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1,041 results for “Spectroscopy”
Leaf spectroscopy and active fluorescence datasets for early drought and nitrogen stress diagnosis in tomato
<p>The dataset contains different plant physiological parameters collected during a 14-day stress and recovery experiment on tomato (<em>Solanum lycopersicum</em> L. cv Moneymaker) plants, undergoing a nitrogen deficiency, drought or control treatment. </p> <p>A full description of the experiment, together with the scientific results, is published by Pescador-Dionisio et al. (2024), and can be found through: <a href="https://doi.org/10.1111/nph.20253">https://doi.org/10.1111/nph.20253.</a></p> <p>The goal of the dataset collection was to obtain a non-invasive proximal sensing dataset at leaf level (reflectance, transmittance, upward and downward fluorescence), in parallel to gas exchange and active fluorescence measurements. The leaf spectroscopy dataset was further processed by a pigment spectral unmixing algorithm according to Van Wittenberghe et al. (2024), to calculate fluorescence quantum efficiency (<em><strong>FQE</strong></em>) and effective absorbance (<strong><em>A_eff</em></strong>) changes associated to the activation of regulated heat dissipation (<strong><em>A_eff_535_Xan</em></strong>). The latter absorption feature is linked to the xanthophyll ('<strong>Xan</strong>') absorption in the 500-600 nm range, which is modelled by the sum of three Gaussians. For a full description of this feature, see Van Wittenberghe et al. (2021).</p> <p>Gas exchange and active fluorescence measurements were carried out with a LI-6400 portable photosysthesis system (LI-COR Biosciences, Lincoln, USA) equipped with a 6400-40 leaf chamber fluorometer. Steady-state measurements were done at 300 and 1000 μmol m−2 s−1 ('<strong><em>PAR300</em></strong>' and '<em><strong>PAR1000</strong></em>'), i.e. growing light conditions and light saturating conditions. Light response curves were taken on different days. Common fluorescence parameters (e.g., <em><strong>Fv/Fm, Fo, Fm, NPQ, YNO, YNPQ</strong></em>) are provided together with 'sustained' and reversible' NPQ parameters calculated according Porcar-Castell (2011).</p> <p>Leaf spectroscopy and active steady-state fluorescence measurements were performed on the same measuring days ('<em><strong>d0</strong></em>', '<em><strong>d2</strong></em>', '<em><strong>d4</strong></em>', '<em><strong>d7</strong></em>', '<em><strong>d14</strong></em>') and on the same leaf, both at 300 and 1000 μmol m−2 s−1 ('<em><strong>PAR300</strong></em>' and '<em><strong>PAR1000</strong></em>'), taking into account an adaptation time. We used a LED light source and several filters, placed in front of a FluoWat leaf clip, which was connected to two high-performance VIS-NIR spectroradiometers (QEPRO, Ocean Insight Inc., Orlando, Florida, USA). The spectroscopy measurements are presented in the Matlab structures for each measuring day, e.g. "<strong><em>2023_d0_Leaf_Spec_Tomato_Stress.mat</em></strong>".</p> <p>The outputs of the pigment spectral fitting code are presented by Matlab structures, e.g. "<strong><em>2023_d0_Leaf_Fitting_Tomato_Stress.mat</em></strong>", which contains the effective absorbance fitting (<strong><em>A_eff</em></strong>) of each pigment (<strong>Chl a, Chl b, Carotene-b, Anthocyanins, and Xanthophylls</strong>) for the wavelength range [500-780] nm, the absorbed photosynthetically active radiation by Chlorophyll a ('<em><strong>APAR_Chla</strong></em>') for the wavelength range [400-800] nm, and the fluorescence quantum efficiency, calculated as the ratio of the emitted fluorescence photons and the flux of photons absorbed by Chlorophyll a. </p> <p>Additional metadata from HPLC photosynthetic pigment analyses, xanthophyll-related enzyme expression, biomass and total content of elemental nitrogen are provided.</p> <p>Please follow the README files for more detailed information.</p> <p> </p>
Ultraviolet-visible spectroscopy absorbances for dissolved organic matter from Lake Mendota from June – November 2017
Dissolved organic matter (DOM) is a complex mixture of organic compounds found in all natural waters. Its composition affects its reactivity towards numerous processes. Its composition is a function of both its source (e.g., allochthonous or autochthonous) as well as the extent of environmental processing it has undergone (e.g., chemical or biological degradation). Ultraviolet-visible (UV-vis) spectroscopy is an analytical technique commonly used to assess the composition of dissolved organic matter in water samples. Here, we present spectra from Lake Mendota samples collected from June - November in 2017 at the surface of Lake Mendota as well as at specific depths within the water column. All samples were collected near the NTL-LTER research buoy. Absorbance values are listed for wavelengths 200 - 800 nm for each sample.
