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21 results for “absorption spectra”
Raw spectra measurements of scattered sunlight collected using a MAX-DOAS (Multi-Axis Differential Optical Absorption Spectroscopy) instrument in the austral summer of 2016/17 during the Antarctic Circumnavigation Expedition (ACE).
<p><strong>Dataset abstract</strong></p> <p>To achieve the objectives of the project, we installed a MAX-DOAS (Multi-AXis Differential Optical Absorption Spectroscopy) instrument on the vessel “Akademik Tryoshnikov”. This instrument is based on the DOAS technique, which is used to measure trace gas concentrations in the atmosphere. The method consists of the analysis of the spectral absorption lines that each trace gas produces in the solar spectra. The DOAS technique uses the narrowband features that every trace gas has in their spectral absorption coefficients. This differential cross section is unique and acts like a fingerprint for the trace gases, allowing to differentiate between them and to estimate their concentrations (for further details see Platt and Stutz, 2008).</p> <p>In the past decades, atmospheric chemists have come to realize that halogen species (like Cl, Br or I and their oxides ClO, BrO and IO) exert a powerful influence on the chemical composition of the troposphere and through that influence affect the evolution of pollutants, hence having a significant impact on climate. These reactive halogen species are potent oxidizers for organic and inorganic compounds throughout the troposphere. In particular, halogen cycles can act on several compounds (such as methane, ozone, particles…), all of which are climate forcing agents through direct and indirect radiative effects. Dynamic exchange of halogens between the ocean, sea ice, snowpack and atmosphere is the main driver for the frequent occurrence of Ozone Depletion Events (ODEs) and Atmospheric Mercury Depletion Events (AMDEs) (Saiz-Lopez and von Glasow, 2012).</p> <p>In this dataset we present the raw spectra measurements of scattered sunlight recorded by the MAX-DOAS onboard a research vessel in the Southern Ocean and Atlantic Ocean. Included are position and vessel inclination data. Data coverage is from December 2016 to April 2017.</p> <p><strong>Dataset contents</strong></p> <ul> <li>ace_maxdoas_gps.zip</li> <li>GPS_JDDD.txt, data file, ASCII text</li> <li>ace_maxdoas_inclination.zip</li> <li>Inclination_JDDD.txt, data file, ASCII text</li> <li>ace_maxdoas_spectra-YYYY-MM.zip</li> <li>- MAXDOAS<br> - - WWW<br> - - - JDDD<br> - - - - LiveInfo_DDDhhmmss.WWW, data file, ASCII text<br> - - - - Atmos<br> - - - - - DDDhhmmss_90.WWW, data file, ASCII text<br> - ZENITH<br> - - WWW<br> - - - JDDD<br> - - - - LiveInfo_DDDhhmmss.WWW, data file, ASCII text<br> - - - - Atmos<br> - - - - - DDDhhmmss_90.WWW, data file, ASCII text</li> <li>README.txt, metadata, text</li> <li>data_file_header_gps.txt, metadata, text</li> <li>data_file_header_inclination.txt, metadata, text</li> <li>data_file_header_spectra_atmos.txt, metadata, text</li> <li>data_file_header_spectra_liveinfo.txt, metadata, text</li> </ul> <p>where YYYY is the year and MM is the month. JDDD is the day of the year (Julian day) YYYY in which the file was recorded. hhmmss is the time. WWW is the central wavelength of the measured spectrum in the UV or VIS region.</p> <p><strong>Dataset license</strong></p> <p>This dataset of raw spectra of scattered sunlight measurements from ACE is made available under the Creative Commons Attribution 4.0 International License (CC BY 4.0) whose full text can be found at https://creativecommons.org/licenses/by/4.0/</p>
The ground-based MUSICA dataset: Tropospheric water vapour isotopologues (H216O, H218O and HD16O) as obtained from NDACC/FTIR solar absorption spectra
