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24 results for “13C NMR”
NMR data for "Rapid and simple 13C-hyperpolarization by 1H dissolution dynamic nuclear polarization followed by an in-line magnetic field inversion"
<p>Liquid-state and solid-state NMR data for "Rapid and simple 13C-hyperpolarization by 1H dissolution dynamic nuclear polarization followed by an in-line magnetic field inversion".</p> <p>The data enclosed are NMR data generated by the software Topspin by Burker Biospin. The experiments are dDNP runs that come in two parts: a solid-state and a liquid-state part.</p> <ul> <li>Experiments from 1 to 9 are reference experiments used to quantify polarization in other experiments</li> <li>Experiments 11-19, 21-29, 31-39, ... 61-69 correspond to 6 dDNP runs performed a different samples from the same batch. The numbers correspond between solid and liquid-state datasets</li> </ul> <p>The codes used to analyze the data are available at in a next upload.</p> <p>Refer to the main text of the paper and its supplementary material at 10.26434/chemrxiv-2023-6gd0l for more information.</p>
Predicted 13C NMR Chemical Shifts of Natural Products
<p>The Natural Product structures are those from the <a href="https://zenodo.org/record/5336220">COCONUTv5 database</a> .</p> <p>Predictions were obtained by means of the "Check Chemical Shifts" method from <a href="https://www.acdlabs.com/">ACD/Labs</a> C+H NMR Predictors and DB software, version 2020.1.0.</p> <p>The acd_coconut.zip archive contains a single file, acd_coconut.sdf, a collection of 2D structures from COCONUT supplemented by <sup>13</sup>C NMR chemical shifts values from ACD/Labs CNMR Predictor in verification mode.</p> <p>The file mol1.sdf describes the first compound in acd_coconut.sdf and indicates how chemical shift values are encoded.</p> <p>SDF tags related to NMR:</p> <ul> <li><CNMR_SHIFTS> for ACD/Labs DB software</li> <li><Predicted 13C shifts>, <Quaternaries>, <Tertiaries>, <Secondaries>, <Primaries> for <a href="https://sourceforge.net/projects/mixonat/">MixONat</a></li> <li><NMREDATA_ASSIGNMENT>, <NMREDATA_ORIGIN> in the style of <a href="https://nmredata.org/">NMReDATA</a></li> </ul> <p>The calculation workflow is based on tools developped <a href="https://github.com/nuzillard/KnapsackSearch/">here</a>.</p> <p>No attempt was made to change unlikely tautomers (like aliphatic iminols standing for aliphatic amides). Unlikely structures are likely associated to unlikely predicted chemical shift value sets.</p>
An assessment of acd_lotus for the structural dereplication of natural products using 13C NMR spectroscopy data.
<p> A method that relies on carbon-13 nuclear magnetic resonance (NMR) spectroscopy, elaborated in earlier works of the author's research group, requires the availability of a dedicated database that establishes relationships between chemical structures, biological and chemical taxonomy, and spectroscopy. The construction of such a database, called <a href="https://doi.org/10.5281/zenodo.6621129">acd_lotus</a>, was reported earlier and its usefulness was only illustrated by <a href="https://doi.org/10.1002/cmtd.202200054">three examples</a>. This dataset provides the results of structure searches carried out starting from 58 carbon-13 NMR data sets recorded on compounds selected in the metabolomics section of BMRB, the biological magnetic resonance bank.</p> <p>Correction in the JSON file of ascochitine.</p> <p>Addition of a CSV file according to <a href="https://doi.org/10.1186/s13321-021-00520-4">Schymanski and Bolton</a> for the description of the selected compounds.</p> <p>Better PNG drawings for compounds 28, 38, 46, and 57.</p> <p>Better PNG drawing for compounds 7 and 26.</p>
Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 13C-1H solid-state NMR and molecular dynamics simulations"
<p>Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 1H-13C solid-state NMR and molecular dynamics simulations" Langmuir 2014, 30 (2), pp 461–469 http://dx.doi.org/10.1021/la404684r</p> <p>System: 80 wt% C12E5, T=298K</p> <p>Other files available: http://dx.doi.org/10.6084/m9.figshare.861071</p>
Data for: Making 1H-1H couplings more accessible and accurate with selective 2DJ NMR experiments aided by 13C satellites
