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1,041 results for “Spectroscopy”
DFT Calculated xyz and log Files in Support of "Reaction Mechanism of Pd-catalyzed "CO-free" Carbonylation Reaction Uncovered by In situ Spectroscopy: The Formyl Mechanism"
<p>Theoretically calculated xyz and log files for hydrogen, carbon monoxide, carbon dioxide, methane, methanol, methyl formate, butene, methyl pentanoate and multiple Pd-dtbpx complexes (dtbpx = 1,2-Bis(di-<em>tert</em>-butylphosphino)xylene) which catalyze the addition of HCOOMe/CO onto butene to form methyl pentanoate.</p> <p>All quantum chemical simulations were performed using the Gaussian16 software. The ground state equilibrium structures and electronic properties were obtained at the density functional (DFT) level of theory utilizing the B3LYP XC functional.The def2-SVP basis set as well as the respective core potentials were applied for all atoms. A subsequent vibrational analysis was carried out for each optimized ground state structure to verify that a minimum on the potential energy (hyper‑)surface (PES) was obtained. All calculations were performed including D3 dispersion correction with Becke-Johnson damping.</p> <p>An analogous computational setup was applied for the optimization of transition states (TSs), while an initial guess in the vicinity of the saddle point was at first obtained via the Nudged Elastic Band (NEB) method as implemented in pysisyphus with xtb.<sup> </sup>Thereafter, the TSs were obtained in Gaussian16 via the Berny algorithm, followed by a vibrational analysis to verify that a first-order saddle point on the PES was obtained.</p>
Open Data for Role of Inter-Cluster and Inter-Ligand Dynamics of [Ag25(DMBT)18]– Nanoclusters by Multinuclear Magnetic Resonance Spectroscopy.
<p>Open Data for publication "Role of Inter-Cluster and Inter-Ligand Dynamics of [Ag<sub>25</sub>(DMBT)<sub>18</sub>]<sup>–</sup> Nanoclusters by Multinuclear Magnetic Resonance Spectroscopy" published in The Journal of Physical Chemistry.</p>
Data for "Nanosecond Protein Dynamics in a Red/Green Cyanobacteriochrome Revealed by Transient IR Spectroscopy "
<p>Raw data behind manuscript figures.</p>
Data from: Pushing Raman spectroscopy over the edge: purported signatures of organic molecules in fossil animals are instrumental artefacts
<p>Widespread preservation of fossilized biomolecules in many fossil animals has recently been reported in six studies, based on Raman microspectroscopy. Here, we show that the putative Raman signatures of organic compounds in these fossils are actually instrumental artefacts resulting from intense background luminescence. Raman spectroscopy is based on the detection of photons scattered inelastically by matter upon its interaction with a laser beam. For many natural materials, this interaction also generates a luminescence signal that is often orders of magnitude more intense than the light produced by Raman scattering. Such luminescence, coupled with the transmission properties of the spectrometer, induced quasi-periodic ripples in the measured spectra that have been incorrectly interpreted as Raman signatures of organic molecules. Although several analytical strategies have been developed to overcome this common issue, Raman microspectroscopy as used in the studies questioned here cannot be used to identify fossil biomolecules.</p>
Photoinduced metallization of the ZnO surface monitored with time- and angle-resolved photoelectron spectroscopy
<p>Pump-probe angle-resolved photoemission spectroscopy data of ZnO(10-10) measured using a hemispheric energy analyzer and ultrashort laser pulses from a table-top laser source. Different probe photon energies are used, as indicated in the file names. The pump photon energy for both data sets is 3.43 eV, with a laser fluence of 27 microJ/cm<sup>2</sup>.</p>
Spectral data used in the paper "Intense Zonal Wind in the Martian Mesosphere During the 2018 Planet-Encircling Dust Event Observed by Ground-based IR Heterodyne Spectroscopy"
<p>This data contains the spectral data used in the paper "Intense Zonal Wind in the Martian Mesosphere During the 2018 Planet-Encircling Dust Event Observed by Ground-based IR Heterodyne Spectroscopy". </p> <p>"MILAHI_2018PEDE_Spectral_Data" is the spectral data and you can find the detailed information of the data in "README".</p> <p> </p> <p> </p>
Supplementary Data for Remote soil moisture measurement from drone-borne reflectance spectroscopy: Applications to hydroperiod measurement in desert playas
<p>This supporting dataset includes:</p> <p>• Ground-based reflectance measurements for the two plume-crossing transects (AHT3 and AHT4). Data show reflectance by wavelength at each scan position.</p> <p>• Reduced data records (RDR) showing GPS position data for the drone and the associated reflectance measurement, by wavelength, averaged over 1 second intervals for the three mapping sorties, AHS4, 5, and 7.</p> <p>• The sample datasheet showing ground-based and lab-base measurements of the sampling transects.</p>
Data for the article "Ultrafast spin-currents and charge conversion at 3d-5d interfaces probed by time-domain terahertz spectroscopy"
<p>Data for the article "Ultrafast spin-currents and charge conversion at 3d-5d interfaces probed by time-domain terahertz spectroscopy" (<a href="https://aip.scitation.org/doi/10.1063/5.0022369">Ultrafast spin-currents and charge conversion at 3d-5d interfaces probed by time-domain terahertz spectroscopy: Applied Physics Reviews: Vol 7, No 4 (scitation.org)</a> and <a href="https://arxiv.org/abs/2012.06900">[2012.06900] Ultrafast spin-currents and charge conversion at 3d-5d interfaces probed by time-domain terahertz spectroscopy (arxiv.org)</a> )</p>
Data from Understanding X-ray spectroscopy of carbonaceous materials by combining experiments, density functional theory and machine learning. Parts I and II.
