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FTIR Miscrospectroscopy: Opportunities and Challenges

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A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: 20 May 2026 | Viewed by 7344

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Dr. Simona Sabbatini

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SIMAU Department of the Faculty of Engineering, Università Politecnica delle Marche, Via Brecce Bianche, 60131 Ancona, AN, Italy
Interests: FTIR microspectroscopy; biodegradable polymers; spectral characterization of biological, organic and inorganic samples

Special Issue Information

Dear Colleagues,

Fourier-transform infrared (FTIR) spectroscopy is one of the most powerful experimental methods for probing the molecular structure and dynamics of a variety of systems. The most important features of this method are non-destructive, real-time measurements and relative ease of use. Therefore, this technology is widely used in medicine, physics, chemistry, and food science fields. Additionally, it will help related research to more accurately define the chemical structure of biological tissues and guide the development of more models and more detailed research systems.

The purpose of this Special Issue is to collect new opportunities and challenges for the study of physical chemistry and related molecular structure and dynamics by FTIR spectroscopic techniques and their computational methods. Particular emphasis will be placed on innovative approaches applied at the molecular level and results of broad scientific relevance.

Dr. Simona Sabbatini
Guest Editor

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Published Papers (4 papers)

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Research

28 pages, 3487 KB

Open AccessArticle

FTIR Spectroscopy of Vitreous Humor for Postmortem Interval Estimation: A Multivariate Regression Approach

by Ioana Ruxandra Țurlea, George Cristian Curca, Maria Mernea, Alina Cristina Mătanie, Sergiu Fendrihan and Dan Florin Mihăilescu

Int. J. Mol. Sci. 2026, 27(8), 3468; https://doi.org/10.3390/ijms27083468 - 13 Apr 2026

Viewed by 454

Abstract

Estimation of the postmortem interval (PMI) remains a major challenge in forensic science. We used attenuated total reflection (ATR)–Fourier-transform infrared (FTIR) spectroscopy combined with chemometric modeling for PMI prediction using vitreous humor samples from 20 forensic cases with known PMI (24.8–97.6 h) and 10 with unknown PMI. The intensities of vibrational bands commonly associated with PMI were analyzed, and several peaks in the carbohydrate/phosphate region showed significant correlations with PMI. Principal component analysis revealed time-dependent spectral evolution, with PC1 (48.1%) associated mainly with carbohydrate/phosphate variations and PC2 (37.6%) with protein structural changes. Partial least squares regression with two latent variables achieved a cross-validated RMSE of 15.8 h (R² = 0.53) on all 20 known samples. Variable importance analysis identified glycoprotein degradation (1190 cm⁻¹) and phospholipid breakdown (736 cm⁻¹) as the dominant predictors, with traditional carbohydrate bands playing a secondary role. Predictions for unknown samples ranged from 27.1 to 80.1 h, with five of ten falling within the 90% prediction interval (±20 h) of the available estimates. This study presents a promising PMI estimation model that performed well on unseen samples, even if the sample size represents a methodological limitation that will be addressed in future investigations through larger, more diverse datasets. Full article

(This article belongs to the Special Issue FTIR Miscrospectroscopy: Opportunities and Challenges)

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12 pages, 1982 KB

Open AccessArticle

Spectroscopic Probing of Solute–Solvent Interactions in Aqueous Methylsulphonylmethane (MSM) Solutions: An Integrated ATR-FTIR, Chemometric, and DFT Study

by Aneta Panuszko, Przemysław Pastwa, Paulina Giemza and Piotr Bruździak

Int. J. Mol. Sci. 2025, 26(22), 10953; https://doi.org/10.3390/ijms262210953 - 12 Nov 2025

