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1,041 results for “Spectroscopy”
Transient Absorption Spectroscopy for "The Other Dimension - Tuning Hole Extraction via Nanorod Width"
<p>This is the transient absorption spectroscopy dataset for the publication "The Other Dimension - Tuning Hole Extraction via Nanorod Width". It contains the originally obtained data, chirp corrected 2D datasets, and the Gauss fittings of spectra obtained at delay times of 20 ps.</p>
Determining the photostability of avobenzone in sunscreen formulation models using ultrafast spectroscopy
<p>Avobenzone is an ultraviolet (UV) filter that is often included in sunscreen formulations despite its lack of photostability. Its inclusion is necessary due to few existing alternatives for photoprotection in the UVA region (320 – 400 nm). To better understand and predict the photostability of avobenzone, ultrafast transient electronic absorption spectroscopy (TEAS) has been used to study the effects of solvent (including emollients), concentration and skin surface temperature on its excited-state relaxation mechanism, following photoexcitation with UVA radiation (~350 nm). Subtle differences between the excited-state lifetimes were found between the systems, but the TEAS spectral features were qualitatively the same for all solution and temperature combinations. Alongside TEAS measurements, UV filter/emollient blends containing avobenzone were irradiated using simulated solar light and their degradation tracked using steady-state UV-visible spectroscopy. Sun protection factor (SPF) and UVA protection factor (UVA-PF) assessments were also carried out on representative oil phases (higher concentration blends), which could be used to formulate oil-in-water sunscreens. It was found that there was an apparent concentration dependence on the long-term photoprotective efficacy of these mixtures, which could be linked to the ultrafast photodynamics by the presence of a ground-state bleach offset. This combination of techniques show potential for correlating long-term behaviours (minutes to hours) of avobenzone with its ultrafast photophysics (femtoseconds to nanoseconds), bridging the gap between fundamental photophysics/photochemistry and commercial sunscreen design.</p>
Structural Dynamics of an Excited Donor-Acceptor Complex from Ultrafast Polarized Infrared Spectroscopy, Molecular Dynamics Simulations, and Quantum Chemical Calculations
<p>The files contains all the data that are shown in the figures of the article:</p> <p>Rumble, C.; Vauthey, E. Structural Dynamics of an Excited Donor-Acceptor Complex from Ultrafast Polarized Infrared Spectroscopy, Molecular Dynamics Simulations, and Quantum Chemical Calculations. Phys. Chem. Chem. Phys. 21 (2019). 10.1039/C9CP00795D</p>
Ion-Pair Dynamics upon Photoinduced Electron Transfer Monitored by Pump-Pump-Probe Spectroscopy
<p>The files contain all the data that are shown in the figures of the main text and of the supporting information of the article:</p> <p>Beckwith, J.; Lang, B.; Grilj, J.; Vauthey, E. Ion-Pair Dynamics upon Photoinduced Electron Transfer Monitored by Pump-Pump-Probe Spectroscopy. J. Phys. Chem. Lett. 10 (2019), 10.1021/acs.jpclett.9b01431</p>
Data and code for "Coral calcifying fluid aragonite saturation states derived from Raman spectroscopy"
<p>This file contains all the data and code for "Coral calcifying fluid aragonite saturation states derived from Raman spectroscopy" by DeCarlo et al. in Biogeosciences. Run the file, "run.R" in R to reproduce the analysis and create all the figures.</p> <p>Please see the published paper for methods and details: https://www.biogeosciences-discuss.net/bg-2017-194/</p>
NMR spectroscopy-based metabolomics of organotypic retinal explants
