Jukka Rantanen,Jukka Rantanen,Thomas Rades,Thomas Rades,Thomas Rades,Philip F. Taday,Philip F. Taday,Philip F. Taday,Michael Pepper,Jaakko Aaltonen,Jaakko Aaltonen,Clare J. Strachan,Clare J. Strachan +16 more
TL;DR: Terahertz pulsed spectroscopy was used to distinguish between different hydrate systems in the example of four pharmaceutical materials lactose, carbamazepine, piroxicam and theophylline and it was demonstrated that all different Hydrate and anhydrate forms exhibit distinct spectra in the far infrared.
Journal ArticleDOI
On the strong and narrow absorption signature in lactose at 0.53THz
TL;DR: In this paper, the authors report on the room-temperature characterization of a narrow absorption signature in an organic molecular solid (α-lactose monohydrate) centered around 530GHz and having a full width at half maximum as small as 23GHz.
Journal ArticleDOI
Quantitative Measurements of Amino Acids by Terahertz Time-Domain Transmission Spectroscopy
TL;DR: The quantitative analysis of amino acids by terahertz (THz) time-domain absorption spectroscopy is demonstrated and the optical densities of the amino acids were found to be linearly proportional to the concentration.
Journal ArticleDOI
Qualitative and Quantitative Detection of Pesticides With Terahertz Time-Domain Spectroscopy
Yuefang Hua,Hongjian Zhang +1 more
TL;DR: In this article, the authors used terahertz time-domain spectroscopy (THz-TDS) to detect pesticides, especially imidacloprid, qualitatively and quantitatively in the frequency range of 0.5-1.6 THz.
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