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168 results for “NMR Data”
Data from: Optimal control pulses for the 1.2 GHz (28.2 T) NMR spectrometers
<p>The ability to measure NMR spectra with a large sample volume is crucial for concentration limited biological samples in order to attain adequate signal-to-noise (S/N) ratio. The possibility to measure with a 5 mm cryoprobe is currently absent at the 1.2 GHz NMR instruments due to the exceedingly high radio frequency power demands, which is four times compared to a 600 MHz instruments. Here, we overcome the high power demands by designing optimal control (OC) pulses with up to 20 times lower power requirements than currently necessary at a 1.2 GHz spectrometer. We show that multidimensional biomolecular <span>NMR experiments constructed using these OC pulses can bestow improvement in the S/N ratio of up to 26%. With the expected power limitations of a 5 mm cryoprobe, we observe an enhancement in the S/N ratio of more than 240% using our OC sequences. This motivates the development of a cryoprobe with a larger volume than the current 3 mm cryoprobes. </span></p>
Raw Data From: "Investigating the crystallinity of hard candies prepared and stored at different temperatures with low field-NMR relaxometry"
<p><strong>Background: </strong>In this study, hard candies were produced by using sucrose, glucose syrup and water. They were cooked at different temperatures, changing from 135 to 145 °C with an interval of 2.5 °C. They were stored at different storage temperatures, which were 25, 4, -18 and -80 °C. Hard candies placed at room temperature were stored for 2 months. In order to understand the crystallization characteristics of the hard candies, time domain (TD) proton nuclear magnetic resonance (<sup>1</sup>H-NMR) parameters of longitudinal relaxation time (T<sub>1</sub>) and second moment (M<sub>2</sub>) measurements were conducted. Moisture contents of the hard candies were determined by Karl-Fischer titration. X-ray diffraction experiments were also conducted as the complementary analysis.</p> <p><strong>Results: </strong>Increasing cooking temperature increased the crystallinity and decreased the moisture content of the hard candies significantly (P ≤0.05). Furthermore, storage temperature and storage time had significant effects on the crystallinity of the hard candies (P ≤0.05). The results of T<sub>1</sub> and M<sub>2</sub> correlated with each other (r > 0.8, P ≤ 0.5) and both produced the highest value at the cooking temperature of 145 °C and storage temperature of 4 °C (P ≤ 0.05). The values of T<sub>1</sub> and M<sub>2</sub> were obtained as 245.9 ms and 13.0 × 10<sup>-8</sup> Hz<sup>2</sup>, respectively, for the cooking temperature of 145 °C and storage temperature of 4 °C.</p> <p><strong>Conclusion: </strong>This study demonstrated that the crystallinity of hard candies can be observed and examined by TD-NMR relaxometry, as an alternative to commonly used methods. © 2024 The Author(s). Journal of the Science of Food and Agriculture published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.</p>
NMR data for RG-I isolated from Arabidopsis thaliana siliques
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Data from: Optimal control pulses for the 1.2 GHz (28.2 T) NMR spectrometers
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13C NMR data for the five dissolved organic matter
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NMR raw data for: DTX3L ubiquitin ligase ubiquitinates single-stranded nucleic acids
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Solid-state NMR data for: Sequential pore functionalization in MOFs for enhanced carbon dioxide capture
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Data on the soybean infiltration process utilizing LF-NMR
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Replica exchange molecular dynamics simulation data of designed β-hairpins (implicit solvent, AMBER ff99SB-ildn-nmr)
<p>Raw REMD simulation data (protein only) of designed β-hairpins. AMBER ff99SB-ildn-nmr and implicit solvent model is used. More details can be found in this paper: </p> <p>Yunhui Ge, Brandon Kier, Niels H. Andersen and Vincent A. Voelz. <a href="https://pubs.acs.org/doi/10.1021/acs.jcim.7b00132"><em>Computational and experimental evaluation of designed beta-cap hairpins using molecular simulations and kinetic network models.</em></a> J. Chem. Inf. Model., 2017, 57 (7), pp 1609–1620</p>
NMR data in 'Ca2+-dependent release of Synaptotagmin-1 from the SNARE complex on phosphatidylinositol 4,5-bisphosphate-containing membranes' by Voleti, Jaczynska and Rizo, eLife 2020
<p>The Ca<sup>2+</sup> sensor synaptotagmin-1 and the SNARE complex cooperate to trigger neurotransmitter release. Structural studies elucidated three distinct synaptotagmin-1-SNARE complex binding modes involving 'polybasic', 'primary' and 'tripartite' interfaces of synaptotagmin-1. We investigated these interactions using NMR and fluorescence spectroscopy. Synaptotagmin-1 binds to the SNARE complex through the polybasic and primary interfaces in solution. Ca<sup>2+</sup>-free synaptotagmin-1 binds to SNARE complexes anchored on PIP<sub>2</sub>-containing nanodiscs. R398Q/R399Q and E295A/Y338W mutations at the primary interface, which strongly impair neurotransmitter release, disrupt and enhance synaptotagmin-1-SNARE complex binding, respectively. Ca<sup>2+</sup> induces tight binding of synaptotagmin-1 to PIP<sub>2</sub>-containing nanodiscs, releasing synaptotagmin-1-SNARE interactions. Specific effects of mutations in the polybasic region on Ca<sup>2+</sup>-dependent synaptotagmin-1-PIP<sub>2</sub>-membrane interactions correlate with their effects on release. Our data suggest that synaptotagmin-1 binds to the SNARE complex through the primary interface and that Ca<sup>2+</sup> releases this interaction, inducing PIP<sub>2</sub>/membrane binding and allowing cooperation between synaptotagmin-1 and the SNAREs in membrane fusion to trigger release.</p>