Dataset of "Electronic structure and defect states in bismuth and antimony sulphides identified by energy-resolved electrochemical impedance spectroscopy"
Understanding the nature of the defects in the absorber materials, namely point defects, their formation mechanism and the contribution to the properties is essential for the photovoltaic device performance improvement. They are one the reasons why chalcogenide-based solar cells do not yet meet expected high power conversion efficiencies. Here we identify and present energy distribution of defects in Bi2S3 and Sb2S3, and their (SbxBi(100-x))2S3 alloys (with x = 0, 10, 33, 50, 67, 90, 100 at% Sb content) chalcogenides, being explored for emerging photovoltaic applications as they are earth-abundant and highly absorbing in the visible light range. We show that their density of states (DOS) and related parameters can be obtained experimentally by energy-resolved electrochemical impedance spectroscopy (ER-EIS) in a technically simple and quick way, where ER-EIS data are well correlated with theoretical DFT calculations. ER-EIS reveals that in Bi2S3 there are only shallow defects at CBM. In Sb2S3, ER-EIS reveals also midgap states which can be the cause of low electrical conductivity of Sb2S3. We also explain the discrepancy in the reported values of ionisation potentials and the bandgaps of the Bi- and Sb-chalcogenides. Dominant sulphur vacancy defect was identified in Bi- and Sb-chalcogenides whereas in ternary (SbxBi(100-x))2S3 system, merely 10 at.% of Bi transforms the midgap sulphur defects to shallow ones. This provides novel strategy for healing the midgap defects in Sb2S3, which is crucial for boosting the PV performance and tuning the electrical conductivity in Sb2S3.
Dataset of "Structural Development on Ru and RuO2 Electrodes during Oxygen Evolution – an operando soft X-ray Absorption Spectroscopy Approach"
<p>Time resolved in-situ X-ray absorption spectroscopy (XAS) in soft X-ray region was used to characterize polarized interphase on Ru and Ru oxide based electrodes under oxygen evolution reaction (OER) conditions. XAS spectra were used to align the type and population of oxygen-containing species formed at electrodes at anodic potentials with local electronic structure of the OER catalyst. The operando soft XAS data do not identify a single rate limiting process at potentials negative to 1.4 V vs Ag/AgCl. Individual intermediates of the oxygen evolution process coexist at the surface at potentials preceding the actual OER onset. The OER is accompanied with redistribution of the electron density resulting for a start of the catalytic cycle reflecting increased population of oxygen vacancies at the surface. The observed spectral behavior indicates a confinement of the OER to the coordination unsaturated sites (cus) at the surface. </p>
Data for "Measurement of the atom-surface van der Waals interaction by transmission spectroscopy in a wedged nano-cell"
<p>The data presented in publication <a href="http://arxiv.org/abs/1905.02783">"Measurement of the atom-surface van der Waals interaction by transmission spectroscopy in a wedged nano-cell"</a> . Published version: <a href="https://doi.org/10.1103/PhysRevA.100.022503">https://doi.org/10.1103/PhysRevA.100.022503</a></p> <p>The data are in HDF5 format, with associated metadata.</p> <p>To see examples of how to use the data, and the theoretical model for analysis, see <a href="https://github.com/thermal-vapours/TAS-Transmission-Atom-Surface">https://github.com/thermal-vapours/TAS-Transmission-Atom-Surface </a></p>
Photoelectron Spectroscopy from a Liquid Flatjet - data