<p>MUSICA (“MUlti-platform remote sensing of Isotopologues for investigating the Cycle of Atmospheric water”, http://www.imk-asf.kit.edu/english/musica.php) is a European Research Council (ERC) project. The project has developed tropospheric water vapour isotopologue retrievals (H2O and H2O-δD pairs) using ground-based FTIR spectra as well as thermal nadir spectra measured by the satellite sensor IASI. H2O-δD pairs allow studying tropospheric water transport pathways and in combination with models they can improve our understanding of important climate feedback mechanisms (see also WCRP Grand Challenges: http://www.wcrp-climate.org/grand-challenges).<br /> <br /> For MUSICA, the FTIR spectra have been analysed centrally at KIT using uniform and consistent retrieval settings, thereby guaranteeing ultimate consistency of the retrieval products generated for different FTIR stations. The FTIR products are H2O profiles for the lower, middle and upper troposphere as well as H2O-δD pairs for the lower and middle troposphere. The data have been produced for 12 FTIR stations and date back to 1996.</p> <p>The dataset has been extensively characterized and validated (theoretically and empirically). Furthermore, the spectra have been used to perform uniform retrievals of XCO<sub>2</sub>, which is then used for documenting the long-term stability of these kind of FTIR data. The data are provided in the form of two data types. The first type ("ftir.iso.h2o") is best-suited for tropospheric water vapour distribution studies that disregard the different isotopologues (comparison with radiosonde data, analyses of water vapour variability and trends, etc.). The second type ("ftir.iso.post.h2o") is needed for analysing moisture pathways by means of H<sub>2</sub>O-δD pair distribution.</p> <p>The data format is hdf4 and the files have been generated in compliance with GEOMS (Generic Earth Observation Metadata Standard). The complete MUSICA NDACC/FTIR dataset is also publicly available via the NDACC database (ftp://ftp.cpc.ncep.noaa.gov/ndacc/MUSICA).</p> <p>Details on the characteristics of the dataset are described in the paper "Tropospheric water vapour isotopoloque data (H<span class="math-tex">\(_{2}^{16}\)</span>O, H<span class="math-tex">\(_{2}^{18}\)</span>O and HD<sup>16</sup>O) as obtained from NDACC/FTIR solar absorption spectra" that has been prepared for ESSD in the context of the special issue “25th anniversary of NDACC”.</p>
Dataset: Environment effects on X-ray absorption spectra with quantum embedded real-time Time-dependent density functional theory approaches
<p>This dataset collects the outputs from real-time TDDFT simulation of X-ray absorption of halides in model systems, using the frozen density embedding (FDE) and block-orthogonalized Manby-Miller embedding (BOMME), as well as processing tools and scripts used to carry out the calculations.</p>
Database of small molecule X-ray absorption spectra, featurized structures, and neural network ensembles
<p>Companion data for arXiv preprint <em>Uncertainty-aware predictions of molecular X-ray absorption spectra using neural network ensembles</em> (<a href="https://arxiv.org/abs/2210.00336">https://arxiv.org/abs/2210.00336</a>), by Animesh Ghose, Mikhail Segal, Fanchen Meng, Zhu Liang, Mark S. Hybertsen, Xiaohui Qu, Eli Stavitski, Shinjae Yoo, Deyu Lu & Matthew R. Carbone.</p> <p><strong>Included</strong></p> <ul> <li>*-XANES-*.tar.bz2: raw input/output files for all molecular simulations used in the work. These inputs and outputs correspond to the structural data in the QM9 dataset.</li> <li>ml_ready.tar.bz2: machine learning-ready data (featurized spectra). Used as input to the neural network ensembles.</li> <li>XANES-220712-ACSF-*.tar.bz2: neural network ensembles used in this work.</li> </ul> <p><strong>Notes</strong></p> <ul> <li>The FEFF9 code [J. J. Rehr, J. J. Kas, F. D. Vila, M. P. Prange, and K. Jorissen, <em>Phys. Chem. Chem. Phys.</em> <strong>12</strong>, 5503 (2010)] was used to generate all X-ray absorption near-edge structure (XANES) spectra.</li> <li>All molecular structures were sourced from the QM9 database [R. Ramakrishnan, P. O. Dral, M. Rupp, and O. A. Von Lilienfeld, <em>Sci. Data</em> <strong>1</strong>, 1 (2014)].</li> </ul> <p><strong>Funding</strong></p> <p>This research is based upon work supported by the U.S. Department of Energy, Office of Science, Office Basic Energy Sciences, under Award Number FWP PS-030. This research also used theory and computational resources of the Center for Functional Nanomaterials, which is a U.S. Department of Energy Office of Science User Facility, and the Scientific Data and Computing Center, a component of the Computational Science Initiative, at Brookhaven National Laboratory under Contract No. DE-SC0012704.</p>
Carbonate spectra and Melilite overtone spectra from "Sakurai's Object revisited: new laboratory data for carbonates and melilites suggest the carrier of 6.9- μm excess absorption is a carbonate"
