Article
Spectroscopy
Swapnil Singh, Miroslaw Antoni Czarnecki
Summary: This study provides new insights on the vibrational spectra of CH3I and CD3I in the liquid phase, highlighting the contributions of different vibrational modes to mid-infrared (MIR) and near-infrared (NIR) regions. The study shows that while the vibrational modes of CH3I and CD3I have similar contributions to total intensity, the distribution of these contributions varies between MIR and NIR regions.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Julia Brueggemann, Mario Wolter, Christoph R. Jacob
Summary: We present an efficient quantum-chemical protocol for predicting static 2D IR spectra without the need for empirical parameters. By calculating anharmonic vibrational energy levels and transition dipole moments, we can reliably predict 2D IR spectra of metal carbonyl complexes and dipeptides. Furthermore, we demonstrate how to extract the parameters of vibrational exciton models from these calculations.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Review
Biochemistry & Molecular Biology
Chen Yu, Bing Zhao, Yan Li, Hengchang Zang, Lian Li
Summary: This review discusses the current research status of osteoarthritis (OA), the importance of early diagnosis, the potential application of vibrational spectroscopy in OA diagnosis, comparison of various diagnostic methods, and the promising role of vibrational spectroscopy as a tool for early OA diagnosis.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Physical
Swapnil Singh, Roman Szostak, Miroslaw Antoni Czarnecki
Summary: This study provides new quantitative information on the vibrational spectra of liquid CHCl3, CDCl3, CHBr3, and CDBr3, showing the influence of anharmonicity on the spectra. The presence of Fermi resonance is found to significantly affect the vibrational intensity of CDBr3. Experimental and theoretical contributions from the MIR and NIR ranges are consistent, highlighting discrepancies in predicting the intensities of overtones and combination bands.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Review
Chemistry, Inorganic & Nuclear
E. Maslowsky Jr
Summary: In contrast to the extensive research on transition metal carbonyl complexes, the study of carbonyl complexes of main-group elements has only recently begun. Several carbonyl complexes of main-group elements have been reported, possessing various structures and bonding types as neutral, anionic, or cationic species, or as CO complexes on different surfaces. These complexes offer new possibilities in synthetic and catalytic chemistry, and contribute to our understanding of chemical bonding. Vibrational studies, especially the recording of infrared spectra, have played a crucial role in verifying the preparation and determining the structures of these often-unstable complexes. Theoretical calculations have also been used to assign vibrational spectra and predict the structures and stabilities of hypothetical complexes.
COORDINATION CHEMISTRY REVIEWS
(2023)
Article
Biochemistry & Molecular Biology
Justyna Grabska, Krzysztof B. Bec, Yukihiro Ozaki, Christian W. Huck
Summary: Anharmonic quantum chemical calculations were used to simulate and interpret the NIR spectrum of caffeine, revealing a highly convoluted nature with numerous overlapping bands beneath the observed spectral lineshape. Combination bands decisively dominate the NIR spectrum of caffeine, with first overtones significant between 6500-5500 cm(-1) and second overtones meaningful in higher wavenumber regions, particularly in the 10,000-7000 cm(-1) region.
Article
Chemistry, Multidisciplinary
Andrea Konecna, Fadil Iyikanat, F. Javier Garcia de Abajo
Summary: The study demonstrates the possibility of identifying single isotope atom impurities in a nanostructure using transmission electron microscopy and spectroscopy. It shows the superior spatial resolution and ability to probe complete sets of vibrational modes by electron beams compared to conventional far-field spectroscopy.
Article
Physics, Atomic, Molecular & Chemical
Anne B. McCoy, Michael A. Duncan
Summary: The vibrational spectrum of protonated ethylene (H+(C2H4)) in the 2000 to 3500 cm^-1 region is reinvestigated and features that cannot be predicted by harmonic treatments are observed. The anharmonicities that lead to these higher order transitions are explored, and it is found that states with two quanta in the HCH bending vibrations and one quantum of excitation in the two vibrations of the bridging proton in the CH+C plane carry significant intensity in this region.
