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

• Main Authors: Tao Dong, Lei Lin, Yong He, Pengcheng Nie, Fangfang Qu, Shupei Xiao
• Format: Article
• Language: English
• Published: MDPI AG 2018-06-01
• Series: Molecules
• Subjects: deltamethrin; strawberry; density functional theory; surface enhanced Raman spectroscopy; gold nanoparticles; PLS; BIPLS
• Online Access: http://www.mdpi.com/1420-3049/23/6/1458

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 (Rp2 = 0.93, RMSEp = 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.