Article
Chemistry, Analytical
Clement Grand, Camille Scotte, Herve Rigneault
Summary: This study successfully applies compressive Raman imaging technology in the field of pharmacy. By incorporating a digital micromirror device and a single-pixel detector, fast chemometric analysis and microscopic imaging are achieved. The results demonstrate the potential of this technology for fast pharmaceutical tablet quality control imaging.
ANALYTICAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Ole N. Jensen, Michael Beyer, Morten K. Sorensen, Maria Kreimeyer, Niels Chr Nielsen
Summary: Low-field NMR technology provides higher precision for measuring ammonium nitrogen and total nitrogen in animal slurry, but slightly lower precision for total phosphorus measurement. This technique can be adapted for analysis at farms, in slurry tankers/transporters, in biogas digesters, or in laboratories.
Article
Nanoscience & Nanotechnology
Eric Chapman, Saif Ullah, Hao Wang, Liang Feng, Kunyu Wang, Hong-Cai Zhou, Jing Li, Timo Thonhauser, Kui Tan
Summary: This study demonstrates a novel strategy to increase the gas adsorption selectivity of metal organic framework materials by coadsorbing NH3 molecules and shows that strongly coadsorbed species might not always undermine the performance in adsorbing or separating weakly bound target molecules in nanoporous materials.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Applied
Min Huang, Yuling Song, Nan Lv, Chengzhi Liu, Gerui Ren, Qing Shen, Binju Wang, Zexing Cao, Hujun Xie
Summary: The interaction mechanism between zein and lysozyme was investigated in this study. The results showed that zein-lysozyme complex nanoparticles were stable at a ratio of 2:1 and pH 4.0, with electrostatic and hydrophobic interactions being the main driving forces. Hydrogen bonding also played a role, but not as significant. The molecular dynamics simulations revealed that lysozyme preferred to bind to the protruding area of zein, and certain residues in both zein and lysozyme contributed significantly to the binding. These findings provide scientific guidance for the potential application of zein-lysozyme nanoparticles in the food industry as delivery systems or emulsion stabilizers.
FOOD HYDROCOLLOIDS
(2022)
Review
Biochemistry & Molecular Biology
Hikari Kitadai, Meng Yuan, Yongqiang Ma, Xi Ling
Summary: This review paper summarizes the recent progress of using graphene as a sensing platform for environmental applications, focusing on the electrical and optical sensing devices developed based on graphene and its derivatives. The role of graphene in these devices, sensing mechanisms, advantages and disadvantages of specific devices are discussed, as well as approaches to improve sensitivity and selectivity.
Article
Environmental Sciences
Shutao Zhao, Yahui Zhang, Zhengjun Qiu, Yong He, Yuzhong Zhang
Summary: This study compares the application of terahertz and near-infrared spectroscopy for the quantification of microplastics in soil and develops a fast, accurate, and generalizable method. The proposed terahertz method demonstrates higher accuracy and generalizability to detect microplastics in soil.
SCIENCE OF THE TOTAL ENVIRONMENT
(2022)
Article
Multidisciplinary Sciences
Rosario Javier-Astete, Jessenia Melo, Jorge Jimenez-Davalos, Gaston Zolla
Summary: This study validated a model for the classification of wood species and a universal model for the rapid determination of cellulose, hemicellulose, and lignin using FTIR spectroscopy coupled with chemometrics. The results showed that the full spectra can be used to differentiate different species and identify infrared peaks associated with cellulose, hemicellulose, and lignin. In addition, the full spectra helped build a three species universal model for quantifying the principal wood chemical components. Therefore, the study demonstrated that FTIR-ATR, together with chemometrics, is a reliable method for discriminating wood species and determining wood chemical composition.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Applied
Jonas Simon, Otgontuul Tsetsgee, Nohman Arshad Iqbal, Janak Sapkota, Matti Ristolainen, Thomas Rosenau, Antje Potthast
Summary: The properties of dialdehyde celluloses are highly dependent on the aldehyde content, and the current methods for determining the aldehyde content lack simplicity and speed. This study proposes a new approach using near-infrared and Fourier-transform infrared spectroscopy, combined with partial least squares regression, to quickly and reliably predict the aldehyde content of dialdehyde celluloses.
