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Molecules
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Recent Advances in Structural Characterization by Raman Spectroscopy
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Recent Advances in Structural Characterization by Raman Spectroscopy

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Analytical Chemistry".

Deadline for manuscript submissions: 31 May 2027 | Viewed by 2612

Editors

Dr. Ioana Stanculescu

E-Mail Website
Guest Editor
1. Horia Hulubei National Institute for Physics and Nuclear Engineering, 30 Reactorului Street, 077125 Magurele, Romania
2. Faculty of Chemistry, University of Bucharest, 4-12 Regina Elisabeta Bd., 030018 Bucharest, Romania
Interests: alginate; cellulose; collagen; keratin; biopolymers; gamma irradiation; functionalisation; natural polymers; biosorbent; advanced materials
Special Issues, Collections and Topics in MDPI journals
Dr. Jose M. Calderon Moreno

E-Mail Website
Guest Editor
Institutul de Chimie Fizica “Ilie Murgulescu”, Splaiul Independentei 202, 060021 Bucharest, Romania
Interests: mesoporous nanoparticles in electrochemistry applications

Special Issue Information

Dear Colleagues,

I am pleased to invite you to publish your work on Raman spectroscopy applications for compositional and structural characterization. This versatile technique evolved from macro- to microanalysis, non-invasive, in vivo, in situ investigation and from benchtop Raman systems to mobile, portable, and handheld spectrometers. Raman resonance, surface-enhanced Raman, and surface-enhanced Raman resonance spectroscopy are among the latest developments in the field.

This Special Issue aims to reveal how Raman spectroscopy used alone or in complementarity with infrared vibrational spectroscopy techniques or other characterization methods may offer a plethora of information on molecules, the structural hierarchical organization of natural or synthetic materials, reaction paths, chemical composition, crystallinity, polymorphism, degradation, and so on.

In this Special Issue, original research articles and reviews are welcome. Research areas may include (but are not limited to) the following: pharmaceuticals, materials research, life sciences, mineralogy, and cultural heritage artefact characterization by Raman spectroscopy.

I look forward to receiving your contributions.

Dr. Ioana Stanculescu
Dr. Jose M. Calderon Moreno
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Raman
  • pharmaceuticals
  • materials research
  • life sciences
  • molecular vibrations

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Published Papers (2 papers)

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Research

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22 pages, 4492 KB  
Article
Raman Spectroscopic Classification of Polyethylene Glycol Samples of Varying Molecular Weights Using Machine Learning
by Thomas J. Tewes, Ciara N. Duismann, Udita Singh, Peter F. W. Simon and Dirk P. Bockmühl
Molecules 2026, 31(5), 778; https://doi.org/10.3390/molecules31050778 - 26 Feb 2026
Viewed by 1101
Abstract
Polyethylene glycol (PEG) is a widely used water-soluble polymer (WSP) whose properties such as crystallinity depend on molecular weight. This study explores whether Raman spectroscopy, combined with supervised machine learning, can differentiate PEG samples of defined molecular weights within the investigated molecular weight [...] Read more.
Polyethylene glycol (PEG) is a widely used water-soluble polymer (WSP) whose properties such as crystallinity depend on molecular weight. This study explores whether Raman spectroscopy, combined with supervised machine learning, can differentiate PEG samples of defined molecular weights within the investigated molecular weight range. Eight PEG materials with molecular weights ranging from 1000 to 35,000 g/mol were analyzed by confocal Raman microscopy under standardized conditions. A Support Vector Machine (SVM) classifier achieved 93.4% accuracy in five-fold cross-validation and 72.6% on an independent test set, confirming that molecular-weight-dependent vibrational signatures are present in the Raman spectra. Principal component analysis followed by linear discriminant analysis (PCA–LDA) models supported these findings, revealing that discriminative information arises mainly from line-shape and shoulder regions rather than from peak centers, consistent with gradual increases in conformational order. Although sample morphology and drying behavior introduce variability, the results demonstrate that Raman spectroscopy provides a reproducible, non-destructive means of distinguishing between PEG samples of different molecular weights. The established workflow provides a foundation for future quantitative evaluations of spectral trends, cross-polymer generalization, and adaptation to variable measurement conditions to enhance applicability in analytical and industrial contexts. Full article
(This article belongs to the Special Issue Recent Advances in Structural Characterization by Raman Spectroscopy)
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Review

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25 pages, 1253 KB  
Review
Broadband Coherent Raman Scattering: Excitation Architectures and Operating Regimes
by Roland Ackermann, Timea Koch, Tom Lippoldt, Thomas Gabler and Stefan Nolte
Molecules 2026, 31(7), 1207; https://doi.org/10.3390/molecules31071207 - 6 Apr 2026
Viewed by 1038
Abstract
Coherent Raman scattering (CRS) techniques such as coherent anti-Stokes Raman scattering (CARS) provide chemically specific vibrational contrast with signal levels far exceeding spontaneous Raman scattering (SpRS). Extending these to broadband excitation enables multiplex detection across wide spectral regions, including the fingerprint region, CH-stretch [...] Read more.
Coherent Raman scattering (CRS) techniques such as coherent anti-Stokes Raman scattering (CARS) provide chemically specific vibrational contrast with signal levels far exceeding spontaneous Raman scattering (SpRS). Extending these to broadband excitation enables multiplex detection across wide spectral regions, including the fingerprint region, CH-stretch bands and high-frequency vibrational modes. This review provides a structured overview of excitation architecture for broadband CRS, ranging from low-energy oscillator schemes to energy-scalable platforms. The discussion is organized along key design parameters, including spectral bandwidth, excitation intensity, and probe delay, which jointly determine the accessible operating regimes. Rather than representing competing methods, the reviewed architectures are presented as a complementary toolbox for application-driven spectroscopy in chemically reactive environments and complex biological systems. In addition, a representative OPCPA-based implementation is presented as a platform demonstration to illustrate accessible operating regimes, single-shot stability, and multiplex detection capability under realistic experimental conditions. Full article
(This article belongs to the Special Issue Recent Advances in Structural Characterization by Raman Spectroscopy)
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