<p><strong>Carbonate and Melilite OVERTONE SPECTRA from Bowey, J. E., Hofmeister, A. 2022 MNRAS, 513, 1774. https://doi.org/10.1093/mnras/stac993</strong></p><p><i>"Sakurai's Object revisited: new laboratory data for carbonates and melilites suggest the carrier of 6.9- μ m excess absorption is a carbonate"</i></p><p><strong>Carbonate spectra in Fig 1 (carbonates.pdf) are in 2 column ascii files: </strong> </p><p>calcite_verythin.tau, calcite.tau, dolomite.tau, magnesite.tau</p><p><strong>True Meliliate overtone spectra in Fig 3 (goodmeliliteovertones.pdf are in 2 column ascii files</strong>: </p><p>Ak70_135micron_chip.tau, Ak70_120micron_chip.tau, Ak70.tau, Ak13.tau</p><p>The column 1 increment varies between files.</p><p>column 1 (x) is in increasing wavenumber (cm^-1)</p><p>column 2 (tau) is absorbance in optical depth units per micron thickness of sample.</p><p>Please see README.txt for more details.</p><p> </p>
Absorption and Fluorescence spectra of Rhodamine 6G
<p>These data are fluorescence and absorption spectra of Rhodamine 6G. The fluorescence data have some undesirable spikes due to room lights. The absorption data are taken at various concentrations, using a single-monochromator spectrophotometer. The best way to treat them is to stitch the data together depending on which concentration best uses the dynamic range of the detector. The included python script does exactly that. Note that there are slight systematic biases for the largest absorption (underestimate of cross-section due to unwanted multiply scattered fluorescence) and lowest (weak dimerisation of Rhodamine at high concentration).</p> <p>This data is suitable for use in simulations of photon thermalisation, condensation and lasing. It was used by https://doi.org/10.1103/PhysRevA.93.013829 .</p>
Experimental absorption spectra used in "Spectral profile of ro-vibrational transitions of HCl broadened by He, Ar and SF6: testing the β-correction to the Hartmann-Tran profile and the speed dependent (complex) hard collision model"
<p>Experimental absorption spectra used in the article entitled <strong>"Spectral profile of ro-vibrational transitions of HCl broadened by He, Ar and SF<sub>6</sub>: testing the β-</strong><strong>correction to the Hartmann-Tran profile and the speed dependent (complex) hard collision model", </strong>to be published in the Journal of Quantitative Spectroscopy and Radiative Transfer. Accepted 19 March 2024.</p> <div> <div> <div> <div> <h3><a title="Persistent link using digital object identifier" href="https://doi.org/10.1016/j.jqsrt.2024.108977" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.jqsrt.2024.108977</a></h3> </div> </div> </div> </div> <p> </p> <p>Comma separated ASCII files with 1 header line.</p> <p>First column is wavenumber in cm-1</p> <p>The rest of the columns contain the napierian absorbance at the total pressure given in the header. </p> <p>Mind the units!: pressure of Ar-mixtures is expressed in Torr, pressure of He- and SF6-mixtures is expressed in mbar</p> <p> </p>
CL emission and absorption spectra of MoS2 pyramids
<p>Cathodoluminescence spectra of MoS2 pyramid on sapphire substrate. Extensive experimental data used for the publication: <a href="https://doi.org/10.1039/D1NR06041D">https://doi.org/10.1039/D1NR06041D</a> "Excitonic absorption and defect related emission in three-dimensional MoS2 pyramids"</p> <p>In the file the maps with the different areas highlighted. To each area corresponds an average spectrum.</p>
Figure 3: Absorption spectra of TiO2/CdS composites samples with a di®erent mass proportion-PREPARATION AND CHARACTERIZATION OF TIO2/CDS LAYERS AS POTENTIAL PHOTOELECTROCATALYTIC MATERIALS
<p>Optical properties of TiO2/CdS semi-<br> conductor composites have been investigated using optical absorption and pho-<br> toluminescence spectroscopy. UV-VIS absorption spectra of the as-prepared<br> photocatalysts were taken on a JASCO V-550 spectrometer. The °uorescence<br> spectra were obtained using an ABL&Jasco V 6500 spectro°uorimeter with<br> xenon lamp. The optical studies of the TiO2/CdS composites were performed<br> using the absorption spectra observed in the wavelength range 200-900 nm.<br> Fig. 3 shows the UV-Vis spectra of TiO2/CdS samples.</p>
CRDS absorption spectra recorded for the P(16) and P(28) transitions of the 20012-00001 band, and the R(24) and R(30) transitions of the 20013-00001 band of 12CO2 in air