CARBOHYDRATE POLYMERS
(2022)
Article
Chemistry, Analytical
Peter B. Skou, Ensie Hosseini, Jahan B. Ghasemi, Age K. Smilde, Carl Emil Eskildsen
Summary: This paper presents an improved algorithm for selectivity and analyte predictions, which utilizes known interfering signals in a direct manner and benefits from a latent variable approach. The modified algorithm is a combination of ordinary least squares regression and partial least squares regression, providing great utility when knowledge of some interfering species is available.
ANALYTICA CHIMICA ACTA
(2021)
Article
Psychology, Biological
Wim De Neys
Summary: The 34 commentaries on the target article cover a wide range of interesting issues. My reply focuses on five major themes that stood out: comments on the generalizability of the empirical findings, connections to other models, necessary expansions, the usefulness of dual-process models, and more specific points. This allows me to address misconceptions and identify avenues for further progress.
BEHAVIORAL AND BRAIN SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
Wei Peng, Shengheng Yan, Xuan Zhang, Langxing Liao, Jinyan Zhang, Sason Shaik, Binju Wang
Summary: Nature has employed intrinsic electric fields (IEFs) in electrostatic catalysis of enzymes, but how do IEFs target their functions in enzymes involving multiple reaction steps? In this study, molecular dynamics and quantum-mechanical/molecular-mechanical (QM/MM) simulations on tyrosine hydroxylase (TyrH) were performed to decipher the impact of IEFs on the catalytic cycle. The results show that IEFs in TyrH are optimized to promote the O-O bond heterolysis that generates the active species of the enzyme, Cpd I, but slow down the subsequent aromatic hydroxylation.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Biochemical Research Methods
Rimante Bandzeviciute, Gerald Steiner, Katja Liedel, Jonas Golde, Edmund Koch, Thilo Welsch, Christoph Kahlert, Daniel E. Stange, Marius Distler, Jurgen Weitz, Justinas Ceponkus, Valdas Sablinskas, Christian Teske
Summary: This study demonstrates the application of fiber-based attenuated total reflection infrared (ATR IR) spectroscopy for label-free discrimination of normal pancreatic, tumorous, and pancreatitis tissue. A classification model was established for differentiating between the distinct tissue classes using unprocessed freshly resected tissue samples of 58 patients. The method was further translated into intraoperative application, obtaining fiber optic ATR IR spectra directly in the operating room from freshly resected pancreatic tissue.
JOURNAL OF BIOMEDICAL OPTICS
(2023)
Article
Food Science & Technology
Yasmin Lima Brasil, J. P. Cruz-Tirado, Douglas Fernandes Barbin
Summary: This study demonstrated that Egg Quality Index (EQI) is the best way to express the freshness of quail eggs, and portable NIR spectrometer shows potential for monitoring quail eggs freshness with good predictive capacity.
Article
Biochemistry & Molecular Biology
Luca Bertini, Valeria Libera, Francesca Ripanti, Francesca Natali, Marco Paolantoni, Andrea Orecchini, Alessandro Nucara, Caterina Petrillo, Lucia Comez, Alessandro Paciaroni
Summary: Telomeric G-quadruplexes (G4s) exhibit structural polymorphism and the dynamics of G4s are affected by conformation and complexation. In this study, the dynamics of Tel22 in different conformations and complexed with BRACO19 ligand were investigated. The results showed that hydration water played a role in mediating the effect of polymorphism and complexation on the fast dynamics of G4s.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Optics
Dmitry G. Revin, Stephen J. Matcher
Summary: We present a continuous wave quantum cascade laser operating in an external cavity in the Littrow configuration. The laser demonstrates efficient spectral scanning, high output power, and narrow linewidth. Spectral measurements show its capability to rapidly obtain absorption features of substances.