<p><sup>1</sup>H-<sup>1</sup>H coupling constants are one of the primary sources of information for NMR structural analysis. Several selective 2DJ experiments have been proposed that allow their individual measurement at pure shift resolution. However, all these experiments fail in the not uncommon case when coupled protons have very close chemical shifts. Firstly, the coupling between protons with overlapping multiplets is inaccessible due to the inability of a frequency-selective pulse to invert just one of them. Secondly, the strong coupling condition affects the accuracy of coupling measurements involving third spins. These shortcomings impose a limit on the effectiveness of state-of-the-art experiments, such as G-SERF or PSYCHEDELIC. Here, we introduce two new and complementary selective 2DJ experiments that we coin SERFBIRD and SATASERF. These experiments overcome the aforementioned issues by utilizing the <sup>13</sup>C satellite signals at natural isotope abundance, which resolve the chemical shift degeneracy. We demonstrate the utility of these experiments on the tetrasaccharide stachyose and the challenging case of norcamphor, for the latter achieving measurement of all <em>J</em><sub>HH</sub> couplings while only few were accessible with PSYCHEDELIC. The new experiments are applicable to any organic compound and will prove valuable for configurational and conformational analyses.</p> <p>This deposit contains Bruker pulse sequences of the SERFBIRD and SATASERF experiments, and the Bruker NMR experimental data. See the readme.pdf file for an overview of the latter.</p>
NMR data for Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)magnesium (17). 1H, 13C, HSQC
<p>NMP FAIRSpec example collection</p>
Dataset: Comparative analysis of 1H NMR and 1H–13C HSQC NMR metabolomics to understand the effects of medium composition in yeast growth
<p>NMR datasets used in https://doi.org/10.1021/acs.analchem.8b01196.</p> <p>In the corresponding study, we have performed a comparative chemometric analysis between untargeted <sup>1</sup>H NMR and <sup>1</sup>H-<sup>13</sup>C HSQC NMR analyses of metabolomics samples from <em>Saccharomyces cerevisiae</em> (yeast) extracts. Specifically, yeast was grown in two different liquid media and their metabolism was characterized at 8 different time-points of a 3-day period. The two media used, YPD (Yeast Peptone Dextrose) and YSC (Yeast nitrogen base Synthetic Complete), are broadly used in yeast lab routines, and results from this analysis should be of interest for improving lab methodologies involving yeast.</p>
Biogeochemical and 13C NMR data from NEON surface mineral soils
To understand controls on soil organic matter chemical composition across North America, we collected 13C NMR spectra and conducted and synthesized additional biogeochemical measurements from NEON Megapit soil samples as well as additional samples (total n = 42). This dataset supports the findings described in the associated manuscript by Hall, Ye et al. (2020).
Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 13C-1H solid-state NMR and molecular dynamics simulations"
<p>Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 1H-13C solid-state NMR and molecular dynamics simulations" Langmuir 2014, 30 (2), pp 461–469 http://dx.doi.org/10.1021/la404684r</p> <p>System: 70 wt% C12E5, T=298K</p> <p>Other files available: http://dx.doi.org/10.6084/m9.figshare.861071</p>
Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 13C-1H solid-state NMR and molecular dynamics simulations"
<p>Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 1H-13C solid-state NMR and molecular dynamics simulations" Langmuir 2014, 30 (2), pp 461–469 http://dx.doi.org/10.1021/la404684r</p> <p>System: 70 wt% C12E5, T=320K</p> <p>Other files available: http://dx.doi.org/10.6084/m9.figshare.861071</p>
Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 13C-1H solid-state NMR and molecular dynamics simulations"
<p>Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 1H-13C solid-state NMR and molecular dynamics simulations" Langmuir 2014, 30 (2), pp 461–469 http://dx.doi.org/10.1021/la404684r</p> <p>System: 70 wt% C12E5, T=333K</p> <p>Other files available: http://dx.doi.org/10.6084/m9.figshare.861071</p>
Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 13C-1H solid-state NMR and molecular dynamics simulations"
