Rapid detection of thiram on apple surfaces using a flexible and sticky SERS substrate coupled with chemometric methods

IF 4.3 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-11-19 DOI:10.1016/j.saa.2024.125435

Sasa Peng, Zhilong Zhang, Jialin Guo, Tianchen Ma, Dongli Liu

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引用次数: 0

Abstract

In this paper, we developed a simple, rapid and sensitive method for detection of thiram on apple surfaces by surface enhance Raman spectroscopy (SERS) combined with chemometric methods. Ag NCs (Ag nanocubes) were firstly prepared by a sulfide-mediated polyol method. Then the flexible and adhesive Ag NCs@PDMS substrates were obtained by combining Ag NCs self-assembled films with PDMS films. Thiram residues on apple surfaces were transferred to the substrate using adhesion properties of Ag NCs@PDMS. And the SERS spectra were obtained by Raman microscopy and analyzed with chemometric methods. The results were analyzed by principal component analysis (PCA), for the limit of detection (LOD) of thriam on apple surfaces was 0.01 ppm. Principal component regression (PCR) and partial least squares regression (PLSR) were explored to develop quantitative models. Both models represented higher correlation coefficients (close to 1), but PLSR models exhibited better predictive performance, with the correlation coefficient was 0.99282 with a low root mean squared error of calibration (RMSEC = 0.438) and root mean squared error of validation (RMSECV = 0.597). The developed SERS method based on Ag NCs@PDMS substrate provide a simpler and more sensitive way to monitor thiram on apple surfaces.

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利用柔性和粘性 SERS 基底以及化学计量学方法快速检测苹果表面的噻喃。

本文采用表面增强拉曼光谱（SERS）结合化学计量学方法，开发了一种简单、快速、灵敏的苹果表面噻拉姆检测方法。首先用硫化物介导的多元醇法制备了 Ag NCs（Ag 纳米立方体）。然后将 Ag NCs 自组装薄膜与 PDMS 薄膜结合，获得了柔性和粘性 Ag NCs@PDMS 基底。利用 Ag NCs@PDMS 的粘附特性，将苹果表面的噻拉姆残留物转移到基底上。通过拉曼显微镜获得了 SERS 光谱，并用化学计量学方法进行了分析。通过主成分分析法（PCA）对结果进行了分析，苹果表面的噻吩检测限（LOD）为 0.01 ppm。探索了主成分回归（PCR）和偏最小二乘回归（PLSR）来建立定量模型。两种模型的相关系数都较高（接近 1），但 PLSR 模型的预测性能更好，相关系数为 0.99282，校准的均方根误差（RMSEC = 0.438）和验证的均方根误差（RMSECV = 0.597）都较低。所开发的基于 Ag NCs@PDMS 基质的 SERS 方法为监测苹果表面的噻喃提供了一种更简单、更灵敏的方法。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 物理-光谱学

CiteScore

8.40

自引率

11.40%

发文量

1364

审稿时长

40 days

期刊介绍： Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (SAA) is an interdisciplinary journal which spans from basic to applied aspects of optical spectroscopy in chemistry, medicine, biology, and materials science. The journal publishes original scientific papers that feature high-quality spectroscopic data and analysis. From the broad range of optical spectroscopies, the emphasis is on electronic, vibrational or rotational spectra of molecules, rather than on spectroscopy based on magnetic moments. Criteria for publication in SAA are novelty, uniqueness, and outstanding quality. Routine applications of spectroscopic techniques and computational methods are not appropriate. Topics of particular interest of Spectrochimica Acta Part A include, but are not limited to: Spectroscopy and dynamics of bioanalytical, biomedical, environmental, and atmospheric sciences, Novel experimental techniques or instrumentation for molecular spectroscopy, Novel theoretical and computational methods, Novel applications in photochemistry and photobiology, Novel interpretational approaches as well as advances in data analysis based on electronic or vibrational spectroscopy.