Viewed by 722

Abstract

The widespread use of methylsulphonylmethane (MSM) as a dietary supplement highlights the need to understand its fundamental behaviour in aqueous solutions. In this paper, we investigate changes in the MSM band shape as a function of its concentration using Attenuated Total Reflection FTIR (ATR-FTIR) spectroscopy. ATR spectra may be complicated by significant optical artefacts arising from refractive index changes. These can be misinterpreted as genuine vibrational shifts, leading to erroneous conclusions. Here, we systematically investigate aqueous MSM solutions using three different internal reflection elements. Applying a rigorous ATR correction procedure, validated by transmission measurements and PARAFAC (Parallel Factor Analysis) analysis, decouples physical phenomena from optical distortions. The corrected spectra reveal a crucial finding: the primary effect of MSM is not a shift in the sulphone band position, but a distinct change in its shape. This result, supported by DFT (Density Functional Theory) calculations, indicates increased heterogeneity of local hydration environments and demonstrates the criticality of proper ATR correction. Full article

(This article belongs to the Special Issue FTIR Miscrospectroscopy: Opportunities and Challenges)

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16 pages, 3734 KB

Open AccessArticle

Human Primary Lens Epithelial Cultures on Basal Laminas Studied by Synchrotron-Based FTIR Microspectroscopy for Understanding Posterior Capsular Opacification

by Sofija Andjelic and Marko Hawlina

Int. J. Mol. Sci. 2024, 25(16), 8858; https://doi.org/10.3390/ijms25168858 - 14 Aug 2024

Viewed by 1506

Abstract

Human primary lens epithelial cultures serve as an in vitro model for posterior capsular opacification (PCO) formation. PCO occurs when residual lens epithelial cells (LECs) migrate and proliferate after cataract surgery, differentiating into fibroblastic and lens fiber-like cells. This study aims to show and compare the bio-macromolecular profiles of primary LEC cultures and postoperative lens epithelia LECs on basal laminas (bls), while also analyzing bls and cultured LECs separately. Using synchrotron radiation-based Fourier transform infrared (SR-FTIR) (Bruker, Karlsruhe, Germany) microspectroscopy at the Spanish synchrotron light source ALBA, we observed that the SR-FTIR measurements were predominantly influenced by the strong collagen absorbance of the bls. Cultured LECs on bls showed a higher collagen contribution, indicated by higher vas CH₃, CH₂ and CH₃ wagging and deformation, and the C–N stretching of collagen. In contrast, postoperative LECs on bls showed a higher cell contribution, indicated by the vsym CH₂ peak and the ratio between vas CH₂ and vas CH₃ peaks. The primary difference revealed using SR-FTIR is the greater LEC contribution in spectra recorded from postoperative lens epithelia compared to cultured LECs on bls. IR spectra for bl, cultured LECs and postoperative lens epithelia could be valuable for future research. Full article

(This article belongs to the Special Issue FTIR Miscrospectroscopy: Opportunities and Challenges)

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17 pages, 4197 KB

Open AccessArticle

The Study of Amorphous Kaempferol Dispersions Involving FT-IR Spectroscopy

by Natalia Rosiak, Ewa Tykarska and Judyta Cielecka-Piontek

Int. J. Mol. Sci. 2023, 24(24), 17155; https://doi.org/10.3390/ijms242417155 - 5 Dec 2023

Cited by 18 | Viewed by 3175

Abstract

Attenuated total reflection-Mid-Fourier transform-infrared (ATR-Mid-FT-IR) spectroscopy combined with principal component analysis (PCA) has been applied for the discrimination of amorphous solid dispersion (ASD) of kaempferol with different types of Eudragit (L100, L100-55, EPO). The ASD samples were prepared by ball milling. Training and test sets for PCA consisted of a pure compound, physical mixture, and incomplete/complete amorphous solid dispersion. The obtained results confirmed that the range 400–1700 cm⁻¹ was the major contributor to the variance described by PC1 and PC2, which are the fingerprint region. The obtained PCA model selected fully amorphous samples as follows: five for KMP-EL100, two for KMP-EL100-55, and six for KMP-EPO (which was confirmed by the XRPD analysis). DSC analysis confirmed full miscibility of all ASDs (one glass transition temperature). FT-IR analysis confirmed the formation of hydrogen bonds between the –OH and/or –CH groups of KMP and the C=O group of Eudragits. Amorphization improved the solubility of kaempferol in pH 6.8, pH 5.5, and HCl 0.1 N. Full article

(This article belongs to the Special Issue FTIR Miscrospectroscopy: Opportunities and Challenges)

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