<p>Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 1H-13C solid-state NMR and molecular dynamics simulations" Langmuir 2014, 30 (2), pp 461–469 http://dx.doi.org/10.1021/la404684r</p> <p>System: 60 wt% C12E5, T=333K</p> <p>Other files available: http://dx.doi.org/10.6084/m9.figshare.861071</p>
Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 13C-1H solid-state NMR and molecular dynamics simulations"
<p>Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 1H-13C solid-state NMR and molecular dynamics simulations" Langmuir 2014, 30 (2), pp 461–469 http://dx.doi.org/10.1021/la404684r</p> <p>System: 60 wt% C12E5, T=320K</p> <p>Other files available: http://dx.doi.org/10.6084/m9.figshare.861071</p>
Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 13C-1H solid-state NMR and molecular dynamics simulations"
<p>Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 1H-13C solid-state NMR and molecular dynamics simulations" Langmuir 2014, 30 (2), pp 461–469 http://dx.doi.org/10.1021/la404684r</p> <p>System: 60 wt% C12E5, T=298K</p> <p>Other files available: http://dx.doi.org/10.6084/m9.figshare.861071</p>
Real-time influence of intracellular acidification and Na+/H+ exchanger inhibition on in-cell pyruvate metabolism in the perfused mouse heart: A 31P-NMR and hyperpolarized 13C-NMR study
<p>This dataset contains primary data for DOI: 10.1002/nbm.4993</p> <p>NMR in Biomedicine. 2023; 10;e4993</p> <p>Title: Real-time influence of intracellular acidification and Na+/H+ exchanger inhibition on in-cell pyruvate metabolism in the perfused mouse heart: A 31P-NMR and hyperpolarized 13C-NMR study</p> <p>Authors: David Shaul, Naama Lev-Cohain, Gal Sapir, Jacob Sosna, J. Moshe Gomori, Leo Joskowicz, Rachel Katz-Brull</p> <p> </p> <p>Description:</p> <p>These primary datasets contains data presented in the above publication and consist of 31P- (at thermal equilibrium) and hyperpolarized 13C-NMR spectra. </p> <p>Please consult the Archive Guide.</p>
NMR data for "13C-Formate as an Indirect Low-Temperature 1H Lineshape Polarimeter"
<p>NMR data for "13C-Formate as an Indirect Low-Temperature 1H Lineshape Polarimeter".</p> <p>The data enclosed are either NMR data generated by the software TopSpin written by Burker BioSpin or raw text files.</p> <p>The scripts used to analyze the NMR data are available in a next upload.</p> <p>Please refer to the main text of the paper for more details.</p>
Figure 3. NMR 13C in Plant metabolite 5-pentadecyl resorcinol is produced by the Amazonian fungus Penicillium sclerotiorum LM 5679
Figure 3. NMR 13C (75 MHz) spectrum of the compound produced by Penicillium sclerotiorum LM 5679.
13C NMR data for the five dissolved organic matter
Open the record for dataset details and reuse information.
Multiple solvent signal presaturation and decoupling artifact removal in 13C{1H} NMR
<p>Supplementary material to article "Multiple solvent signal presaturation and decoupling artifact removal in 13C{1H} NMR"</p>
Dataset : Boosting 1H and 13C NMR signals by orders of magnitude on a bench
<h1><strong>Spectroscopic Data DNP 1T 77K</strong></h1> <p><strong>1H DNP Juice with TEMPOL at 50mM</strong></p> <p><em>Sample : 6/2/2 DMSO-d6/H2O/D2O 200µL</em></p> <p><em>Topspin Folder : 20231102_HDNPjuice_50mM_CB</em></p> <p><em>Note : no phc1 in the data processing not to affect the integral as we have a broad signal</em></p> <ul> <li>TE : 100 / 200 / 300</li> <ul> <li>substraction of the 100 TE and 1000 BG with Topspin —> exp 1</li> <li>For 200 w BG1000 —> exp 2 proc 999</li> <li>For 300 w BG1000 —> exp 3 proc 999</li> </ul> </ul> <ul> <li>DNP : 105 / 205 / 305</li> <ul> <li>MW 28,16 GHz ± 20 MHz @ 60 kHz</li> <li>E 105 (comp to 2) : 110</li> <li>E 205 (comp to 3) : 97</li> <li>E 305 (comp to 4) : 95</li> </ul> </ul> <ul> <li>T build up with satrec : 206</li> <ul> <li>28,18 GHz no fmod</li> </ul> </ul> <p> General model:</p> <p> val(t) = a*(1-exp(-(t)/T)+d)</p> <p> Coefficients (with 95% confidence bounds):</p> <p> T = 0.5164 (0.4523, 0.5805)</p> <p> a = 0.7312 (0.6996, 0.7628)</p> <p> d = 0.3518 (0.3163, 0.3873)</p> <ul> <li>T1 : 207</li> <ul> <li>satrec experiment at TE</li> <li>General model:</li> <li> val(t) = a*(1-exp(-(t)/T)+d)</li> <li> Coefficients (with 95% confidence bounds):</li> <li> T = 0.5067 (0.4584, 0.555)</li> <li> a = 0.7826 (0.7567, 0.8085)</li> <li> d = 0.2713 (0.2458, 0.2967)</li> </ul> </ul>
ScienceDex guides
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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.