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52 results for “1H 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>
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>
Automated Qualitative and Quantitative Analysis of Complex Forensic Drug Samples using 1H NMR
<p>Dataset to accompany the manuscript "Automated Qualitative and Quantitative Analysis of Complex Forensic Drug Samples using <sup>1</sup>H NMR"</p>
1H NMR spectra of commercial honey from 400 and 700 MHz spectrometers and tables with data after processing and binning
<p>Datasets contain the 1H NMR original raw spectral data (Bruker format) of commercial honey from 400 MHz and 700 MHz NMR spectrometers and Tables (.xlsx) with data after processing and binning.</p> <p> </p> <p> </p>
Maximizing Relayed 1H Hyperpolarization Transfer by Slow-Fast MAS NMR Spectroscopy
<p>NMR raw data, matlab scripts, and data related to publication: https://doi.org/10.1021/acs.jpca.4c02452.</p> <p>The raw data content is described in the README files provided within the folders.</p>
Raw data used in the manuscript titled "Metabolomic Analysis of Histological Composition Variability of High-Grade Serous Ovarian Cancer Using 1H HR MAS NMR Spectroscopy "
<p>The folder contains raw data used in the manuscript titled "Metabolomic Analysis of Histological Composition Variability of High-Grade Serous Ovarian Cancer Using <sup>1</sup>H HR MAS NMR Spectroscopy ".</p> <p> </p> <p> Raw data measured on Bruker Avance III 400 MHz NMR spectrometer:</p> <p>- 1D <sup>1</sup>H HR MAS NMR spectra (path: <em>Patient_code – Sample_code/500/fid</em>)</p> <p>- 2D <sup>1</sup>H-<sup>1</sup>H J-resolved HR MAS NMR spectra (path: <em>Patient_code – Sample_code/600/ser</em>).</p> <p> </p> <p>Metadata is included in <em>Metadata.xlsx</em> file.</p> <p>Each sample is described with the following parameters:</p> <p>- patient code (after anonymization),</p> <p>- sample code (the label <em>l</em> or <em>r</em> denotes the <em>left</em> or <em>right</em> ovary in patients from whom samples were obtained bilaterally),</p> <p>- sample weight,</p> <p>- clinic-pathological parameters (such as: age, BMI, menopausal status, diagnosis, FIGO stage),</p> <p>- percentage tissue content obtained from histopathological analysis after HR MAS NMR studies (cancer cells, epithelial compartment within benign tumors, necrosis, inflammation, fibrosis, calcification, normal ovary, vessels, fatty tissue).</p> <p> </p> <p>Some samples were considered representative of particular tissue components:</p> <p>- cancer (HGSOC) compartment,</p> <p>- fibrotic stroma within malignant (HGSOC) tumors,</p> <p>- fibrotic stroma within benign tumors,</p> <p>- normal ovary tissue (the samples collected from the control group),</p> <p>- normal ovary tissue (the samples collected from the cancer patients),</p> <p>- necrosis,</p> <p>- non-tumoral fibrous tissue / fibrous tumor capsule (obtained from the patients with benign non-neoplastic lesions)</p> <p>- corpus albicans</p> <p>The assignment of the samples to these categories is indicated in the column <em>Tissue components.</em></p> <p><em> </em></p> <p>The samples classified as outliers in PCA model 1 are indicated in the column <em>Outliers</em>.</p> <p>The samples included in multivariate models are indicted in the columns: <em>PCA 2, PCA 3, PCA 4, PCA 5, PCA 5a, PCA 6, OPLS-DA 1, OPLS-DA 2, OPLS-DA 3, OPLS-DA 4, OPLS-DA 5, OPLS-DA 6 and OPLSR.</em></p> <p><em> </em></p>
Dataset: 1H NMR metabolomic study of auxotrophic starvation in yeast using Multivariate Curve Resolution-Alternating Least Squares for Pathway Analysis
<p>This dataset contains the set of 1H NMR data used in https://doi.org/10.1038/srep30982.</p> <p>Yeast was grown in five different liquid media and their metabolism was characterized at 6 different time-points during 24 h.</p> <p>The media used were YSC (Yeast nitrogen base Synthetic Complete) and four Drop-Out (DM) medium that do not contain one of the following nutrients (L-histidine, L-leucine, L-methionine and uracil). Since the used yeast strain does not encode in its genome some genes relative to the biosynthesis of these four nutrients, some gene de-regulations process will occur, detectable at the metabolome level.</p> <p>In this study, we have characterized the metabolome using <sup>1</sup>H NMR spectroscopy, detecting more than 40 metabolites, and the evolution of this metabolome along the measured time-points was described by application of PCA, ASCA and MCR-ALS chemometric methods.</p>
Dataset: A quantitative 1H NMR approach for evaluating the metabolic response of Saccharomyces cerevisiae to mild heat stress
