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Density Functional Theory Analysis of Deltamethrin and Its Determination in Strawberry by Surface Enhanced Raman Spectroscopy

Deltamethrin is widely used in pest prevention and control such as red spiders, aphids, and grubs in strawberry. It is important to accurately monitor whether the deltamethrin residue in strawberry exceeds the standard. In this paper, density functional theory (DFT) was used to theoretically analyze...

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Autores principales: Dong, Tao, Lin, Lei, He, Yong, Nie, Pengcheng, Qu, Fangfang, Xiao, Shupei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6100570/
https://www.ncbi.nlm.nih.gov/pubmed/29914118
http://dx.doi.org/10.3390/molecules23061458
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author Dong, Tao
Lin, Lei
He, Yong
Nie, Pengcheng
Qu, Fangfang
Xiao, Shupei
author_facet Dong, Tao
Lin, Lei
He, Yong
Nie, Pengcheng
Qu, Fangfang
Xiao, Shupei
author_sort Dong, Tao
collection PubMed
description Deltamethrin is widely used in pest prevention and control such as red spiders, aphids, and grubs in strawberry. It is important to accurately monitor whether the deltamethrin residue in strawberry exceeds the standard. In this paper, density functional theory (DFT) was used to theoretically analyze the molecular structure of deltamethrin, gold nanoparticles (AuNPs) and silver nanoparticles (AgNPs) were used to enhance the surface enhanced Raman spectroscopy (SERS) detection signal. As a result, the theoretical Raman peaks of deltamethrin calculated by DFT were basically similar to the measured results, and the enhancing effects based on AuNPs was better than that of AgNPs. Moreover, 554, 736, 776, 964, 1000, 1166, 1206, 1593, 1613, and 1735 cm(−1) could be determined as deltamethrin characteristic peaks, among which only three Raman peaks (736, 1000, and 1166 cm(−1)) could be used as the deltamethrin characteristic peaks in strawberry when the detection limit reached 0.1 mg/L. In addition, the 500–1800 cm(−1) SERS of deltamethrin were analyzed by the partial least squares (PLS) and backward interval partial least squares (BIPLS). The prediction accuracy of deltamethrin in strawberry ([Formula: see text] = 0.93, RMSE(p) = 4.66 mg/L, RPD = 3.59) was the highest when the original spectra were pretreated by multiplicative scatter correction (MSC) and then modeled by BIPLS. In conclusion, the deltamethrin in strawberry could be qualitatively analyzed and quantitatively determined by SERS based on AuNPs enhancement, which provides a new detection scheme for deltamethrin residue determination in strawberry.
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spelling pubmed-61005702018-11-13 Density Functional Theory Analysis of Deltamethrin and Its Determination in Strawberry by Surface Enhanced Raman Spectroscopy Dong, Tao Lin, Lei He, Yong Nie, Pengcheng Qu, Fangfang Xiao, Shupei Molecules Article Deltamethrin is widely used in pest prevention and control such as red spiders, aphids, and grubs in strawberry. It is important to accurately monitor whether the deltamethrin residue in strawberry exceeds the standard. In this paper, density functional theory (DFT) was used to theoretically analyze the molecular structure of deltamethrin, gold nanoparticles (AuNPs) and silver nanoparticles (AgNPs) were used to enhance the surface enhanced Raman spectroscopy (SERS) detection signal. As a result, the theoretical Raman peaks of deltamethrin calculated by DFT were basically similar to the measured results, and the enhancing effects based on AuNPs was better than that of AgNPs. Moreover, 554, 736, 776, 964, 1000, 1166, 1206, 1593, 1613, and 1735 cm(−1) could be determined as deltamethrin characteristic peaks, among which only three Raman peaks (736, 1000, and 1166 cm(−1)) could be used as the deltamethrin characteristic peaks in strawberry when the detection limit reached 0.1 mg/L. In addition, the 500–1800 cm(−1) SERS of deltamethrin were analyzed by the partial least squares (PLS) and backward interval partial least squares (BIPLS). The prediction accuracy of deltamethrin in strawberry ([Formula: see text] = 0.93, RMSE(p) = 4.66 mg/L, RPD = 3.59) was the highest when the original spectra were pretreated by multiplicative scatter correction (MSC) and then modeled by BIPLS. In conclusion, the deltamethrin in strawberry could be qualitatively analyzed and quantitatively determined by SERS based on AuNPs enhancement, which provides a new detection scheme for deltamethrin residue determination in strawberry. MDPI 2018-06-15 /pmc/articles/PMC6100570/ /pubmed/29914118 http://dx.doi.org/10.3390/molecules23061458 Text en © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Dong, Tao
Lin, Lei
He, Yong
Nie, Pengcheng
Qu, Fangfang
Xiao, Shupei
Density Functional Theory Analysis of Deltamethrin and Its Determination in Strawberry by Surface Enhanced Raman Spectroscopy
title Density Functional Theory Analysis of Deltamethrin and Its Determination in Strawberry by Surface Enhanced Raman Spectroscopy
title_full Density Functional Theory Analysis of Deltamethrin and Its Determination in Strawberry by Surface Enhanced Raman Spectroscopy
title_fullStr Density Functional Theory Analysis of Deltamethrin and Its Determination in Strawberry by Surface Enhanced Raman Spectroscopy
title_full_unstemmed Density Functional Theory Analysis of Deltamethrin and Its Determination in Strawberry by Surface Enhanced Raman Spectroscopy
title_short Density Functional Theory Analysis of Deltamethrin and Its Determination in Strawberry by Surface Enhanced Raman Spectroscopy
title_sort density functional theory analysis of deltamethrin and its determination in strawberry by surface enhanced raman spectroscopy
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6100570/
https://www.ncbi.nlm.nih.gov/pubmed/29914118
http://dx.doi.org/10.3390/molecules23061458
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