<p>Understanding X-ray spectroscopy of carbonaceous materials by combining experiments, density functional theory, and machine learning; Parts I and II.</p> <p>This data-set is published in Refs. [1-2] and it is now made openly accessible. The data-set consists of computational X-ray spectroscopy fingerprints of plain and functionalized amorphous carbon. This data can be used in interpretation of experimental spectroscopy data (XAS and XPS). The spectra are averages of certain atomic environments, that are described in the publications. Standard deviation is included in the third column. Please, feel free to use the data-set, and if you do so, remember to cite Refs. [1-2] and this source. If there are any questions, please contact the corresponding author. </p> <p> </p> <p>[1] A. Aarva, V. L. Deringer, S. Sainio, T. Laurila, andM. A. Caro, “Understanding X-ray spectroscopy of carbonaceous materials by combining experiments, density functional theory, and machine learning. Part I: Fingerprint spectra,” Chem. Mater. 31, 9243–9255 (2019).</p> <p>[2] A. Aarva, V. L. Deringer, S. Sainio, T. Laurila, andM. A. Caro, “Understanding X-ray spectroscopy of carbonaceous materials by combining experiments, density functional theory, and machine learning. Part II: Quantitative fitting of spectra,” Chem. Mater. 31, 9256–9267(2019).</p> <p> </p> <p>Funding and resources for the work are acknowledged as follows:</p> <p>Funding from the Academy of Finland (project no.285526) and the computational resources provided for this project by CSC – IT Center for Science are gratefully acknowledged. M. A. C. acknowledges personal funding from the Academy of Finland under project no. 310574.V. L. D. acknowledges a Leverhulme Early Career Fellowship and support from the Isaac Newton Trust. M. A. C.and V. L. D. are grateful for travelling support from the HPC-Europa3 program under the auspices of the European Union’s Horizon 2020 framework (grant agreement no. 730897). Use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under contract no. DE-AC02-76SF00515. S. S. acknowledges personal funding from Instrumentarium Science Foundation and the Walter Ahlström Foundation.</p> <p> </p>
Magellan/M2FS Spectroscopy of Tucana 2 and Grus 1
<p>supplementary data products, including all sky-subtracted spectra from individual targets, as well as random draws from posterior PDFs for model parameters (see enclosed README file)</p>
Data and Scripts for "Bridging the gap to mesoscale radiation materials science with transient grating spectroscopy"
<p>This release contains all the files required to reproduce the data, figures, and tables in this paper's initial submission as a manuscript. All input files, output files, LAMMPS scripts and atomic configurations, MATLAB data processing scripts, raw plot databases, and plotting scripts can be found here.</p>
Globular Cluster Abundances from High-Resolution, Integrated-Light Spectroscopy. II. Expanding the Metallicity Range for Old Clusters and Updated Analysis Techniques
<p>Data from:</p> <p> Globular Cluster Abundances from High-Resolution, Integrated-Light Spectroscopy.<br> II. Expanding the Metallicity Range for Old Clusters and Updated Analysis Techniques (Astrophysical Journal)</p> <p> J. E. Colucci, R. A. Bernstein, A. McWilliam, Observatories of the Carnegie Institution for Science</p> <p>This repository contains reduced globular cluster integrated light echelle spectra in IRAF readable format. <br> NOTE: Spectra are *not* flux calibrated or doppler corrected. Sky/Background emission and absorption lines <br> are present. See reference paper for data reduction details.</p> <p>For each globular cluster:<br> <br> 1. *Approximately* normalized spectra are found in files ending with "ils_normalized.fits." The echelle<br> blaze function normalization was performed with an order by order fit to spectra of a reference G-type star.</p> <p> 2. Unnormalized spectra are found in files ending with "ils.fits." These spectra are not flux calibrated so do not<br> use the count values in each order for science purposes. </p> <p><br> Spectra for the globular clusters NGC 104, NGC 362, NGC 2808, NGC 6093, NGC 6397, NGC 6752 were <br> taken with the DuPont telescope. A reference star spectrum associated with the DuPont data is included : hr914_std.fits</p> <p>Spectra for the globular clusters NGC 6388, NGC 6440, NGC 6441, NGC 6528, NGC 6553 were taken with the <br> MIKE spectrograph on Magellan Clay. A reference star spectrum associated with this data is included: ltt9239_std.fits</p> <p>Spectra for the globular cluster Fornax 3 was taken with the MIKE spectrograph on Magellan Clay on a different run. <br> A reference star spectrum associated with this data is included: hd033771_std.fits</p> <p>This research was supported by an NSF Astronomy and Astrophysics Postdoctoral Fellowship under award AST-1302710.</p>