JOURNAL OF MOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Multidisciplinary
Lukas Whaley-Mayda, Abhirup Guha, Samuel B. Penwell, Andrei Tokmakoff
Summary: The combination of infrared-vibrational absorption and fluorescent electronic transition techniques in FEIR spectroscopy enables single-molecule sensitivity in solution, allowing for measurement of vibrational spectra and relaxation processes. Introduction of FEIR correlation spectroscopy demonstrates the potential for single-molecule sensitivity in vibrational investigations in solution or condensed phase.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Yvonne Rippers, Barbara Procacci, Neil T. Hunt, Marius Horch
Summary: This study presents a computational approach for simulating and analyzing static 2D-IR spectra of [NiFe] hydrogenases and similar organometallic systems. By accurately reproducing experimental spectra, it reveals the crucial role of the [NiFe] core in shaping the enzymatic potential energy surface and provides molecular information not accessible by experiments.
Review
Biochemistry & Molecular Biology
Kiran Sankar Maiti
Summary: Proteins play a vital role in biological processes, and understanding their structure and dynamics is crucial. Vibrational spectroscopy, especially 2DIR, has proven to be effective in exploring protein structure and ultrafast dynamics. The 2DIR spectra provide rich information on protein structure and dynamics, allowing visualization of molecular movements.
Article
Biochemistry & Molecular Biology
Tomas Hrivnak, Miroslav Medved, Wojciech Bartkowiak, Robert Zalesny
Summary: Contemporary design of organic non-linear optical materials relies on computational approaches to understand the relationships between molecular and electronic structure and properties. Researchers used density functional theory methods and an implicit solvent model to study the solvent effects on the non-linear optical properties of a series of compounds. The study found that solvent significantly affects the magnitudes of electronic and vibrational contributions, and that electrical and mechanical anharmonic contributions cancel each other out to a large extent.
Article
Chemistry, Physical
Vincent J. Esposito, Piero Ferrari, Wybren Jan Buma, Christiaan Boersma, Cameron J. Mackie, Alessandra Candian, Ryan C. Fortenberry, Alexander G. G. M. Tielens
Summary: Anharmonic cascade emission simulations are crucial for the analysis of JWST observational spectra, as demonstrated by the deep insights gained from reproducing recent emission spectroscopy experiments of phenylacetylene. The study reveals the strong resonance coupling between fundamental and two-quanta combination modes in phenylacetylene, and provides indications of coupling with higher-order, three-quanta combination bands. This research lays the groundwork for the development of advanced computational methods for larger astronomical systems.
Review
Chemistry, Physical
Vincenzo Barone, Cristina Puzzarini
Summary: This review focuses on the current status and perspectives of predicting the spectral signatures of medium-sized molecules in the gas phase, with a special emphasis on rotational and vibrational spectroscopies of molecular bricks of life. It highlights the challenges posed by the scaling of quantum-chemical models with molecular size and large-amplitude internal motions.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY
(2023)
Review
Chemistry, Analytical
Arya Suresh Babu, Anjali Tomar, Shweta Sharma
Summary: This study explores the existing trends in examining the sequence of ink strokes using vibrational spectroscopic techniques (infrared and Raman spectroscopy) and proposes future research directions in this field. The findings suggest that factors like paper type and time gap between strokes do not affect the determination of stroke sequence. The use of multiple analytical techniques in combination with vibrational spectroscopic techniques can provide reliable results.
CRITICAL REVIEWS IN ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Analytical
Sophia Mayr, Julia Schmelzer, Christian G. Kirchler, Cornelia K. Pezzei, Krzysztof B. Bec, Justyna Grabska, Christian W. Huck
Summary: This study explored the content of caffeine and L-theanine in black tea samples using NIR spectroscopy, comparing the performance of benchtop and handheld NIR spectrometers. The results showed that benchtop spectrometer performed better for milled samples, while handheld spectrometers had limited applicability for L-theanine content determination.