Predicted carbon-13 NMR data of Natural Products (PNMRNP)
<p>PNMRNP is an SDF file that reports the structure, properties and classification of 211,280 natural products.</p> <p>The starting point of this work (January 2019) was <a href="https://github.com/oolonek/ISDB/tree/master/Data/dbs">ISDB</a> which contains csv files of the UNPD data base (Gu J et al., PLOS ONE 2013, 8, e62839, doi:10.1371/journal.pone.0062839) and which are packaged with the ISDB mass spectrometry fragmentation database (Allard PM et al., <em>Anal. Chem.</em> 2016, 88, 6, 3317-3323, doi: 10.1021/acs.analchem.5b04804).</p> <p>Starting from InChI strings of compounds, 2D structures with configuration data were produced mainly from the <a href="http://www.rdkit.org">RDKit cheminformatic toolkit</a>. <a href="http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi">Pubchem</a> identifiers were searched for the compounds and used as keys to give names and synonyms to molecules. Carbon atoms in molecular structures were associated to <sup>13</sup>C NMR chemical shift values using <a href="https://nmrshiftdb.nmr.uni-koeln.de">nmrshiftdb2</a>. A three-level classification of compounds according to sub-structure presence is proposed. A compound may be classified as a terpene (level 1) as a sesquiterpene (level 2) and as an eudesmane (level 3).</p> <p>Version 2 of PNMRNP includes the classification of organic compounds according to <a href="http://classyfire.wishartlab.com">ClassyFire</a>.</p> <p>Version 3 of PNMRNP includes <sup>13</sup>C NMR chemical shifts calculated using ACD/Labs C+H NMR Predictors and DB.</p> <p> </p>
Reconciling ASPP-p53 Binding Mode Discrepancies through an Ensemble Binding Framework that Bridges Crystallography and NMR Data
<p>The trajectory of 'Reconciling ASPP-p53 Binding Mode Discrepancies through an Ensemble Binding Framework that Bridges Crystallography and NMR Data'</p>
Direct Decarboxylation of Trifluoroacetates Enabled by Iron Photocatalysis – NMR raw data
<div> <p>NMR raw data and HRMS of the compounds in the publication cited.</p> </div>
Data from: Cation identity in clay-polyelectrolyte self-assembled hydrogels: Rheological and NMR study of the polyitaconate-counterion interactions
<p>The upload contains data associated with the publication, including raw data in the original file format whenever possible. Dataset content: NMR and rheology.</p> <p>This work was financially supported by the Lead Agency bilateral a Czech-Polish project provided by the Czech Science Foundation (21-07004K) and National Science Center Poland (CEUS-UNISONO project grant no. 2020/02/Y/ST5/00021).</p>
Data from: Time-resolved, in situ MRI and NMR of polydiketoenamine (PDK) acidolysis
<p>Moving toward a circular plastics economy is a vital aspect of global resource management. Chemical recycling of plastics ensures high-value monomers can be recovered from depolymerized plastic waste, thus enabling circular manufacturing. However, to increase chemical recycling throughput in materials recovery facilities, the present understanding of polymer transport, diffusion, swelling, and heterogeneous deconstruction kinetics must be systematized to allow industrial-scale process design, spanning molecular to macroscopic regimes. To develop a framework for designing depolymerization processes, we examined acidolysis of circular polydiketoenamine (PDK) elastomers. We employed magnetic resonance to monitor spatially resolved observables in situ, then evaluated these data with a fractal method that treats nonlinear depolymerization kinetics. This approach delineated the roles played by network architecture and reaction medium on depolymerization outcomes, yielding parameters that facilitate comparisons between bulk processes. These streamlined methods to investigate polymer hydrolysis kinetics portend a general strategy for implementing chemical recycling on an industrial scale.</p>
Solid-state NMR data for the publication "Bonding of Polyethylenimine in Covalent Organic Frameworks for CO2 Capture from Air"
<p>This upload contains the solid-state NMR of COF-709 series obtained by using Bruker Avance IV NEO 400 MHz NMR instrument. The instrument used in this work was supported by the National Science Foundation under Grant No. 2018784. Per NSF requirements, the data will be publicly available at the time of publication. This dataset can be opened and processed by using MestreNova NMR or similar softwares.</p>
Data for Observation of 1H-1H J-couplings in fast magic-angle-spinning solid-state NMR spectroscopy
<p>Supporting data for Observation of 1H-1H J-couplings in fast magic-angle-spinning solid-state NMR spectroscopy.</p> <p>Raw and processed NMR data and fitting codes.</p> <p>See individual README.txt in each zip file for details.</p>
Raw NMR FID data of biotransformed phenolic xyloside by Lentinus brumalis
<p>This is NMR FID data of biotransformed phenolic xyloside by Lentinus brumalis.</p> <p>Isolation and structural elucidation of these compounds will be reported in the article titled "Uncovering detoxification enzymes diversity of wood-decaying fungi through qualitative untargeted metabolomics", which will be submitted soon.</p>
Primary data of X-ray data and NMR spectra
<p>Primary data of X-ray data and NMR spectra.</p>
Complete NMR data set for Quinidine, Nicotine and m-Xylene
<p>NMR Data set for Quinidine, Nicotine and m-Xylene at 500 MHz, 80MHz and 43 MHz</p>
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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.