Article
Chemistry, Physical
A. Shalit, S. J. Mousavi, P. Hamm
Summary: Hybrid 2D Raman-terahertz spectroscopy was utilized to investigate the interactions between two solvents in a binary CHBr3-MeOH mixture, revealing a coupling to a new set of low-frequency modes formed due to hydrogen bond interactions between the solvents.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Gokcen Tek, Peter Hamm
Summary: Resonant and off-resonant mid-infrared pump-probe spectroscopy were used to study the vibrational dynamics of CO adsorbed to different thicknesses of Pt layers. The mechanism of CO desorption was found to be thermal, with desorption yield depending on the fluence of absorbed light rather than its wavelength. Thin Pt layers facilitated CO desorption by concentrating absorbed energy in a small volume.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Multidisciplinary Sciences
Elina Multamaki, Rahul Nanekar, Dmitry Morozov, Topias Lievonen, David Golonka, Weixiao Yuan Wahlgren, Brigitte Stucki-Buchli, Jari Rossi, Vesa P. Hytonen, Sebastian Westenhoff, Janne A. Ihalainen, Andreas Moeglich, Heikki Takala
Summary: This study compares the interactions and output activities of bacterial phytochromes from Deinococcus radiodurans (DrBphP) and Agrobacterium fabrum (Agp1), revealing that DrBphP acts as a light-sensitive phosphatase. This discovery suggests the potential use of light-controllable histidine kinases and phosphatases for optogenetics, as the two bacteriophytochromes exhibit contrasting output activities despite their high sequence homology.
NATURE COMMUNICATIONS
(2021)
Article
Biochemistry & Molecular Biology
Philipp J. Heckmeier, Jeannette Ruf, David Buhrke, Brankica G. Jankovic, Peter Hamm
Summary: The protein MCL-1 is essential in regulating apoptosis in various cancers by binding to BIM according to an induced fit mechanism, leading to a cascade of structural rearrangements across a wide range of time scales.
JOURNAL OF MOLECULAR BIOLOGY
(2022)
Review
Chemistry, Multidisciplinary
Olga Bozovic, Brankica Jankovic, Peter Hamm
Summary: Controlling protein activity with azobenzene photoswitches is a powerful tool to manipulate biological function, allowing changes in binding affinities, control of allostery, and initiation of out-of-equilibrium processes. By combining the potency of azobenzene photoswitching with transient spectroscopic techniques, researchers can reveal the order of events and experimentally observe biomolecular interactions in real time, providing insights into the dynamic nature of proteins.
NATURE REVIEWS CHEMISTRY
(2022)
Article
Chemistry, Physical
Seyyed Jabbar Mousavi, Arian Berger, Peter Hamm, Andrey Shalit
Summary: In this study, two-dimensional Raman-THz spectroscopy was used to investigate the crystalline structure of bromoform. The results showed that the cross peaks in the crystalline sample were sharper and could be assigned to specific vibrational modes. The frequency positions of these cross peaks corresponded to the intramolecular bending modes in the Raman dimension and the lattice modes in the THz dimension. This work expands the applicability of this spectroscopic technique to solid samples and provides new experimental evidence for the coupling between intra- and intermolecular vibrational modes.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Kai Toepfer, Andrea Pasti, Anuradha Das, Seyedeh Maryam Salehi, Luis Itza Vazquez-Salazar, David Rohrbach, Thomas Feurer, Peter Hamm, Markus Meuwly
Summary: This study investigates the spectroscopy and structural dynamics of a deep eutectic mixture with varying water content using 2D IR and THz spectroscopy. Molecular dynamics simulations accurately describe the dependence of spectroscopic signatures on water content. The results demonstrate that the combination of structure-sensitive spectroscopies and molecular dynamics simulations provides molecular-level insights into the heterogeneity of such mixtures.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Multidisciplinary Sciences
David Buhrke, Norbert Michael, Peter Hamm