<p>The retina consumes massive amounts of energy, yet its metabolism and substrate exploitation remain poorly understood. Here, we used a murine explant model to manipulate retinal energy metabolism under entirely controlled conditions and utilized <sup>1</sup>H-NMR spectroscopy-based metabolomics, in situenzyme detection, and cell viability readouts to uncover the pathways of retinal energy production. Our experimental manipulations resulted in varying degrees of photoreceptor degeneration, while the inner retina and retinal pigment epithelium were essentially unaffected. This selective vulnerability of photoreceptors suggested very specific adaptations in their energy metabolism. Rod photoreceptors were found to rely strongly on oxidative phosphorylation, but only mildly on glycolysis. Conversely, cone photoreceptors were dependent on glycolysis but insensitive to electron transport chain decoupling. Importantly, photoreceptors appeared to uncouple glycolytic and Krebs-cycle metabolism via three different pathways: 1) the mini-Krebs-cycle, fueled by glutamine and branched-chain amino acids, generating N-acetylaspartate; 2) the alanine-generating Cahill-cycle; 3) the lactate-releasing Cori-cycle. Moreover, the metabolomic data indicated a shuttling of taurine and hypotaurine between the retinal pigment epithelium and photoreceptors, likely resulting in an additional net transfer of reducing power to photoreceptors. These findings expand our understanding of retinal physiology and pathology and shed new light on neuronal energy homeostasis and the pathogenesis of neurodegenerative diseases.</p>
Accurate and Rapid Molecular Subgrouping of High-Grade Glioma via Deep Learning-assisted Label-free Fiber-optic Raman Spectroscopy
<p>Dataset for the manuscript "<span>Accurate and Rapid Molecular Subgrouping of High-Grade Glioma via Deep Learning-assisted Label-free </span><span>F</span><span>iber-optic Raman Spectroscopy"</span></p>
Molecular factors determining brightness in fluorescence-encoded infrared vibrational spectroscopy
<p>Uploaded to this link are the datasets used for calculating the FEIR activities of the normal modes of ten coumarins studied in this work. We recommend going through the readme file (readme_file.txt), which should guide the reader through the data files.</p>
Data underpinning "Revealing Quadrupolar Excitations with Non-Linear Spectroscopy"
<p>Local moments with a spin S>1/2 can exhibit a rich variety of elementary quasiparticle excitations, such as quadrupolar excitations, that go beyond the dipolar magnons of conventional spin-1/2 systems. However, the experimental observation of such quadrupolar excitations is often challenging due to the dipolar selection rules of many linear response probes, rendering them invisible. Here we show that non-linear spectroscopy, in the form of two-dimensional coherent spectroscopy (2DCS), can be used to reveal quadrupolar excitations. Considering a family of spin-1 Heisenberg ferromagnets with single-ion easy-axis anisotropy as an example, we explicitly calculate their 2DCS signature by combining exact diagonalization and generalized spin wave theory. We further demonstrate that 2DCS can provide access to the quadrupolar weight of an excitation, analogous to how linear response provides access to the dipolar weight. Our work highlights the potential of non-linear spectroscopy as a powerful tool to diagnose multipolar excitations in quantum magnets.</p>
Rotational spectroscopy of CH3OD with a re-analysis of CH3OD toward IRAS 16293 - 2422
<p>Supplementary material for the article 'Rotational spectroscopy of CH3OD with a re-analysis of CH3OD toward IRAS 16293 - 2422' by V.V. Ilyushin, H.S.P. Muller, M.N. Drozdovskaya, J.K. Jorgensen, S. Bauerecker, C. Maul, R. Porohovoi, E.A. Alekseev, O. Dorovskaya, O. Zakharenko, F. Lewen, S. Schlemmer, L.-H. Xu, and R.M. Lees accepted for publication by Astronomy and Astrophysics.