Can DFT Calculations Provide Useful Information for SERS Applications?

Muniz‐Miranda, Maurizio; Muniz‐Miranda, Francesco; Menziani, Maria Cristina; Pedone, Alfonso

doi:10.3390/molecules28020573

Cited by 4 publications

(3 citation statements)

References 67 publications

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“…It allows important information to be obtained regarding spectral positions, spectral shifts in respect to normal Raman bands, intensities of the observed bands, identification of molecular sites involved with specific interactions and information on the nature of the surface active sites. [190] DFT has previously been exploited to investigate the theoretical spec-trum of mycotoxins; CIT, [51] AFs [70] (Figure 13a), DON, [111,116] and OTA. [111] DFT has also been applied alongside unsupervised chemometric modeling techniques such as PCA for the determination of AFB 1 , AFB 2 , AFG 1 , and AFG 2 [42,93] (Figure 13b).…”

Section: Chemometrics and Machine Learning For The Detection Of Mycot...mentioning

confidence: 99%

Advancing Mycotoxin Detection in Food and Feed: Novel Insights from Surface‐Enhanced Raman Spectroscopy (SERS)

Logan,

Cao,

Freitag

et al. 2024

Advanced Materials

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The implementation of low‐cost and rapid technologies for the on‐site detection of mycotoxin‐contaminated crops is a promising solution to address the growing concerns of the agri‐food industry. Recently, there have been significant developments in Surface‐enhanced Raman spectroscopy (SERS) for the direct detection of mycotoxins in food and feed. This review provides an overview of the most recent advancements in the utilization of SERS through the successful fabrication of novel nanostructured materials. Various bottom‐up and top‐down approaches have demonstrated their potential in improving sensitivity, while many applications exploit the immobilization of recognition elements and molecular imprinted polymers (MIPs) to enhance specificity and reproducibility in complex matrices. Therefore, the design and fabrication of nanomaterials is of utmost importance and are presented herein. We uncover that limited studies establish limits of detection (LODs) or conduct validation using naturally contaminated samples. One decade on, SERS is still lacking significant progress and there is a disconnect between the technology, the European regulatory limits, and the intended end‐user. Ongoing challenges and potential solutions are discussed including nanofabrication, molecular binders, and data analytics. Recommendations to assay design, portability, and substrate stability are made to help improve the potential and feasibility of SERS for future on‐site agri‐food applications.This article is protected by copyright. All rights reserved

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Section: Chemometrics and Machine Learning For The Detection Of Mycot...mentioning

confidence: 99%

Advancing Mycotoxin Detection in Food and Feed: Novel Insights from Surface‐Enhanced Raman Spectroscopy (SERS)

Logan,

Cao,

Freitag

et al. 2024

Advanced Materials

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“…Creating a thorough depiction of the structural information of drugs and other substances is crucial, as it establishes a connection between their molecular structure and properties. To achieve this, employing vibrational spectroscopic methods in conjunction with density functional theory (DFT) calculations proves to be a precise approach [8][9][10][11][12][13][14][15][16].…”

Section: Introductionmentioning

confidence: 99%

Vibrational Analysis and Concentration Dependent SERS Study of Cefoperazone

Faur,

Tóth,

Magyari

et al. 2024

Chemosensors

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Cefoperazone is a broad-spectrum antibiotic that is extremely efficient in the treatment of respiratory, abdominal, or genital infections. Vibrational spectroscopic techniques, FT-IR, Raman, and SERS, along with DFT calculations, were involved in investigating the normal modes of vibration and adsorption behavior of this antibiotic. Using both the experimental and theoretical data, the bands in the Raman and IR spectra were assigned to the normal vibrational modes. The SERS spectra were successively obtained by using silver and gold colloidal nanoparticles as a substrate. Their analysis revealed that the molecule is chemisorbed on the nanostructured surface through the as-denoted nitrogen ring. Changes observed in the SERS spectra recorded at different cefoperazone concentrations, i.e., modifications in the relative intensity of specific bands suggest the reorientation of adsorbed molecules towards the metal surface.

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“…Surface-enhanced Raman scattering (SERS) is a technique that enhances the Raman scattering strength of a target molecule by adsorbing it on the surface of a metal nanoparticle [27][28][29]. SERS technology can increase the Raman signal intensity of target molecules by 10 6 -10 14 times, which is characterized by high sensitivity, fast detection speed, low detection cost, easy operation, and portability [30,31].…”

Section: Introductionmentioning

confidence: 99%

Advance in Detection Technique of Lean Meat Powder Residues in Meat Using SERS: A Review

Guo,

Peng,

Qin

et al. 2023

Molecules

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Food that contains lean meat powder (LMP) can cause human health issues, such as nausea, headaches, and even death for consumers. Traditional methods for detecting LMP residues in meat are often time-consuming and complex and lack sensitivity. This article provides a review of the research progress on the use of surface–enhanced Raman spectroscopy (SERS) technology for detecting residues of LMP in meat. The review also discusses several applications of SERS technology for detecting residues of LMP in meat, including the enhanced detection of LMP residues in meat based on single metal nanoparticles, combining metal nanoparticles with adsorbent materials, combining metal nanoparticles with immunizing and other chemicals, and combining the SERS technology with related techniques. As SERS technology continues to develop and improve, it is expected to become an even more widely used and effective tool for detecting residues of LMP in meat.

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Can DFT Calculations Provide Useful Information for SERS Applications?

Cited by 4 publications

References 67 publications

Advancing Mycotoxin Detection in Food and Feed: Novel Insights from Surface‐Enhanced Raman Spectroscopy (SERS)

Advancing Mycotoxin Detection in Food and Feed: Novel Insights from Surface‐Enhanced Raman Spectroscopy (SERS)

Vibrational Analysis and Concentration Dependent SERS Study of Cefoperazone

Advance in Detection Technique of Lean Meat Powder Residues in Meat Using SERS: A Review

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