<p>In this study, the effect of growth temperature on the yeast (<em>Saccharomyces cerevisiae</em>) metabolome has been analyzed by one-dimensional proton NMR spectroscopy (<sup>1</sup>H NMR).</p> <p>Yeast cells were grown either at 30 or 37°C. A non-targeted chemometric evaluation of the spectra was performed in order to detect potential biomarkers. Moreover, an exhaustive assignment for most of the detected NMR signals was carried out, corresponding to 38 identified metabolites. Resonances from these identified metabolites were integrated, and univariate and multivariate data analyses were applied on the matrices of these relative concentrations. Observed changes in metabolite concentrations were consistent with the expected process of temperature acclimation, showing alterations in amino acid cellular pools, nucleotide metabolism and lipid composition.</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>
Selected BMRB 1D 1H NMR data and physical chemistry values compiled from literature
<p>This dataset contains a collection of a few 1D 1H nuclear magnetic resonance (NMR) spectroscopy experiment data from the Biological Magnetic Resonance Data Bank (BMRB). I collected them for reference on Zenodo because the BMRB in recent years have switched servers and adopted new web APIs, and I want to have this data in a data archive for ease of reproducing the results in my work. Please cite (doi: 10.1093/nar/gkac1050) if you use the BMRB data from this dataset, or consider downloading from their website.</p> <p>This dataset also contains my compiled lists of physical chemistry NMR parameters (chemical shift, J-coupling) from literature and public domain sources for select compounds. One source is the Guided Ideographic Spin System Model Optimization (GISSMO) website, which is based on (DOI: 10.1021/acs.analchem.7b02884) and (DOI: 10.1021/acs.analchem.8b02660). Another source I used is (DOI: 10.1002/nbm.3336). Please cite these sources in addition to this dataset if you use any of the physical chemistry information in this dataset. See the read me file for the format details.</p> <p>I do not guarantee the accuracy of any of the data in this dataset.</p>
Structural Characterization of amphiphilic co-networks in selective and non-selective solvents using 1H-NMR and SAXS
<p>We investigate structural properties of model amphiphilic co-networks made by heterocomplementary end-linking of tetra-PEG tetra-PCL star polymers in selective and non-selective solvent using small-angle X-ray scattering, NMR diffusometry and double-quantum magic-angle spinning (DQ MAS) NMR techniques.<br><br>Here, the data used is made accessible</p>
1H NMR based metabolomics from: <em>Citrus sinensis</em> leaves in response to Diaphorina citri infestation and Huanglongbing disease
Open the record for dataset details and reuse information.
Dataset for NMR quadrature echo and T1 saturation recovery pulse sequences underlying the publication 'On the quantification of solid phases in hydrated cement paste by 1H nuclear magnetic resonance relaxometry'
<p>This record comprises the datasets of combined 1H NMR quadrature echo and T1 saturation recovery pulse sequences underlying the publication “On the quantification of solid phases in hydrated cement paste by 1H nuclear magnetic resonance relaxometry” by Robert Schulte Holthausen & Peter J. McDonald, Cement and Concrete Research, https://doi.org/10.1016/j.cemconres.2020.106095.</p> <p><br> In this work different solid phases, important to cement paste hydration, are investigated with low-field bench top 1H nuclear magnetic resonance with a view to developing an alternate characterisation methodology that requires minimal invasive or destructive sample preparation.</p> <p><br> A combination of the well-established quadrature echo pulse sequence with variable pulse gap together with a T1 saturation recovery quadrature echo pulse sequence is used.</p>
The zebra mussel (Dreissena polymorpha) as a model organism for ecotoxicological studies: a prior 1H NMR spectrum interpretation of a whole body extract for metabolism monitoring.
<p>NMR data of the zebra mussel <em>Dreissena polymorpha</em> whole body polar extract metabolome</p> <p>- 1D <sup>1</sup>H annotated spectrum - 600 MHz</p> <p>- 2D <sup>1</sup>H-<sup>1</sup>H JRES spectrum - 600 MHz</p> <p>- 2D<sup>1</sup>H-<sup>1</sup>H COSY spectrum - 600 MHz</p> <p>- 2D<sup>1</sup>H-<sup>1</sup>H TOCSY spectrum - 600 MHz</p> <p>- 2D<sup>1</sup>H-<sup>13</sup>C HSQC spectrum - 600 MHz</p> <p>- 2D<sup>1</sup>H-<sup>13</sup>C HSQC spectrum - 800 MHz</p> <p>- 2D<sup>1</sup>H-<sup>31</sup>P HSQC spectrum - 800 MHz</p> <p>- <sup>1</sup>H annotated spectrum description tables (.xlsx)</p> <p>- Instructions for data visualization in Topspin</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=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>
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Allen Brain Atlas
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DANDI Archive for NWB datasets
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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.