</p> <p>ADC_Keywords: Interstellar medium; Spectra, millimetric/submm; Spectroscopy</p> <p>Keywords: Molecular data - Methods: laboratory: molecular - Techniques: <br>spectroscopic - ISM: molecules - Astrochemistry - ISM: individual objects: <br>IRAS 16293 - 2422</p> <p>Abstract:</p> <p>We have started a measurement campaign of numerous methanol isotopologs in <br>low-lying torsional states in order to provide extensive line lists for radio <br>astronomical observations from an adequate spectroscopic model and to <br>investigate how the intricate vibration-torsion-rotation interactions manifest <br>themselves in the spectra of different isotopic species. After CD3OH and CD3OD, <br>we turn our focus to CH3OD, which is an important species for studying <br>deuteration in prestellar cores and envelopes that enshroud protostars. <br>Deuteration, in turn, is frequently viewed as a diagnostic tool for star <br>formation. The present measurements were obtained in two spectroscopic <br>laboratories and cover large fractions of the 34 GHz-1.35 THz range. We <br>employed a torsion-rotation Hamiltonian model for our analysis that is based <br>on the rho-axis method as in previous studies. The resulting model describes <br>the ground and first excited torsional states of CH3OD well up to quantum <br>numbers J </= 51 and Ka </= 18. We derived a line list for radio-astronomical<br>observations from this model that is accurate up to at least 1.35 THz and <br>should be sufficient for all types of radio astronomical searches for this <br>methanol isotopolog in these two lowest torsional states. This line list was <br>applied to a reinvestigation of CH3OD in data from the Protostellar <br>Interferometric Line Survey (PILS) of IRAS 16293-2422 obtained with the Atacama <br>Large Millimeter/submillimeter Array (ALMA). The new accurately determined <br>value for the column density of CH3OD implies that the deuteration in <br>methanol differs in its two functional groups by a factor of ~7.5.</p> <p><br>Description:<br>Table C1 contains assigned microwave transitions of the CH3OD spectrum used<br>in the analysis. Source of data: Khar - Kharkov spectrometer, present work;<br>Koln - Cologne spectrometers, present work; for other source codes (B, C, D, <br>E, L, T, W) see Duan, Y. B., Ozier, I., Tsunekawa, S., & Takagi, K. 2003, <br>J. Mol. Spectrosc., 218, 95</p> <p>Table C2 contains assigned FIR transitions of the CH3OD spectrum used in<br>the analysis. Source of data: Mukhopadhyay, I. 2021, Infrared Phys. Technol., <br>116, 103605.</p> <p>Table C3 contains predicted transitions of the ground and first excited <br>torsional states of CH3OD in the frequency range from 1 GHz up to 2 THz <br>with J up to 55 and |Ka| up to 21. The m values 0/1 and -3/-2 correspond to <br>A/E transitions of the vt = 0 and 1 torsional states, respectively. We limit <br>our calculations to transitions for which uncertainties are less than 0.1 MHz.</p> <p>Table C4 contains torsion-rotation part Qrt(T) of the total internal partition <br>function Q(T)=Qv(T)*Qrt(T), calculated for CH3OD from first principles using <br>the parameter set of Table A.1. In the calculation the states up to J=65 and <br>vt=11 were included. The vibrational part Qv(T) (omitting the torsional <br>vibration since it is taken into account in Qrt) may be estimated in <br>the harmonic approximation using the vibrational frequencies reported <br>by T. Schimanouchi, Tables of Molecular Vibrational Frequencies, Vol. I: <br>consolidated (National Bureau of Standards, Washington, DC, 1972), pp. 1-160. </p> <p> </p> <p>File Summary:<br>-----------------------------------------------------------------------------------------------------------------------<br> FileName Lrecl Records Explanations<br>-----------------------------------------------------------------------------------------------------------------------<br>readme.txt 80 <br>tablec1.dat 75 11118 Assigned microwave transitions of the CH3OD <br> spectrum used in the analysis. <br>tablec2.dat 71 5465 Assigned FIR transitions of the CH3OD spectrum <br> used in the analysis. <br>tablec3.dat 87 25111 Predicted transition frequencies of the ground and <br> first excited torsional states of CH3OD in the <br> frequency range from 1 GHz up to 2 THz.<br>tablec4.dat 16 30 Torsion-rotation part Qrt(T) of the total internal <br> partition function Q(T)=Qv(T)*Qrt(T), calculated <br> for CH3OD from first principles.<br>------------------------------------------------------------------------------------------------------------------------</p>
Fig.1 in Application Of Near-Infrared Reflectance Spectroscopy For Detection Of Acrylamide Content In Potato Crisps And Bread
Fig.1. Predicted acrylamide vs reference acrylamide in bread samples.
