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Molecules
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IR Spectroscopy: An Emerging Analytical Tool
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IR Spectroscopy: An Emerging Analytical Tool

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

Deadline for manuscript submissions: 31 May 2024 | Viewed by 4923

Special Issue Editors

Dr. Andrei Bunaciu

E-Mail Website
Guest Editor
S.C. AAB_IR Research S.R.L., Bragadiru, Ilfov, Romania
Interests: infrared analysis; food analysis; pharmaceutical analysis; biomedical analysis; quantitative/qualitative determinations
Prof. Dr. Michael M. Zeppezauer

E-Mail Website
Guest Editor
Symbiotec GmbH, Science Park Saar 1, D-66123 Saarbrucken, Germany
Interests: infrared analysis; pharmaceuticals; biomedical
Dr. Eric Deconink

E-Mail Website
Guest Editor
Division of Food, Medicines and Consumer Safety, Section Medicines and Health Care Products, Scientific Institute of Public Health (WIV-ISP), Brussels, Belgium
Interests: infrared analysis; pharmaceuticals; chemometrics

Special Issue Information

Dear Colleagues,

Infrared spectroscopy is a more and more useful technique in the field of analytical research, providing a simple way to obtain information from easy to acquire samples, being used to characterize a complex matrix. The applications of vibrational spectroscopy are ever expanding, due to its non-destructive and versatile nature. Historically speaking, IR applications started with the pioneer works of Coblentz, in 1913. Since then, its development has been undeniably evidenced by an enormous number of review and research papers published every year, especially in biomedical, pharmaceutical and food analysis.

This Special Issue aims to present, using reviews and original research, the current state-of-the-art in the field and the results of new applications of infrared spectroscopy in analysis in pharmaceutical, biomedical, food and other related sciences.

Dr. Andrei Bunaciu
Prof. Dr. Michael M. Zeppezauer
Dr. Eric Deconink
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 100 words) can be sent to the Editorial Office for announcement on this website.

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-blind 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

  • infrared spectroscopy
  • biomedical analysis
  • pharmaceutical analysis
  • food analysis
  • forensic analysis
  • analytical techniques

Published Papers (4 papers)