Article
Plant Sciences
Sophia Mayr, Simon Strasser, Christian G. Kirchler, Florian Meischl, Stefan Stuppner, Krzysztof B. Bec, Justyna Grabska, Sonja Sturm, Hermann Stuppner, Michael A. Popp, Gunther K. Bonn, Christian W. Huck
Summary: Near-infrared spectroscopy was used to analyze the content of silymarin and individual flavonolignans in milk thistle seeds. The benchtop device NIRFlex N-500 showed the best performance, while quantum chemical simulation of spectra helped to understand the impact of chemical and physical properties on analysis. Miniaturized near-infrared spectroscopy proved to be capable of rapid and nondestructive quantification of silymarin and flavonolignans in whole milk thistle seeds.
Article
Chemistry, Analytical
Lan-Ping Guo, Jian Yang, Li Zhou, Sheng Wang, Chuan-Zhi Kang, Christian W. Huck
Summary: The research focused on simultaneous quantification of 14 compounds in Achillea millefolium using NIR spectroscopy. Regression models were created using PLSR for single-compound and multicomponent analysis, which were calibrated with GC-MS. Results showed significant correlations among most of the compounds, with the first three PCs explaining over 78% of total variance.
JOURNAL OF ANALYTICAL METHODS IN CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Christoph Kappacher, Benedikt Truebenbacher, Klemens Losso, Matthias Rainer, Guenther K. Bonn, Christian W. Huck
Summary: This study investigated the classification and quality monitoring of different types of truffles using different near-infrared devices. The results showed that these devices can differentiate between different types of truffles and provide quality assurance and prediction. This is an accurate, fast, non-destructive, and reliable method for consumers.
Article
Biochemistry & Molecular Biology
Krzysztof B. Bec, Justyna Grabska, Christian W. Huck, Sylwester Mazurek, Miroslaw A. Czarnecki
Summary: The crystalline menadione (vitamin K-3) was analyzed using mid-infrared (MIR) and near-infrared (NIR) spectra, along with quantum chemical calculations. The relationship between the chemical structure of menadione and the origin of overtones and combination bands was elucidated, highlighting their importance in shaping the MIR spectrum. Evidently, these bands play a key role in interpretation of the C-H stretching region of the MIR spectrum.
Article
Spectroscopy
A. Brunner, V. M. Schmidt, B. Zelger, C. Woess, R. Arora, P. Zelger, C. W. Huck, J. Pallua
Summary: This study utilized hyperspectral imaging (HSI) to quantify inflammatory cells in tissue specimens of forensic patients with myocarditis. The results showed that HSI had comparable accuracy and reliability in assessing the quantity and spatial distribution of positive cells compared to visual assessment (VA) and conventional digital image analysis (DIA).
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Review
Food Science & Technology
Krzysztof B. Bec, Justyna Grabska, Christian W. Huck
Summary: The ongoing miniaturization of NIR spectrometers provides significant benefits in the field of food analysis. Various factors affect the performance of these devices in different analytical scenarios. Systematic evaluation studies are being conducted to assess the accuracy and reliability of miniaturized spectrometers based on different technologies. Advanced calibration methods and quantum-mechanical simulation improve the performance and information gathered from NIR spectra. A data-fusion framework enables intelligent design of future NIR analyses using miniaturized instruments in the complex matrix of food samples.
Article
Chemistry, Analytical
Matthias Harder, Rania Bakry, Felix Lackner, Paul Mayer, Christoph Kappacher, Christoph Griesser, Sandro Neuner, Christian W. Huck, Guenther K. Bonn, Matthias Rainer
Summary: In this study, a new crosslinker, 3,3'-(hexane-1,6-diyl)bis(1-vinylimidazolium) bromide [C-6-bis-VIM] [Br], was synthesized and used to prepare vinylimidazole polymers for solid-phase extraction (SPE). The results showed that the [C-6-bis-VIM] [Br]-crosslinked polymers exhibited significantly higher extraction recoveries for most analytes compared to other crosslinkers. The [C-6-bis-VIM] [Br] crosslinked polymer was also found to be reusable and can achieve maximum recoveries ranging from 84.1-92.5%.