Research data supporting "Raman spectroscopy reveals new insights into the zonal organization of native and tissue-engineered articular cartilage"
<p>This file contains the raw research data supporting the publication above.</p>
Combining X-ray Diffraction and X-ray Absorption Spectroscopy to Unveil Zn Local Environment in Zn-Doped ZrO2 Catalysts
<p>K-space EXAFS spectra; additional PXRD results; EXAFS fitting for reference t-ZrO2; fwhm analysis of first derivative of the Zr K-edge XANES main edge; EXAFS fitting for reference h-ZnO; test Zr K-edge EXAFS fitting of ZrZn-5 using a c-ZrO2 model; additional details on input structures employed in Zn K-edge EXAFS fitting; additional details on cluster size evaluation; additional details on <i>in situ</i> XAS data during activation in H2 and related EXAFS analysis using the Einstein model; <i>in situ</i> XAS data under reaction conditions (CO2/H2, 300 °C, 15 bar) </p>
Elucidating the reaction mechanism of SO2 with Cu-CHA catalysts for NH3-SCR by X-ray absorption spectroscopy
<p>Dataset related to the article with the same title and authors:</p><p>https://pubs.rsc.org/en/content/articlelanding/2023/SC/D3SC03924B#fn1</p><p>dat files corresponding to the spectra reported in the article. See the article for the description of the procedures and of high and load loading catalysts</p><p> </p><p> </p>
Raman Spectroscopy of the Ilmentite – Geikielite Solid Solution
<p>This dataset includes the Raman spectra and associated compositional metadata of nine ilmenite - geikielite mineral samples acquired on a Bruker BRAVO spectrometer.</p>
Data and Scripts for Publication: Information Bottleneck in Peptide Conformation Determination by X-ray Absorption Spectroscopy
<p>Data and scripts for the publication titled Information Bottleneck in Peptide Conformation Determination by X-ray Absorption Spectroscopy.</p> <p>Article available at <a href="https://doi.org/10.1088/2399-6528/ad1f73">10.1088/2399-6528/ad1f73</a></p>
Data from: Charcoal analysis for temperature reconstruction with infrared spectroscopy
<p>The duration and maximum combustion temperature of vegetation fires are important fire properties with implications for ecology, hydrology, hazard potential, and many other processes. Directly measuring maximum combustion temperature during vegetation fires is difficult. However, chemical properties of charcoal formed as a by-product of fire reflect key chemical transformations associated with temperatures. Therefore, they could be used indirectly to determine the maximum combustion temperature of vegetation fires. To evaluate the reliability of charcoal chemistry as an indicator of maximum combustion temperature, we studied the chemical properties of charcoal formed through two laboratory methods at measured temperatures. Using a muffle furnace, we generated charcoal from the woody material of ten different tree and shrub species at seven distinct peak temperatures (from 200 °C to 800 °C in 100 °C increments). Additionally, we simulated more natural combustion conditions by burning woody material and leaves of four tree species in a combustion facility instrumented with thermocouples, including thermocouples inside and outside of tree branches. Charcoal samples generated in these controlled settings were analyzed using Fourier Transform Infrared (FTIR) spectroscopy to characterize their chemical properties. The Modern Analogue Technique (MAT) was employed on FTIR spectra of muffle furnace charcoal to assess the accuracy of inferring maximum pyrolysis temperature. The MAT modeltemperature matching accuracy improved from 46% for all analogues to 81% when including ±100 ℃. Furthermore, we used MAT to compare charcoal created in the combustion facility with muffle furnace charcoal. Our findings indicate that the spectra of charcoals generated in a combustion facility can be accurately matched with muffle furnace-created charcoals of similar temperatures using MAT, and the accuracy improved when comparing the maximum pyrolysis temperature from muffle furnace charcoal with the maximum inner temperature of the combustion facility charcoal. This suggests that charcoal produced in a muffle furnace may be representative of the inner maximum temperatures for vegetation fire-produced charcoals. FTIR spectroscopy is a promising tool for determining maximum fire temperature from charcoals of vegetation and prescribed fires and may have implications for fossil charcoal from palaeoecological records. </p>