<p>Data set pertaining to the article "Photoelectron spectroscopy from a liquid flatjet", published in J. Chem. Phys. 158, 234202 (2023).</p> <p>Files with extension .h5 are hdf5-files structured according to the NeXus standard v2020.10, see<br> https://www.nexusformat.org/<br> https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/mpes-structure.html<br> NeXus data files can be opened with any software capable of opening hdf5-structured files. The following viewers are adapted to the specifics of the NeXus data format:<br> * nexpy (distributed with python)<br> * https://h5web.panosc.eu/h5wasm (web-based NeXus viewer maintained by the European Photon and Neutron Open Science Cloud-consortium)<br> Additionally, some properties of our liquid jet sample environment are described by extensions to standard NeXus explained in a notes-section in each file.</p> <p>In each NeXus file-entry, two types of spectra are shown:<br> 1. Sweep-averaged spectra, integrated over the non-dispersive coordinate of our detector ('data').<br> 2. As-measured data ('raw').</p> <p>Files with extension .txt are tab-separated ascii-files.</p> <p>The following files are provided:</p> <p>Measured spectra underlying the articles' figures:<br> Figure2NEXUS.h5<br> Figure3NEXUS.h5<br> Figure4NEXUS.h5<br> Figure5NEXUS.h5<br> Figure6NEXUS.h5<br> Figure7NEXUS.h5</p> <p>Numeric representation of the results shown in graphical form:<br> 'Figure 6.txt'.</p> <p>In case you have any questions regarding this data set please contact: Uwe Hergenhahn, uhe@fhi.mpg.de .</p>
Conformations and cryo-force spectroscopy of spray-deposited single-strand DNA on gold: Lifting atomic coordinates
<p>Here we provide the atomic coordinates and the topology file concerning the lifting process of a single stranded DNA molecule previously adsorbed on gold. In order to visualize it you will need a visualization software. Using VMD, you would only need to do in a terminal:</p> <p>vmd -e visualize.vmd </p> <p>and that is it. If you find this useful, please cite the corresponding paper:<br> Nature Communications 10, 685 (2019) [DOI: https://doi.org/10.1038/s41467-019-08531-4 ]</p>
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>
Bromine monoxide (BrO) measurements made 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 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 mixing ratio and vertical column density of bromine monoxide (BrO) recorded in the austral summer of 2016/2017 in the Southern Ocean and Atlantic Ocean, averaged over one-hour time periods.</p> <p><strong>Dataset contents</strong></p> <ul> <li>ace_bromine_monoxide_atmospheric_measurements.csv, data file, comma-separated values</li> <li>data_file_header.txt, metadata, text</li> <li>README.pdf, metadata, PDF/A-1a</li> <li>README.txt, metadata, text</li> </ul> <p><strong>Dataset license</strong></p> <p>This dataset of atmospheric bromine monoxide 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>
Iodine monoxide (IO) measurements made 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 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 mixing ratio and vertical column density of iodine monoxide (IO) recorded in the austral summer of 2016/2017 in the Southern Ocean and Atlantic Ocean, averaged over one-hour time periods.</p> <p><strong>Dataset contents</strong></p> <ul> <li>ace_iodine_monoxide_atmospheric_measurements.csv, data file, comma-separated values</li> <li>data_file_header.txt, metadata, text</li> <li>README.pdf, metadata, PDF/A1-a</li> <li>README.txt, metadata, text</li> </ul> <p><strong>Dataset license</strong></p> <p>This dataset of atmospheric iodine monoxide 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>
Dataset of "Liquid-Jet Photoemission Spectroscopy as a Structural Tool: Site-Specific Acid-Base Chemistry of Vitamin C"
<p>Liquid-jet photoemission spectroscopy (LJ-PES) directly probes the electronic structure of solutes<br>and solvents. It also emerges as a novel tool to explore chemical structure in aqueous solutions, yet<br>the scope of the approach has to be examined. Here, we present a pH-dependent liquid-jet photoelectron<br>spectroscopic investigation of ascorbic acid (vitamin C). We combine core-level photoelectron<br>spectroscopy and ab initio calculations, allowing us to site-specifically explore the acid-base chemistry<br>of the biomolecule. For the first time, we demonstrate the capability of the method to simultaneously<br>assign two deprotonation sites within the molecule. We show that a large change in chemical shift<br>appears even for atoms distant several bonds from the chemically modified group. Furthermore, we<br>present a highly efficient and accurate computational protocol based on a single structure using the<br>maximum overlap method for modeling core-level photoelectron spectra in aqueous environments.<br>This work poses a broader question: To what extent can LJ-PES complement established structural<br>techniques such as nuclear magnetic resonance? Answering this question is highly relevant in view<br>of the large number of incorrect molecular structures published.</p>
