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Applied Sciences
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Recent Trends in FTIR Spectroscopy
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Recent Trends in FTIR Spectroscopy

A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Optics and Lasers".

Deadline for manuscript submissions: closed (31 March 2021) | Viewed by 13278

Special Issue Editor

Prof. Dr. Snezana Agatonovic-Kustrin

E-Mail Website
Guest Editor
School of Pharmacy and Applied Science, La Trobe Institute for Molecular Sciences, La Trobe University, Edwards Rd, Bendigo 3550, Australia
Interests: medicinal chemistry; analytical chemistry; pharmaceutical analysis; chromatography; HPTLC; natural product chemistry; computational chemistry; chemometrics; QSAR
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue aims to attract research in the field of new method development and applications of different spectroscopic analytical techniques as the way toward green analytical chemistry. Special attention will be given to the attenuated total reflection-Fourier transform infrared (ATR-FTIR) spectroscopy as a nondestructive and rapid (bio) analytical method in classification and quantitative analysis without sample preparation. The issue will cover topics in spectroscopy coupled with separation techniques, data manipulation, spectra–structure correlation with application to analytical chemistry and quality control, biochemistry, environmental chemistry, and materials science.

Prof. Dr. Snezana Agatonovic-Kustrin
Guest Editor

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. Applied Sciences 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 2400 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

  • analytical spectroscopy
  • green chemistry
  • chemometric methods
  • fingerprints

Published Papers (3 papers)

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Editorial

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3 pages, 373 KiB  
Editorial
The Power of HPTLC-ATR-FTIR Hyphenation in Bioactivity Analysis of Plant Extracts
by Snezana Agatonovic-Kustrin and David W. Morton
Appl. Sci. 2020, 10(22), 8232; https://doi.org/10.3390/app10228232 - 20 Nov 2020
Cited by 7 | Viewed by 1931
Abstract
Given the simplicity in sample preparation and application, thin-layer chromatography (TLC) and high-performance thin-layer chromatography (HPTLC) as its most enhanced form are commonly used to separate and identify complex mixtures in solution [...] Full article
(This article belongs to the Special Issue Recent Trends in FTIR Spectroscopy)
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Research

Jump to: Editorial

11 pages, 1717 KiB  
Article
Mechanochemical Synthesis of the Catechol-Theophylline Cocrystal: Spectroscopic Characterization and Molecular Structure
by Juan Saulo González-González, Raquel Jiménez-López, David Ortegón-Reyna, Gabino Gonzalez-Carrillo and Francisco Javier Martínez-Martínez
Appl. Sci. 2021, 11(9), 3810; https://doi.org/10.3390/app11093810 - 23 Apr 2021
Cited by 3 | Viewed by 2050
Abstract
Pharmaceutical cocrystallization offers the possibility to modify the physicochemical and biopharmaceutical properties of active pharmaceutical ingredients. The mechanochemical synthesis and spectroscopic characterization of the catechol-theophylline (CAT-TEO) cocrystal is reported. The cocrystal was prepared by the solvent-assisted grinding method. The ATR-IR spectroscopy study allowed [...] Read more.
Pharmaceutical cocrystallization offers the possibility to modify the physicochemical and biopharmaceutical properties of active pharmaceutical ingredients. The mechanochemical synthesis and spectroscopic characterization of the catechol-theophylline (CAT-TEO) cocrystal is reported. The cocrystal was prepared by the solvent-assisted grinding method. The ATR-IR spectroscopy study allowed to determine the formation of the cocrystal because the O-H and C=O stretching bands in the CAT-TEO cocrystal were shifted with respect to the starting materials, suggesting the formation of the C=O···H-O hydrogen bond interaction. Infrared spectroscopy also allowed to discard hydration of the cocrystal, and polymorphic transitions of the starting products as a consequence of the mechanochemical grinding. The X-ray powder diffraction and thermal studies confirmed the formation of a new solid phase. In the solid state 13C NMR spectra of the cocrystal, the signals were shifted with respect to the starting products. The 13C NMR chemical shifts of the CAT-TEO cocrystal were simulated by using the gauge including the atomic orbital (GIAO) method. These results showed a good correlation between the experimental and calculated 13C NMR results. Theoretical calculations and natural bonding orbital analysis (NBO) at a B3LYP/6-31G(d,p) level of theory were performed to obtain structural information of the cocrystal. Full article
(This article belongs to the Special Issue Recent Trends in FTIR Spectroscopy)
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12 pages, 2735 KiB  
Article
Essential Oil Quality and Purity Evaluation via FT-IR Spectroscopy and Pattern Recognition Techniques
by Snezana Agatonovic-Kustrin, Petar Ristivojevic, Vladimir Gegechkori, Tatiana M. Litvinova and David W. Morton
Appl. Sci. 2020, 10(20), 7294; https://doi.org/10.3390/app10207294 - 19 Oct 2020
Cited by 66 | Viewed by 8229
Abstract
Essential oils are highly volatile, aromatic concentrated extracts from plants with wide applications. In this study, fast, easy-to-use attenuated total reflection Fourier-transform infrared spectroscopy (ATR-FTIR) was combined with chemometric techniques to verify essential oils’ taxonomy and purity. Principal component analysis (PCA) clustered 30 [...] Read more.
Essential oils are highly volatile, aromatic concentrated extracts from plants with wide applications. In this study, fast, easy-to-use attenuated total reflection Fourier-transform infrared spectroscopy (ATR-FTIR) was combined with chemometric techniques to verify essential oils’ taxonomy and purity. Principal component analysis (PCA) clustered 30 essential oil samples into three different groups based on plant botanical family and concentration. The first group contained highly concentrated oils from the Asteraceae family, the second group contained highly concentrated oils from the Lamiaceae family, while the last group contained three highly concentrated essential oils from different botanical families and commercial-grade essential oils. Thus, commercial-grade oil samples did not cluster with the corresponding concentrated oil samples despite their similar spectral patterns or botanical family. A loading plot identified infrared (IR) bands that correspond to carbonyl, vinyl, methyl and methylene group vibrations as the most important spectral bands that can be used as marker bands for discrimination between different botanical plant family groups. Hierarchical cluster analysis (HCA) confirmed the results obtained by PCA. ATR-FTIR spectroscopy combined with chemometric algorithms provides a direct and non-destructive method for chemotaxonomic classification of medicinal and aromatic essential oils and an assessment of their purity. Full article
(This article belongs to the Special Issue Recent Trends in FTIR Spectroscopy)
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