Abstract-A study of plant growth regulators detection based on terahertz time-domain spectroscopy and density functional theory

 

Xiaoxue Du, Yafei Wang, Xiaodong Zhang, Guoxin Ma, Yong Liu, Bin Wang,  Hanping Mao

https://pubs.rsc.org/en/content/articlelanding/2021/ra/d1ra05222e

Terahertz technology is receiving increasing attention for its use as an efficient non-destructive, non-contact and label-free optical method for qualitative and quantitative detection. The aim of this study was to develop a chemical analysis methodology based on terahertz time-domain spectra that could be used to detect plant growth regulators, such as glyphosine, naphthaleneacetic acid, daminozide and gibberellic acid. The THz fingerprint spectra of these four PGRs were located in the 0.3–1.8 THz, with the peaks of glyphosine at 0.32, 0.49, 0.74, 0.87, 0.96, and 1.49 THz; daminozide at 0.33, 0.39, 0.55, 0.67, and 1.17 THz; gibberellic acid at 0.46, 0.58, 0.92, and 1.38 THz and naphthaleneacetic acid at 0.43, 0.57, 0.73, and 0.90 THz. The results showed that these four plant growth regulators exhibited numerous distinct spectral features in frequency-dependent absorption spectra, which demonstrated the qualitative capacity of terahertz time-domain. The origin of the observed terahertz absorption peaks of these four plant growth regulators was determined through density functional theory calculations and analysis of absorption spectra. Discriminant analysis method was used to evaluate the classification trends of the four plant growth regulators based on their THz absorbance spectra. Generally, this study provides a reference for the rapid detection of plant growth regulators in fruits and vegetables by using terahertz spectroscopy technology.

Abstract-Experimental and Theoretical Study on Terahertz Absorption Characteristics and Spectral De-noising of Three Plant Growth Regulators

Fangfang Qu, 

Yi Pan, 

Lei Lin, 

Chengyong Cai, 

Tao Dong, 

Yong He, 

Pengcheng Nie, 

https://link.springer.com/article/10.1007%2Fs10762-018-0507-1
Accurate identification of terahertz (THz) absorption peaks of biological macromolecules is of great significance in practical applications. In this work, the experimental and theoretical fundamentals of detecting three plant growth regulators (PGRs), including 6-Benzylaminopurine (6-BA), paclobutrazol (PBZ), and maleic hydrazide (MH) were investigated by using THz time-domain spectroscopy (THz-TDS). THz absorption coefficient and refractive index in frequencies of 0.06–4 THz were obtained. The wavelet threshold de-noising (WTD) method was used to remove spectral noise and improve the signal-to-noise ratio (SNR). The density functional theory (DFT) was applied to the molecular characterization and theoretical calculation of PGRs. Experimental results showed that the three PGRs had unique characteristic absorption peaks. Based on the sym4 wavelet function and four-layer wavelet decomposition, the de-noising performance of hard threshold WTD was better than that of soft threshold WTD. The spectra processed by hard threshold de-noising achieved higher peak SNR (6-BA: 40.22, PBZ: 37.73, MH: 34.83) and lower root mean square error (6-BA: 0.41, PBZ:0.40, MH:0.54). In addition, the characteristic absorption and anomalous dispersion of 6-BA were found at 2.08 and 3.00 THz, those of PBZ were shown at 0.71, 1.30, 1.88, and 2.67 THz, and those of MH were shown at 2.34 THz. The absorption peaks in THz spectra processed by hard threshold WTD were demonstrated to be in good agreement with the simulation results of DFT. These results show the effectiveness of WTD in THz spectral de-noising and the feasibility of using THz-TDS to detect PGRs.

Abstract-Molecular Characterization and Theoretical Calculation of Plant Growth Regulators Based on Terahertz Time-Domain Spectroscopy

Fangfang Qu  ,Lei Lin ,Chengyong Cai, Tao Dong,Yong He, Pengcheng Nie

http://www.mdpi.com/2076-3417/8/3/420

Terahertz (THz), as an advanced spectral technology, has unique absorption characteristics for most biological macromolecules. In this work, the theoretical fundamentals for the application of THz time-domain spectroscopy (THz-TDS) to molecular characterization and fingerprint peak detection of three plant growth regulators (PGRs), including 2,4-Dichlorophenoxyacetic acid (2,4-D), forchlorfenuron (CPPU) and indole-3-acetic acid (IAA) were researched. Meanwhile, the effects of eight types of window functions on THz spectra were studied when converting time-domain spectra into frequency-domain spectra by Fourier transform. Based on the optimal window function, the THz absorption coefficient and refractive index of PGRs in frequencies of 0.2–3 THz were extracted. The molecule structure and vibration mode of three PGR samples were simulated by using density functional theory (DFT). The results showed that the three PGRs had different fingerprint peaks. Characteristic absorption and anomalous dispersion of 2,4-D were found at 1.35, 1.57 and 2.67 THz, those of CPPU were found at 1.77 and 2.44 THz, and the absorption peak of IAA was located at 2.5 THz. The absorption peaks obtained from THz spectra were identified according to the theoretical calculation results of DFT. These fingerprint peaks in THz spectra were generated by the interior stretching vibration and external deformation vibration of molecular groups. The experimental results revealed the feasibility of identifying PGRs species and detecting residues using THz-TDS