Dataset: Label-free detection of methicillin resistance in Staphylococcus aureus using different Raman-spectroscopy approaches
<p>This is the dataset accompanying the submission of the manuscript: Label-free detection of methicillin resistance in Staphylococcus aureus using different Raman-spectroscopy approaches in the journal Microbiology Spectrum.</p> <p>The data description is the following:</p> <p>Strains<br> 16859MRSA= Strain AUSTR-07-16859 MRSA<br> 16859MSSA= Strain AUSTR-07-16859 MSSA<br> CC8MRSA= Strain 08V15773<br> CC8MSSA= Strain MRSA2010-174<br> AUSTR05MRSA= Strain AUSTR-05-15441 MRSA<br> AUSTR05MSSA= Strain AUSTR-05-15441 MSSA<br> CC361MRSA= Strain UAE-Abu Dhabi-020<br> CC361MSSA= Strain UAE-Dubai-80-MS 1368.9/09</p> <p>Datasets<br> UVRR: UV-Resonance Raman with 244 nm excitation on bulk samples, calibration standard Polystyrene, measurements were time series of 10 consecutive spectra, for each strain and batch 25 time series were collected from 3 different slides<br> 532nm: Single cell analysis with 532nm excitation, calibration standard 4AAP, one spectrum per bacterial cell was collected<br> 785nm: Bulk analysis of bacterial colonies using 785 nm excitation and a Raman fibre probe, calibration standard 4AAP, bulk analysis, individual spectra of colonies were collected</p> <p>Data structure is in the metadata files.<br> Individual spectra are in the folders sorted by the date they were measured.</p>
DATA SET: Performance Assessment of a Commercial Continuous-Wave Near-Infrared Spectroscopy Tissue Oximeter for Suitability for Use in an International, Multi-Center Clinical Trial
<p>This repository contains the data sets related to the publication:</p> <p>Cortese, L.; Zanoletti, M.; Karadeniz, U.; Pagliazzi, M.; Yaqub, M.A.; Busch, D.R.; Mesquida, J.; Durduran, T. Performance Assessment of a Commercial Continuous-Wave Near-Infrared Spectroscopy Tissue Oximeter for Suitability for Use in an International, Multi-Center Clinical Trial. <em>Sensors</em> <strong>2021</strong>, <em>21</em>, 6957. https://doi.org/10.3390/s21216957</p>
Rapid spectroscopy-based screening techniques for spices data
<p>The dataset from the analysis of spices with a rapid spectroscopy-based screening technique, Fourier transform-Raman (FT-Raman) spectroscopy. Measurements are taken for the authentication of spice (i.e. turmeric) using FT-Raman spectroscopy as part of WP3 (Task 3.1): Implementation of innovations in food authenticity. The dataset is generated to develop a method for the rapid detection of lead chromate in turmeric powder. Measurements (FT-Raman spectra) are averaged per sample and only the final average spectral data is provided in the Excel sheets. The data is useful for anyone working with spectral data and its use for the authentication of spices.</p> <p>Data underlying the publication: Real or fake yellow in the vibrant colour craze: Rapid detection of lead chromate in turmeric.</p>
A NICER View of the Massive Pulsar PSR J0740+6620 Informed by Radio Timing and XMM-Newton Spectroscopy: Nested Samples for Millisecond Pulsar Parameter Estimation
<p>Posterior sample files associated with the preprint "A <em>NICER</em> View of the Massive Pulsar PSR J0740+6620 Informed by Radio-Timing and <em>XMM-Newton</em> Spectroscopy" by Riley et al. (2021; <a href="https://arxiv.org/abs/2105.06980">arXiv:2105.06980 [astro-ph.HE]</a>; submitted to ApJL).</p> <p>Also included are: the data products; the numeric model files including the telescope calibration products; model modules in the Python language using the X-PSI framework; and Jupyter analysis notebooks.</p> <p>Please refer to the README for detailed information.</p> <p> </p> <p> </p>
Metabomatching: Using Genetic Association to Identify Metabolites in Proton NMR Spectroscopy. CoLaus Pseudospectra.