Article
Biology
Verena Maria Schmidt, Philipp Zelger, Claudia Woess, Christian Wolfgang Huck, Rohit Arora, Etienne Bechtel, Andreas Stahl, Andrea Brunner, Bettina Zelger, Michael Schirmer, Walter Rabl, Johannes Dominikus Pallua
Summary: This study demonstrates that using a handheld NIR spectrometer can non-destructively and rapidly estimate the post-mortem interval of human skeletal remains with high accuracy, thus expanding the methods and techniques in forensic analysis.
Article
Chemistry, Analytical
Tobias Schlappack, Nina Weidacher, Christian W. Huck, Guenther K. Bonn, Matthias Rainer
Summary: Pyrrolizidine alkaloids, toxic contaminants in various foods, are difficult to analyze and extract. In this study, modified halloysite nanotubes were successfully used for solid phase extraction of pyrrolizidine alkaloids, showing promising results and high recoveries.
Review
Food Science & Technology
Justyna Grabska, Krzysztof B. Bec, Nami Ueno, Christian W. Huck
Summary: Spectroscopic methods, specifically in the near-infrared (NIR) and visible (Vis) regions, have shown great potential in assessing and optimizing the quality parameters of apples. These methods can evaluate external and internal characteristics, detect defects, measure nutrient content, and assess authenticity and origin. The use of optical sensors and portable instruments can enhance apple crop quality, improve production efficiency, and meet consumer demands.
Article
Spectroscopy
Miros law Antoni Czarnecki, Krzysztof B. Bec, Justyna Grabska, Christian W. Huck, Sylwester Mazurek, Kazimierz Orzechowski
Summary: This work provides new insight into the state of water in a series of aliphatic ketones. Our results reveal that the conformational flexibility of aliphatic chains in linear ketones is the main reason for poor solubility of water, while the higher solubility of water in cyclic ketones allows for the formation of water clusters.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Analytical
Tobias Schlappack, Christoph Kappacher, Michela Demetz, Thomas Jakschitz, Guenther K. Bonn, Christian W. W. Huck, Matthias Rainer
Summary: Over the years, e-liquids have gained popularity due to a wide range of flavors and nicotine strengths. However, recent studies have found that the addition of sweeteners, such as sucralose, to e-liquids may lead to the formation of highly toxic chlorinated compounds. The legal situation regarding e-liquids lacks clear restrictions, making the establishment of fast and reliable methods for detecting sucralose crucial. This study screened 100 commercially available e-liquids for sucralose using ambient mass spectrometry and near-infrared spectroscopy, and found that both methods are suitable for quantifying sucralose in e-liquids, providing important contributions to consumer protection and labeling clarity.
ANALYTICAL METHODS
(2023)
Article
Biochemistry & Molecular Biology
Vanessa Moll, Krzysztof B. Bec, Justyna Grabska, Christian W. Huck
Summary: This study investigated the interaction of water with different polymers using near-infrared spectroscopy. The results showed that changes in the near-infrared spectrum of water were observed even in the case of interaction with highly hydrophobic polymers. The spectral patterns of water in the presence of different polymers were found to be dissimilar between the two major water bands in the near-infrared spectrum.
Article
Food Science & Technology
Daniela Eisenstecken, Jan Stanstrup, Peter Robatscher, Christian W. Huck, Michael Oberhuber
Summary: By studying the fatty acid composition of milk from six European areas and the changes during cheese production, the geographical areas were differentiated based on important fatty acid classes such as odd- and branched-chain fatty acids. The fatty acid profile remained constant during cheese production, while aroma compounds were identified as biomarkers for the ripening methods used (foil and smear ripening).
INTERNATIONAL JOURNAL OF DAIRY TECHNOLOGY
(2021)