Fig.2 in Application Of Near-Infrared Reflectance Spectroscopy For Detection Of Acrylamide Content In Potato Crisps And Bread
Fig.2. Predicted acrylamide vs reference acrylamide in potato crisp samples.
Surface Enhanced Raman Spectroscopy and Machine Learning for Identification of Beta-Lactam Antibiotics Resistance Gene Fragment in Bacterial Plasmid
<p>Background: The appearance of antibiotic-resistant bacteria represents a critical medical problem with high risk to patient health. Therefore, simple, express, and reliable methods of antibiotic resistance detection should be developed.</p> <p>Results: In this work, we propose a combination of highly sensitive surface-enhanced Raman spectroscopy (SERS) and machine learning (ML) for the detection of characteristic gene fragments responsible for antibiotic resistance appearance and spreading. To make the detection procedure close to the real case, we used bacterial plasmids as starting biological objects, containing or not the characteristic gene fragment (up to 1:10 ratio), encoding beta-lactam antibiotics resistance. The plasmids were subjected to enzymatic digestion and the created fragments were captured by functional SERS substrates without preliminary (bio)samples separation or purification. Based on subsequent SERS measurements, a database was created for the training and validation of ML.</p> <p>Significance: The reliability of the proposed method was tested on control samples and we showed the possibility of express SEPS-ML detection of bacterial plasmids containing a characteristic gene up to the 10-7 concentration of the initial plasmid, despite the complex composition of the biological sample (i.e. the presence of the excess of alternative plasmids or various biomolecules). The proposed approach provides a good alternative to modern methods for monitoring antibiotic-resistant bacteria and is favored by its simplicity, low detection limit, and the possibility of express and unpretentious analysis.</p>
Portable near infrared spectroscopy (NIRS)
Open the record for dataset details and reuse information.
Fig. 4 in Towards incorporating insect isotope analysis using cavity ring-down spectroscopy into area-wide insect pest management programs
Fig. 4. Decision tree to select an option for using isotopes in an operational program.
Backscatter tuned laser absorption spectroscopy in additive manufacturing
<p>Raw data accompanying our paper </p> <p><strong>Backscatter absorption spectroscopy for process monitoring in powder bed fusion</strong></p> <p> </p>
Raw data files for the "The Mechanism of Rapid and Green Metal–Organic Framework Synthesis by In Situ Spectroscopy and Diffraction" manuscript
<p>All files are organized by figures in the main text of the original publication: https://doi.org/10.1021/acs.chemmater.4c00879, in the form of .csv files.</p>
Determination of secondary species in solution through pump-selective transient absorption spectroscopy and explicit-solvent TDDFT
<p>Explicit and implicit solvent TDDFT of alizarin and tautomers of alizarin in methanol. Transient electronic absorption spectroscopy of alizarin in methanol at different pH values. </p>
Immobilized Different Shape Gold Nanostructures on Printing Paper for Lable-Free Surface-enhanced Raman Spectroscopy
<p>Surface Enhanced Raman Spectroscopy (SERS) is spectroscopic technique of a label-free with high selectivity, and sensitivity.</p> <p><strong>Methods and Materials:</strong> Paper-based SERS active substrates with different grade gram per square meter (GSM) were prepared by adsorbing 40 nm spherical GNP and 40nm star-shaped gold nanostructures GNS. Besides the SERS evaluation and optimization, morphological parameters were found to strongly affect the substrates. The developed substrate was tested by the Raman reporter dye Methylene Blue (MB).</p> <p><strong>Results:</strong> These paper-based SERS active substrates are simple to prepare, easy to handle and cheap solid SERS substrates.</p> <p><strong>Conclusion: </strong>GNS with 135 GSM printing paper can easily use as highly active SERS active substrates, with enhancement factor EF= 10<sup>5</sup>.</p>
Single-shot multi-keV X-ray absorption spectroscopy using an ultrashort laser wakefield accelerator source
<p>The data contained in this repository was used to generate the figures for the publication "Single-shot multi-keV X-ray absorption spectroscopy using an ultrashort laser wakefield accelerator source".</p>
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
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.