Summary: Phytochromes are commonly found photoreceptor proteins that undergo secondary structure refolding in response to chromophoric group photoisomerization. Two-dimensional infrared absorption spectroscopy is used to study the photoreaction of bacterial phytochrome Agp1, showing that dipole coupling between the chromophore and the tongue region plays a role in stabilizing the protein in the light-activated state.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Physical
Beliz Sertcan, Seyyed Jabbar Mousavi, Marcella Iannuzzi, Peter Hamm
Summary: Theoretical calculations of low-frequency anharmonic couplings in the beta-phase of crystalline bromoform were conducted based on density functional theory quantum chemistry calculations. The dominant role of electrical anharmonicity in the 2D Raman-THz response of both crystalline and liquid bromoform was revealed. The difference in relative cross-peak intensities between intramolecular and intermolecular modes in bromoform can be explained by the C-3v symmetry of bromoform along with orientational averaging.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Philipp J. J. Heckmeier, Jeannette Ruf, Brankica G. G. Jankovic, Peter Hamm
Summary: The study investigates the interaction between the allosteric protein MCL-1 and its natural inhibitors PUMA, BIM, and NOXA. Photoswitchable versions of MCL-1/PUMA and MCL-1/NOXA were designed, and the protein response was studied using transient infrared spectroscopy. Partial alpha-helical unfolding was observed in all cases, with varying timescales, suggesting a BH3-only-specific structural resilience in MCL-1's binding pocket.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Brankica Jankovic, Olga Bozovic, Peter Hamm
NATURE COMMUNICATIONS
(2023)
Review
Chemistry, Multidisciplinary
Paul M. Donaldson, Greg M. Greetham, Chris T. Middleton, Bradley M. Luther, Martin T. Zanni, Peter Hamm, Amber T. Krummel
Summary: Ultrafast spectroscopy and imaging have become essential tools for scientists in various fields. The commercialization of advanced spectrometers, such as transient absorption spectrometers and vibrational sum frequency generation spectrometers, has made these measurements available to non-experts in ultrafast spectroscopy. The shift to new Yb-based lasers offers exciting new possibilities in the chemical and physical sciences, with higher efficiency and improved noise characteristics.
ACCOUNTS OF CHEMICAL RESEARCH
(2023)
Article
Chemistry, Physical
Jan Helbing, Peter Hamm
Summary: This article introduces several ways to electronically synchronize different types of amplified femtosecond laser systems using a single freely programmable electronics hardware. These methods allow for rapid probing of a wide range of timescales in a single transient absorption experiment without the need to move any delay stage. The approach is versatile and can synchronize different lasers, such as a Ti:Sa amplifier and a 100 kHz Yb-laser system. The time-resolution in the transient experiment ranges from 1 to 3 ps, depending on the method.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
David Buhrke, Yigal Lahav, Aditya Rao, Jeannette Ruf, Igor Schapiro, Peter Hamm
Summary: In this study, the researchers explored a cyanobacteriochrome called Slr1393-g3, which can switch between red-absorbing and green-absorbing forms. They used advanced IR spectroscopic methods to track the intermediates during the photocycle and discovered a new intermediate with distinct spectroscopic features. Additionally, they measured the vibrational couplings and structural disorder in these intermediate states using stationary and transient 2D IR experiments. Anharmonic QM/MM calculations were also performed to predict the spectra and suggest structural changes of the intermediates.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Seyedeh Maryam Salehi, Silvan Kaeser, Kai Toepfer, Polydefkis Diamantis, Rolf Pfister, Peter Hamm, Ursula Rothlisberger, Markus Meuwly
Summary: In this work, the structural dynamics and infrared spectroscopy of para-fluorophenol and phenol in the gas phase and in water were investigated using a combination of experiment and molecular dynamics simulations. The study found that the CF group of para-fluorophenol is highly hydrophobic, which is particularly relevant for applications in pharmaceutical chemistry.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