<p>The database is made of the set of the CRDS absorption spectra recorded for the P(16) and P(28) transitions of the 20012-00001 band, and the R(24) and R(30) transitions of the 20013-00001 band of 12CO2 in air, following the procedures and with the experimental setups described in the paper entitled "Line shape parameters of air-broadened 12CO2 transitions in the 2.0 µm region, with their temperature dependence" by D. Mondelain, A. Campargue, H. Fleurbaey, S. Kassi, S. Vasilchenko published in JQSRT 298 (2023) 108485. <br> Each averaged spectrum corresponds to a .csv file including the following columns: <br> absolute wavenumber (in cm-1), cavity loss rate 1/ct (in 10-6 cm-1), temperature (in °C) and total pressure (in Torr).</p> <p>Two gas mixtures of CO2 in air (Ar : ~1 Mol-% ; O2 :~20.95 Mol-% ; N2 : ~78.05 Mol-%) are used in this work. <br> The stated sample CO2 mixing ratios are 6.013±0.060 Mol-ppm for the 20012-00001 band and 40.10±0.24 Mol-ppm for the 20013-00001 band.</p>
CRDS absorption spectra recorded for the R(06), R(12), R(16), R(18) and R(20) transitions of the 30013-00001 band of 12CO2 in air
<p>The database is made of the set of the CRDS absorption spectra recorded for the R(06), R(12), R(16), R(18) and R(20) transitions of the 30013-00001 band of 12CO2 in air following the procedures and with the experimental setups described in the paper entitled "CRDS measurements of air-broadened lines in the 1.6 µm band of 12CO2: Line shape parameters with their temperature dependence" by D. Mondelain, A. Campargue, H. Fleurbaey, S. Kassi, S. Vasilchenko published in JQSRT 288 (2022) 108267. <br> Each averaged spectrum corresponds to a .csv file including the following columns: <br> absolute wavenumber (in cm-1), cavity loss rate 1/ct (in 10-6 cm-1), temperature (in °C) and total pressure (in Torr).</p> <p>A gas mixture of 398.9±2.0 (2sigma) mol-ppm of CO2 in air (Ar: ~1 mol-% ; O2: ~20.95 mol-%; N2: ~ 78.05 mol-%) is used in this work.</p>
Gas-phase electronic action absorption spectra of protonated oxygen-functionalized polycyclic aromatic hydrocarbons (OPAHs)
<p>The dataset for the article:<br> Gas-phase electronic action absorption spectra of protonated oxygen-functionalized polycyclic aromatic hydrocarbons (OPAHs)</p> <p>Authors:<br> Anne P. Rasmussen, Gabi Wenzel, Liv Hornekær, and Lars H. Andersen</p> <p>DOI:<br> 10.1051/0004-6361/202346003</p> <p>Journal:<br> A&A</p> <p>#--------------------------------------------------------------------------------------</p> <p>Folders:<br> - Fig3_action_spectra contains the action spectra data for all five molecules (Fig. 3)<br> - Fig4_histograms contains the histograms for all five molecules (Fig. 4)<br> - Fig5_daughtermass_spectra contains the daughter mass data for pentacenequinone and phenanthrenequinone (Fig. 5)<br> - FigB1_photon_dependence contains the photon dependence data for all five molecules (Fig. B1)</p> <p>#--------------------------------------------------------------------------------------</p> <p>This work has been supported by the Danish National Research Foundation through the Center of Excellence “InterCat” (Grant Agreement no.: DNRF150).</p>
Quasar spectra and absorption profile fits of HE 0515-4414 for limiting fine-structure constant variability
<p>This is the first public pre-release upon submission to MNRAS and to obtain a DOI.</p>
Absorption and Emission spectra of fluorescent proteins
<p>Table with absorption spectra and emission spectra of a set of purified fluorescent proteins</p> <p> </p>
Photoactivation of the Orange Carotenoid Protein Requires Two Light-Driven Reactions Mediated by a Metastable Monomeric Intermediate – Absorption Spectra and Global Analysis Results, Molecular Dynamics Simulations
<p>Time-resolved absorption and molecular dynamics trajectory datasets associated with: Rose, J. B.; Gascón, J. A.; Sutter, M.; Sheppard, D. I.; Kerfeld, C. A.; Beck, W. F. Photoactivation of the Orange Carotenoid Protein Requires Two Light-Driven Reactions Mediated by a Metastable Monomeric Intermediate. <i>Phys. Chem. Chem. Phys.</i> <strong>2023</strong>, DOI: 10.1039/d3cp04484j.</p>
ESPRESSO spectra of HE0515-4414 and absorption profile fits
<p>VLT/ESPRESSO spectra of HE0515-4414 and absorption profile fits associated with Murphy et al. (2021, A&A, submitted).</p> <p>This is the first release of this repository. It was prepared just prior to submission of the associated paper to Astronomy & Astrophysics in mid-September 2021.</p>
