Terahertz Multivariate Spectral Analysis and Molecular Dynamics Simulations of Three Pyrethroid Pesticides
- 151 Downloads
The terahertz (THz) multivariate spectral characteristics and the molecular dynamics of three pyrethroid pesticides, including deltamethrin, fenvalerate, and beta-cypermethrin, were studied in this paper. THz spectra of the pesticides were measured in frequency range of 0.06–3.5 THz by using THz time-domain spectroscopy (THz-TDS). To improve the THz spectral quality, the wavelet threshold de-noising (WTD) method was used to remove spectral noise and the spectral baseline correction (SBC) method was used to remove baseline drift. Specific absorption peaks were observed in the processed THz spectra of the three pesticides. Deltamethrin showed three peaks at 0.90, 1.49, and 2.32 THz. Fenvalerate had five peaks at 1.13, 1.43, 1.61, 1.98, and 2.58 THz. Beta cypermethrin had four peaks at 1.27, 1.84, 2.12, and 2.92 THz. The density functional theory (DFT) was used to characterize the molecular dynamics and formation mechanism of the absorption peaks. Results showed that there was a good matching effect between the THz experimental spectra and the DFT quantum calculation spectra. Based on the characterized fingerprint absorption peaks, the linear addition model was used to simulate the THz spectra of mixed pesticides. The simulated spectra of multicomponent pesticides were demonstrated to be in good agreement with those obtained by THz-TDS. By analyzing the absorption peaks of THz spectra, the composition and concentration of multicomponent pesticides could be determined. The proposed strategy presented an analytical methodology for studying the THz spectral characteristics of pesticides. In addition, this work provided experimental and theoretical basis for the detection potential of pesticides in agricultural products based on THz technology.
KeywordsTerahertz time-domain spectroscopy Wavelet threshold de-noising Spectral baseline correction Density functional theory Molecular dynamics simulations Multicomponent pesticides
The authors acknowledge technical support and experimental guidance provided by Shenzhen Institute of Terahertz technology and Innovation.
The authors acknowledge the financial support of the National key point research and invention program of the thirteenth (2016YFD0700304) and National key research and development plan (2017YFD0700501).
- 1.European Food Safety Authority, Efsa Journal 12 (12), págs. 9 (2016).Google Scholar
- 2.W. Dong, X. Zhang, X. Zhang, H. Wu, M. Zhang, E. Ma, and J. Zhang, Pesticide Biochemistry & Physiology 132 (3), 47 (2016).Google Scholar
- 5.V Pashkov, O Batyhina, and M Trotska, Wiad Lek 70 (2 pt 2), 366 (2017).Google Scholar
- 6.A. H. Rajput, R. J. Uitti, W Stern, W Laverty, K O'Donnell, D O'Donnell, W. K. Yuen, and A Dua, Canadian Journal of Neurological Sciences Le Journal Canadien Des Sciences Neurologiques 14 (3 Suppl), 414 (2016).Google Scholar
- 10.Vijay Kumar, Niraj Upadhay, A. B. Wasit, and Simranjeet Singh, Current World Environment 8 (2), 313 (2013).Google Scholar
- 11.Chu Zhang, Hao Jiang, Fei Liu, and Yong He, Food & Bioprocess Technology 10 (1), 1 (2016).Google Scholar
- 12.H. Cen, H. Weng, J. Yao, M. He, J. Lv, S. Hua, H. Li, and Y. He, Frontiers in plant science 8, 1509 (2017).Google Scholar
- 21.Leamon Viveros, Weidong Zhang, and Elliott R. Brown, Sensors (1–4), (2013).Google Scholar
- 25.F. Zhang, H. W. Wang, K Tominaga, M Hayashi, T Hasunuma, and A Kondo, Chemistry An Asian Journal 12 (3), 324 (2017).Google Scholar
- 28.Xuequan Chen, Edward P. J. Parrott, S. Y. Ung, and Emma Pickwell-Macpherson, IEEE Transactions on Terahertz Science & Technology 1 (99), (2017).Google Scholar
- 31.Arundhati Ray, B. Kartikeyan, and Sanjay Garg, International Journal of Computerences & Engineering 4 (10), 33 (2016).Google Scholar
- 32.Shailendra Kumar and Bhagat Singh, Soft Computing 1 (2), (2018).Google Scholar
- 35.Alessandro Motta, And Giuseppe Lanza, Ignazio L. Fragalà, and Tobin J. Marks, Organometallics 23 (17), págs. 4097 (2016).Google Scholar
- 39.Silva Vh Da, F. S. Vieira, J. J. Rohwedder, C Pasquini, and C. F. Pereira, The Analyst 142 (9) (2017).Google Scholar