Data from: Quantifying a light-induced energetic change in bacteriorhodopsin by force spectroscopy
<p>Ligand-induced conformational changes are critical to the function of many membrane proteins and arise from numerous intramolecular interactions. In the photocycle of the model membrane protein bacteriorhodopsin (bR), absorption of a photon by retinal triggers a conformational cascade that results in pumping a proton across the cell membrane. While decades of spectroscopy and structural studies have probed this photocycle in intricate detail, changes in intramolecular energetics that underlie protein motions have remained elusive to experimental quantification. Here, we measured these energetics on the millisecond time scale using atomic-force-microscopy–based single-molecule force spectroscopy. Precisely timed light pulses triggered the bR photocycle while we measured the equilibrium unfolding and refolding of the terminal 8-amino-acid region of bR's G-helix. These dynamics changed when the EF-helix pair moved ~9 Å away from this end of the G helix during the "open" portion of bR's photocycle. In ~60% of the data, we observed abrupt light-induced destabilization of 3.4 ± 0.3 kcal/mol, lasting 38 ± 3 ms. The kinetics and pH-dependence of this destabilization were consistent with prior measurements of bR's open phase. The frequency of light-induced destabilization increased with the duration of illumination and was dramatically reduced in the triple mutant (D96G/F171C/F219L) thought to trap bR in its open phase. In the other ~40% of the data, photoexcitation unexpectedly stabilized a longer-lived putative misfolded state. Through this work, we establish a general single-molecule force spectroscopy approach for measuring ligand-induced energetics and lifetimes in membrane proteins.</p>
Dataset of "Optical Signatures of Thermal Damage on ex-vivo Brain, Lung and Heart Tissues using Time-Domain Diffuse Optical Spectroscopy"
<p>Dataset for the article entitled "Optical Signatures of Thermal Damage on ex-vivo Brain, Lung and Heart Tissues using Time-Domain Diffuse Optical Spectroscopy" </p> <p> </p> <p>Abstract:</p> <p> </p> <p>Thermal Therapies treat tumors by means of heat, greatly reducing pain, post-operation complications, and cost as compared to traditional methods. Yet, effective tools to avoid under- or over-treatment are mostly needed, to guide surgeons in laparoscopic interventions.<br>In this work, we investigated the temperature-dependent optical signatures of ex-vivo calf brain, lung, and heart tissues, based on the reduced scattering and absorption coefficients in the near-infrared spectral range (657 to 1107 nm). These spectra were measured by time domain diffuse optics, applying a step-like spatially homogeneous thermal treatment at 43 °C, 60 °C, and 80 °C.<br>We found three main increases in scattering spectra, possibly due to the denaturation of collagen, myosin, and proteins secondary structure.<br>After 75 °C, we found the rise of two new peaks at 770 and 830 nm in the absorption spectra due to the formation of a new chromophore, possibly related to hemoglobin or myoglobin.<br>This research marks a significant step forward in controlling thermal therapies with diffuse optical techniques by identifying several key markers of thermal damage. This could enhance the ability to monitor and adjust treatment in real-time, promising improved outcomes in tumor therapy.</p> <p> </p> <p> </p> <p>Authors:</p> <p>ALESSANDRO BOSSI , LEONARDO BIANCHI , PAOLA SACCOMANDI , AND ANTONIO PIFFERI<br>Politecnico di Milano</p> <p> </p> <p> </p> <p><a href="https://opg.optica.org/boe/fulltext.cfm?uri=boe-15-4-2481&id=548108" target="_blank" rel="noopener">Link to the article</a></p>
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.