Unlocking the power of resonance Raman spectroscopy: The case of amides in aqueous solution

Gómez, Sara; Egidi, Franco; Puglisi, Alessandra; Giovannini, Tommaso; Rossi, Barbara; Cappelli, Chiara

doi:10.1016/j.molliq.2021.117841

Cited by 15 publications

(23 citation statements)

References 75 publications

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“…Finally, the QM/FQ methodology described in Ref. [70] was applied to calculate resonance Raman spectra, choosing several incident wavelengths to build the resonance Raman excitation profile (RREP). The Franck Condon Vertical Gradient approximation, successfully used in other works [70][71][72][73], was exploited.…”

Section: Methodsmentioning

confidence: 99%

“…[70] was applied to calculate resonance Raman spectra, choosing several incident wavelengths to build the resonance Raman excitation profile (RREP). The Franck Condon Vertical Gradient approximation, successfully used in other works [70][71][72][73], was exploited. For a better visualization, the Raman and RR stick bands were convoluted with a Lorentzian line shape with FWHM of 20 cm −1 .…”

Section: Methodsmentioning

confidence: 99%

“…Nonetheless, the separation of the regions allows us to recognize that if the threshold of the intensities is lowered, it would be possible to find more enhanced peaks, as seen in the green patches of the RREP maps. While one might argue that this sacrifice in intensity jeopardizes the aim of the detection, for finely tunable devices (like a synchrotron source) used to carry out UVRR experiments, the exploitable range of incident wavelengths is 127-280 nm and moreover, the spectral resolution can be set up for synchrotron radiation-based UVRR experiments in order to have a sufficiently high signal to noise ratio [70,[89][90][91].…”

Section: Resonance Ramanmentioning

confidence: 99%

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Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman

et al. 2022

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We unravel the potentialities of resonance Raman spectroscopy to detect ibuprofen in diluted aqueous solutions. In particular, we exploit a fully polarizable quantum mechanics/molecular mechanics (QM/MM) methodology based on fluctuating charges coupled to molecular dynamics (MD) in order to take into account the dynamical aspects of the solvation phenomenon. Our findings, which are discussed in light of a natural bond orbital (NBO) analysis, reveal that a selective enhancement of the Raman signal due to the normal mode associated with the C–C stretching in the ring, νC=C, can be achieved by properly tuning the incident wavelength, thus facilitating the recognition of ibuprofen in water samples.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Resonance Ramanmentioning

confidence: 99%

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Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman

et al. 2022

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“…Spontaneous Raman spectroscopy or normal Raman spectroscopy includes Raman spectroscopic methods based on Raman scattering with the use of normal farfield optics. There are several variants of normal Raman spectroscopy regarding the excitation-detection geometry, combination with other methods, application of specific (polarization) optics and specific selection of excitation wavelengths to enhance resonance: • Correlative Raman imaging [38] • Resonance Raman spectroscopy (RRS) [39] • Angle-resolved Raman spectroscopy [40]…”

Section: Spontaneous (Or Far-field) Raman Spectroscopymentioning

confidence: 99%

Raman spectroscopic techniques for meat analysis: A review

Пчелкина

Чернуха

Fedulova

et al. 2022

Teor. prakt. pererab. mâsa (Print)

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Raman spectroscopy (vibrational spectroscopy) proved to be an effective analytical approach in the field of geology, semiconductors, materials and polymers. Over the past decade, Raman spectroscopy has attracted the attention of researchers as a non-destructive, highly sensitive, fast and eco-friendly method and has demonstrated the unique capabilities of food analysis. The use of Raman spectroscopic methods (RSMs) to assess the quality of meat and finished products is rapidly expanding. From the analysis of one sample, you can get a large amount of information about the structure of proteins, the composition of fatty acids, organoleptic parameters, autolysis and spoilage indicators, authentication of raw materials, technological properties. An important advantage of the method is the comparability of the results obtained with the data of traditional analytical methods. Traditional methods of determining the quality of meat are often time-consuming, expensive and lead to irreversible damage to a sample. It is difficult to use them in production conditions directly on the meat processing lines. Technological advances have made it possible to develop portable Raman spectroscopes to use directly in production. The article presents the basic principles of Raman spectroscopy, system atizes the results of the use of RSMs for the analysis of meat quality from different types of slaughter animals and provides tools for analyzing the data of the obtained spectra. Raman spectra have many dependent variables, so chemometric assays are used to work with them. Literature analysis has shown that currently there is no unified database of meat spectra in the world, standardized protocols for conducting research and processing the obtained results. In Russia, the use of RSMs is a new,

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“… 30 − 34 Recently, some of the present authors have designed a multiscale computational protocol, combining MD and the Quantum Mechanics/Fluctuating Charges (QM/FQ) approach, a polarizable embedding model that keeps a fully atomistic representation of the solvent and provides accurate excitation energies and RR spectra of various systems, including small amides. 35 , 36 …”

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confidence: 99%

Amide Spectral Fingerprints are Hydrogen Bonding-Mediated

Gómez

Bottari

Egidi

et al. 2022

J. Phys. Chem. Lett.

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The origin of the peculiar amide spectral features of proteins in aqueous solution is investigated, by exploiting a combined theoretical and experimental approach to study UV Resonance Raman (RR) spectra of peptide molecular models, namely N -acetylglycine- N -methylamide (NAGMA) and N -acetylalanine- N -methylamide (NALMA). UVRR spectra are recorded by tuning Synchrotron Radiation at several excitation wavelengths and modeled by using a recently developed multiscale protocol based on a polarizable QM/MM approach. Thanks to the unparalleled agreement between theory and experiment, we demonstrate that specific hydrogen bond interactions, which dominate hydration dynamics around these solutes, play a crucial role in the selective enhancement of amide signals. These results further argue the capability of vibrational spectroscopy methods as valuable tools for refined structural analysis of peptides and proteins in aqueous solution.

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Unlocking the power of resonance Raman spectroscopy: The case of amides in aqueous solution

Cited by 15 publications

References 75 publications

Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman

Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman

Raman spectroscopic techniques for meat analysis: A review

Amide Spectral Fingerprints are Hydrogen Bonding-Mediated

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