<p>Summary statistics between urine NMR metabolome features and genotypes in the CoLaus cohort. Used as test pseudospectra for metabomatching, a method for metabolite identification using genetic spiking.</p>
Metabomatching: Using Genetic Association to Identify Metabolites in Proton NMR Spectroscopy. SHIP Pseudospectra.
<p>Summary statistics between urine NMR metabolome features and genotypes in the SHIP cohort. Used as test pseudospectra for metabomatching, a method for metabolite identification using genetic spiking.</p>
Data for: Autonomous Micro-Focus Angle-Resolved Photoemission Spectroscopy
<p>This repository contains the data related to the publication</p> <p>Steinn Ýmir Ágústsson, Alfred J. H. Jones, Davide Curcio, Søren Ulstrup, Jill Miwa, Davide Mottin, Panagiotis Karras, Philip Hofmann; <strong>Autonomous micro-focus angle-resolved photoemission spectroscopy</strong>. <em>Rev. Sci. Instrum.</em> 1 May 2024; <strong>95</strong> (<em>5</em>): 055106.<em> DOI: <a href="https://doi.org/10.1063/5.0204663" target="_blank" rel="noopener">10.1063/5.0204663</a></em></p> <p>Please cite the paper above in case of re-use of these data in a scientific publication.</p> <p>The data were acquired at the SGM4 beamline of the ASTRID2 synchrotron in Arhus, DK as part of the development of an autonomous data acquisition software "SmartScan". Such software, together with all scripts necessary to load the present data, is available on GitHub at <a href="https://github.com/ARPES-ASTRID/smartscan">github.com/ARPES-ASTRID/smartscan</a></p>
How does Mg2+(aq.) interact with ATP(aq.)? Observations through the lens of liquid-jet photoelectron spectroscopy - data
<p>Dataset pertaining to the article "How does Mg2+(aq) interact with ATP(aq)? Biomolecular Structure through the Lens of Liquid-Jet Photoemission Spectroscopy", published in Journal of the American Chemical Society (<a href="https://doi.org/10.1021/jacs.4c03174" target="_blank" rel="noopener">doi: 10.1021/jacs.4c03174</a>). Here, we arrive at new information on the interaction of ATP with Mg under physiological conditions by interpreting photoelectron spectra and intermolecular Coulombic decay from a liquid microjet.</p> <p>Files with extension .h5 are hdf5-files structured according to the NeXus standard v2022.07, see<br>https://www.nexusformat.org/<br>https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/mpes-structure.html<br>NeXus data files can be opened with any software capable of opening hdf5-structured files. The following viewers are adapted to the specifics of the NeXus data format:<br>* nexpy (distributed with python)<br>* https://h5web.panosc.eu/h5wasm (web-based NeXus viewer maintained by the European Photon and Neutron Open Science Cloud-consortium)</p> <p>In each NeXus file-entry, two types of spectra are shown:<br>1. Sweep-averaged spectra, integrated over the non-dispersive coordinate of our detector ('data'). For ATP spectra, the ADP overview spectrum, and ADP/Mg2+ Mg 2s spectra, a binding energy correction shifting the liquid 1b1 feature to 11.33 eV is applied.<br>2. As-measured data ('raw').</p> <p>Files with extension .txt are comma-separated ascii-files.</p> <p><br>The following files are provided:</p> <p>Photoemission data pertaining to adenosine phosphate PES measurements:<br>atp-mg.h5 - ATP photoemission spectra in the presence of Mg2+ cations in varying concentration<br>adp-mg.h5 - ADP photoemission spectra in the presence of Mg2+ cations in varying concentration<br>amp-mg.h5 - AMP photoemission spectra in the presence of Mg2+ cations (a single concentration)<br>atp-adp-amp.h5 - ATP, ADP, AMP photoemission without Mg admixture<br>mg-only.h5 - Mg 2s core level spectra without ATP<br>tham-only.h5 - VB band measured with only THAM (tris(hydroxymethyl)aminomethane), used as buffer for pH stabilization<br>atp-icd.h5 - ATP photoemission spectra in the presence of Mg2+ cations, kinetic energy range of ICD features (publication is based on the last three entries).