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Research

12 pages, 2745 KiB  
Article
Cervical Squamous Cell Carcinoma Diagnosis by FTIR Microspectroscopy
by Maria M. Félix, Mariana V. Tavares, Inês P. Santos, Ana L. M. Batista de Carvalho, Luís A. E. Batista de Carvalho and Maria Paula M. Marques
Molecules 2024, 29(5), 922; https://doi.org/10.3390/molecules29050922 - 20 Feb 2024
Viewed by 843
Abstract
Cervical cancer was considered the fourth most common cancer worldwide in 2020. In order to reduce mortality, an early diagnosis of the tumor is required. Currently, this type of cancer occurs mostly in developing countries due to the lack of vaccination and screening [...] Read more.
Cervical cancer was considered the fourth most common cancer worldwide in 2020. In order to reduce mortality, an early diagnosis of the tumor is required. Currently, this type of cancer occurs mostly in developing countries due to the lack of vaccination and screening against the Human Papillomavirus. Thus, there is an urgent clinical need for new methods aiming at a reliable screening and an early diagnosis of precancerous and cancerous cervical lesions. Vibrational spectroscopy has provided very good results regarding the diagnosis of various tumors, particularly using Fourier transform infrared microspectroscopy, which has proved to be a promising complement to the currently used histopathological methods of cancer diagnosis. This spectroscopic technique was applied to the analysis of cryopreserved human cervical tissue samples, both squamous cell carcinoma (SCC) and non-cancer samples. A dedicated Support Vector Machine classification model was constructed in order to categorize the samples into either normal or malignant and was subsequently validated by cross-validation, with an accuracy higher than 90%. Full article
(This article belongs to the Special Issue IR Spectroscopy: An Emerging Analytical Tool)
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13 pages, 2823 KiB  
Article
Investigation of the Vibrational Characteristics of 6-Isocyano-1-Methyl-1H-Indole: Utilizing the Isonitrile Group as an Infrared Probe
by Min You, Zilin Gao, Liang Zhou, Changyuan Guo and Qiang Guo
Molecules 2023, 28(19), 6939; https://doi.org/10.3390/molecules28196939 - 05 Oct 2023
Viewed by 659
Abstract
Indole derivatives have garnered considerable attention in the realm of biochemistry due to their multifaceted properties. In this study, we undertake a systematic investigation of the vibrational characteristics of a model indole derivative, 6-isocyano-1-methyl-1H-indole (6ICMI), by employing a combination of FTIR, IR pump-probe [...] Read more.
Indole derivatives have garnered considerable attention in the realm of biochemistry due to their multifaceted properties. In this study, we undertake a systematic investigation of the vibrational characteristics of a model indole derivative, 6-isocyano-1-methyl-1H-indole (6ICMI), by employing a combination of FTIR, IR pump-probe spectroscopy, and theoretical calculations. Our findings demonstrate a strong dependence of the isonitrile stretching frequency of 6ICMI on the polarizability of protic solvents and the density of hydrogen-bond donor groups in the solvent when the isonitrile group is bonded to aromatic groups. Both experimental and theoretical analyses unveil a significant correlation between the isonitrile stretch vibration of 6ICMI and the solvent acceptor number of alcohols. Furthermore, the polarization-controlled infrared pump-probe conducted on 6ICMI in dimethyl sulfoxide provides additional support for the potential use of the isonitrile stretching mode of 6ICMI as an effective infrared probe for local environments. Full article
(This article belongs to the Special Issue IR Spectroscopy: An Emerging Analytical Tool)
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13 pages, 4533 KiB  
Article
Multiprotein Adsorption from Human Serum at Gold and Oxidized Iron Surfaces Studied by Atomic Force Microscopy and Polarization-Modulation Infrared Reflection Absorption Spectroscopy
by Jingyuan Huang, Yunshu Qiu, Felix Lücke, Jiangling Su, Guido Grundmeier and Adrian Keller
Molecules 2023, 28(16), 6060; https://doi.org/10.3390/molecules28166060 - 15 Aug 2023
Viewed by 770
Abstract
Multiprotein adsorption from complex body fluids represents a highly important and complicated phenomenon in medicine. In this work, multiprotein adsorption from diluted human serum at gold and oxidized iron surfaces is investigated at different serum concentrations and pH values. Adsorption-induced changes in surface [...] Read more.
Multiprotein adsorption from complex body fluids represents a highly important and complicated phenomenon in medicine. In this work, multiprotein adsorption from diluted human serum at gold and oxidized iron surfaces is investigated at different serum concentrations and pH values. Adsorption-induced changes in surface topography and the total amount of adsorbed proteins are quantified by atomic force microscopy (AFM) and polarization-modulation infrared reflection absorption spectroscopy (PM-IRRAS), respectively. For both surfaces, stronger protein adsorption is observed at pH 6 compared to pH 7 and pH 8. PM-IRRAS furthermore provides some qualitative insights into the pH-dependent alterations in the composition of the adsorbed multiprotein films. Changes in the amide II/amide I band area ratio and in particular side-chain IR absorption suggest that the increased adsorption at pH 6 is accompanied by a change in protein film composition. Presumably, this is mostly driven by the adsorption of human serum albumin, which at pH 6 adsorbs more readily and thereby replaces other proteins with lower surface affinities in the resulting multiprotein film. Full article
(This article belongs to the Special Issue IR Spectroscopy: An Emerging Analytical Tool)
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12 pages, 3021 KiB  
Article
Infrared Spectroscopy as a Potential Diagnostic Tool for Medulloblastoma
by Kornelia Łach, Aneta Kowal, Marta Perek-Polnik, Paweł Jakubczyk, Christopher J. Arthur, Wioletta Bal, Monika Drogosiewicz, Bożenna Dembowska-Bagińska, Wiesława Grajkowska, Józef Cebulski and Radosław Chaber
Molecules 2023, 28(5), 2390; https://doi.org/10.3390/molecules28052390 - 05 Mar 2023
Cited by 3 | Viewed by 2051
Abstract
Introduction: Medulloblastoma (MB) is the most common malignant tumor of the central nervous system in childhood. FTIR spectroscopy provides a holistic view of the chemical composition of biological samples, including the detection of molecules such as nucleic acids, proteins, and lipids. This study [...] Read more.
Introduction: Medulloblastoma (MB) is the most common malignant tumor of the central nervous system in childhood. FTIR spectroscopy provides a holistic view of the chemical composition of biological samples, including the detection of molecules such as nucleic acids, proteins, and lipids. This study evaluated the applicability of FTIR spectroscopy as a potential diagnostic tool for MB. Materials and methods: FTIR spectra of MB samples from 40 children (boys/girls: 31/9; age: median 7.8 years, range 1.5–21.5 years) treated in the Oncology Department of the Children’s Memorial Health Institute in Warsaw between 2010 and 2019 were analyzed. The control group consisted of normal brain tissue taken from four children diagnosed with causes other than cancer. Formalin-fixed and paraffin-embedded tissues were sectioned and used for FTIR spectroscopic analysis. The sections were examined in the mid-infrared range (800–3500 cm−1) by ATR-FTIR. Spectra were analysed using a combination of principal component analysis, hierarchical cluster analysis, and absorbance dynamics. Results: FTIR spectra in MB were significantly different from those of normal brain tissue. The most significant differences related to the range of nucleic acids and proteins in the region 800–1800 cm−1. Some major differences were also revealed in the quantification of protein conformations (α-helices, β-sheets, and others) in the amide I band, as well as in the absorbance dynamics in the 1714–1716 cm−1 range (nucleic acids). It was not, however, possible to clearly distinguish between the various histological subtypes of MB using FTIR spectroscopy. Conclusions: MB and normal brain tissue can be distinguished from one another to some extent using FTIR spectroscopy. As a result, it may be used as a further tool to hasten and enhance histological diagnosis. Full article
(This article belongs to the Special Issue IR Spectroscopy: An Emerging Analytical Tool)
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