QM9-XAS database of 56k QM9 small organic molecules labeled with TDDFT X-ray absorption spectra
<p>Database for training graph neural network (GNN) models in <strong>Integrating Explainability into Graph Neural Network Models for the Prediction of X-ray Absorption Spectra, </strong>by Amir Kotobi, Kanishka Singh, Daniel Höche, Sadia Bari, Robert H.Meißner, and Annika Bande.</p> <p><strong>Included:</strong></p> <ul> <li>qm9_Cedge_xas_56k.npz: the TDDFT XAS spectra of 56k structures from the QM9 dataset, were employed to label the graph dataset. The dataset contains two pairs of key/value entries: <strong>spec_stk</strong>, which represents a 2D array containing energies and oscillator strengths of XAS spectra, and <strong>id</strong>, which consists of the indices of QM9 structures. This data was used to create the QM9-XAS graph dataset.</li> <li>qm9xas_orca_output.zip: the raw ORCA output of TDDFT calculations for the 56k QM9-XAS dataset consists of excitation energies, densities, molecular orbitals, and other relevant information. This unprocessed output serves as a source to derive ground truth data for explaining the predictions made by GNNs.</li> <li>qm9xas_spec_train_val.pt: processed graph train/validation dataset of 50k QM9 structures. It is used as input to GNN models for training and validation.</li> <li>qm9xas_spec_test.pt: processed graph test dataset of 6k QM9 structures. It is used to test the performance of trained GNN models.</li> </ul> <p><strong>Notes on the datasets:</strong></p> <ul> <li>The QM9-XAS dataset was created using ORCA electronic structure package [Neese, F., WIREs Computational Molecular Science 2012, 2, 73–78] to calculate carbon K-edge XAS spectra with the time-dependent density functional theory (TDDFT) method [Petersilka, M.; Gossmann, U. J.; Gross, E. K. U., Phys. Rev. Lett. 1996, 76, 1212–1215]</li> <li>The molecular structures of QM9-XAS datasets were sourced from the QM9 database [R. Ramakrishnan, P. O. Dral, M. Rupp, and O. A. Von Lilienfeld, <em>Sci. Data</em> 1, 1 (2014)].</li> </ul> <p><strong>Funding:</strong></p> <p>This<strong> </strong>research was funded by HIDA Trainee Network program, HAICU, Helmholtz AI-4-XAS, DASHH and HEIBRiDS graduate schools. For theoretical calculations and model training, computational resources at DESY and JFZ were used. </p>
Two- and one-photon absorption spectra of aqueous thiocyanate anion highlight the role of symmetry in the condensed phase
<p>The snapshots.zip contains the snapshots extracted from QM/MM AIMD simulations used in 2PA calculations</p><p>The 2pa_inp_out.zip contains the 2PA calculation input and output files for each of the snapshots. </p>
Geometries for "X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding Schemes"
<p>195 clusters of ammonia and ammonium in water, used in <em>"X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding Schemes"</em></p> <p>The geometries were first used in <em>J. Am. Chem. Soc.</em> 2017, 139, 36, 12773–12783, and later in <em>J. Phys. Chem. Lett.</em> 2021, 12, 36, 8865–8871</p> <p> </p> <p> </p>
Absorption spectra of the R6 manifold of 12CH4 in the 2nu3 band recorded by CRDS technique
<p>The database is made of the set of the CRDS absorption spectra recorded for the R6 manifold of the 2ν<sub>3</sub> band of <sup>12</sup>CH<sub>4</sub> following the procedures and with the experimental setups described in the paper entitled "Temperature dependence of the absorption of the R(6) manifold of the 2ν<sub>3</sub> band of methane in air in support of the MERLIN mission" by S. Vasilchenko, T. Delahaye, S. Kassi, A. Campargue, R. Armante, H. Tran, D. Mondelain, and submitted to JQSRT. Each averaged spectrum corresponds to a <em>.csv</em> file including the following columns: absolute wavenumber (in cm<sup>-1</sup>), cavity loss rate 1/cτ (in 10<sup>-6</sup> cm<sup>-1</sup>), temperature (in °C) and total pressure (in Torr).</p> <p>Two mixtures of CH4 in air are used for these measurements:</p> <p>- a ~2 ppm mixture with CH4: 1.984±0.03(2σ) Mol-ppm ; Ar : ~1 Mol-%, O<sub>2</sub> : ~20.95 Mol-%, N<sub>2</sub> : ~78.05 Mol-%) </p> <p>- a ~8eng ppm mixture with CH4: 8.022±0.08(2σ) Mol-ppm ; Ar : ~1 Mol-%, O<sub>2</sub> : ~20.95 Mol-%, N<sub>2</sub> : ~78.05 Mol-%)</p>
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