<br><br></p> <p>Numeric representations of the traces shown in the article's figures:<br>Figure_3-data.txt<br>Figure_5a-Mg2p.txt<br>Figure_5a-Mg2s.txt<br>Figure_5a-Mgonly.txt<br>Figure_5a-P2p.txt<br>Figure_5a-P2s.txt<br>Figure_5b.txt<br>Figure_5c.txt<br>Figure_6-ADP.txt<br>Figure_6-AMP.txt<br>Figure_6-ATP.txt<br>Figure_8a-data.txt<br>Figure_S2-Tris.txt<br>Figure_S2-Tris_with_Mg2+.txt<br>Figure_S4-data.txt.</p> <p>Version history<br>3: updated to reflect changes in Figure numbering between ArXiv-post and version published in JACS, additional Figure 5-data added<br>2: NeXus-data added<br>1: initial upload</p> <p>Contact person for questions regarding this data set: Uwe Hergenhahn, uhe@fhi.mpg.de . If you use these data for your scientific work we are curious to learn about it.</p>
17O hyperfine spectroscopy in surface chemistry and catalysis
<ul> <li><strong>Data type</strong>: Experimental spectroscopic measurements, Computer Simulation and Analysis</li> <li>Files are with filename extensions: <strong>DSC</strong>, <strong>DTA</strong>, <strong>m</strong>, <strong>opj</strong>, <strong>out</strong>, and <strong>f34</strong>.</li> <li>Information on <strong>origin of the data</strong>: <ul> <li>EPR spectroscopic measurements with filename extensions <strong>DSC</strong> and <strong>DTA</strong></li> <li>EPR spectroscopic simulation and analyses with filename extension<strong> m</strong></li> <li>cwEPR spectroscopic spectra with simulations with filename extension <strong>opj</strong></li> <li>Periodic DFT computations with(out) filename extensions <strong>out </strong>and <strong>f34 </strong>in ASCII format</li> <li>Molecular cluster DFT computations with filename extensions <strong>in</strong> and <strong>out</strong> in ASCII format</li> </ul> </li> <li>Are the data <strong>generated</strong> (e.g. by a machine) or <strong>collected</strong> (e.g. by means of a survey)? <ul> <li>X-band CW-EPR spectroscopic measurements were generated by EMX spectrometer equipped with SHQ cavity produced by Bruker.</li> <li>Q-band Pulsed-EPR spectroscopic measurements were generated by ELEXYS 580 EPR spectrophotometer equipped with SHQ cavity and ER035 M NMR gaussmeter produced by Bruker.</li> <li>Periodic DFT computations were generated using distributed parallel version of CRYSTAL17 code.</li> <li>Molecular cluster DFT computations were generated using the ORCA (v5.0.2) code.</li> </ul> </li> <li><strong>If the dataset includes multiple files that relate to each other:</strong> <ul> <li>Files in <strong>PARACAT_WP4_20230309_01_ORCA</strong> folder includes molecular cluster DFT computation inputs and outputs in ASCII format.</li> <li>Files in <strong>PARACAT_WP4_20230309_02_CRYSTAL</strong> folder includes periodic DFT computation inputs and outputs in ASCII format.</li> <li>Files in <strong>PARACAT_WP4_20230309_03_CW </strong>folder includes CW-EPR spectroscopic measurements and computer simulations/analyses, original data are in DTA/DSC formats; simulations in m format; and results plotted in opj format.</li> <li>Files in <strong>PARACAT_WP4_20230309_04_Pulse</strong> folder includes subfolders of VO/ZSM-5 and Zn/ZSM-5 that contain Pulsed-EPR spectroscopic measurements and computer simulations/analyses, original data are in DTA/DSC formats; files in m format were used to process the data.</li> </ul> </li> <li><strong>Information on</strong>: <ul> <li>specialized abbreviations: <strong>EPR</strong> – Electron Paramagnetic Resonance, <strong>CW</strong> – Continuous Wave EPR, <strong>HYSCORE </strong>– HYperfine Sublevel CORrelation spectroscopy, <strong>ENDOR</strong> – Electron Nuclear DOuble Resonance, <strong>DFT</strong> – Density Functional Theory</li> <li>definitions of variables: <strong>Magnetic field, Temperature</strong></li> <li>units of measurement: <strong>Gauss (G), K</strong></li> </ul> </li> </ul>
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