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535 results for “NMR,”
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>
A complete picture of cation dynamics in hybrid perovskite materials from solid-state NMR spectroscopy
<p> Raw, collated NMR and XRD data for the article "A Complete Picture of Cation Dynamics in Hybrid Perovskite Materials from Solid-State NMR Spectroscopy". For further details see the readme.txt file.</p>
Speciation and Structures in Pt Surface Sites Stabilized by N-Heterocyclic Carbene Ligands Revealed by DNP Enhanced Indirect-ly Detected 195Pt NMR Spectroscopic Signatures and Fingerprint Analysis
<p>Raw NMR data for the paper published under DOI: 10.1021/jacs.2c08300</p>
Solid-state NMR assignment data of TasA filaments
<p>Raw and processed solid-state NMR data of the main biofilm protein TasA from Bacillus subtilis. The CCPN 2.4.2 assignment project is contained which includes all data deposited in the BMRB under accession code 51785. Talos+ output is included as well.</p> <p>The results are presented in the publication</p> <p>Roske, Y., Lindemann, F., Diehl, A. <em>et al.</em> TapA acts as specific chaperone in TasA filament formation by strand complementation. Proc. Natl. Acad. Sci. USA <strong>17</strong>, 120 (2023). https://doi.org/10.1073/pnas.2217070120</p> <p>and my thesis</p> <p>"A Structural View on Mechanisms of Bacterial Communal Life and Toxicity" submitted to the Free University Berlin (<a href="http://dx.doi.org/10.17169/refubium-41725">http://dx.doi.org/10.17169/refubium-41725</a>).</p> <h2>Notes</h2>
Simulation data and code used for the publication in Magn. Reson. "Time-domain proton-detected local-field NMR for molecular structure determination in complex lipid membranes"
<p>Simulation data used in the publication Magn. Reson. "Time-domain proton-detected local-field NMR for molecular structure determination in complex lipid membranes". The simulation data set, and the code developed to generate such data, are included. Details in the published paper </p>
DBsimilarity of Natural Products to aid compound identification on MS and NMR pipelines, similarity networking and more
<p>DBsimilarity is proposed for organizing structure databases into Similarity Networks to assist researchers with analyzing and making sense of chemical data available. It converts SDF files into CSV files when needed, adds chemoinformatics data, constructs a MZMine custom database file and a NMRfilter candidate list of compounds for rapid dereplication of MS and 2D NMR data, calculates similarities, and constructs CSV files for Similarity Networks using Cytoscape. DBsimilarity aims to bridge chemoinformatics to laboratory-focused natural products researchers and students. </p>
Crystallinity and perfection in ethylene vitrimers probed by combined calorimetry, scattering, and time-domain NMR
<p>This Dataset comprises the raw data contained in the figures of our journal article in <em>Frontiers in Soft Matter </em>(DOI: 10.3389/frsfm.2023.1208777)<em>. </em>We provide a preprint of the article for reference to the figures and their captions, necessary to use the data. For copyright details and licensing we refer to the original article and the publisher. Here is the abstract of the article:</p> <p>The kinetics of crystallization and crystal-crystal transformations in ethylene vitrimers are studied by time-domain NMR. These vitrimers previously exhibited polymorphic transition of crystal structures, which are shown here to be distinguishable by NMR via their dipolar line widths based upon different proton densities and fast internal motions. The conditions under which the polymorphs are formed and interconvert are identified via time-resolved NMR experiments, with a focus on recrystallization after full and partial melting. DSC experiments are used to clarify an unexpected superheating effect, which challenges the determination of actual melting points. We further identify a strong memory effect in isothermal (re)crystallization. Implications of the dynamic nature of the vitrimers in relation to the kinetics of crystallization are discussed. We find that internal perfecting of crystals, enabled by the vitrimeric exchange process, can have a large effect on the DSC-detected melting enthalpy without change in overall crystallinity.</p>
Combining Solid-State NMR with Structural and Biophysical Techniques to Design Challenging Protein-Drug Conjugates
<p>Solid-state NMR spectra (DARR and NCA) of rehydrated freeze-dried free TTR and TTR in the presence of Tafamidis and Taf-PTX</p> <p>Reference citation: Combining Solid-State NMR with Structural and Biophysical Techniques to Design Challenging Protein-Drug Conjugates. Angew Chem Int Ed Engl. 2023 Jun 5:e202303202. doi: 10.1002/anie.202303202. PMID: 37276329.</p>
FTIR and NMR spectra of impurified and purified acrylonitrile (AN) (Original data)
<p>This dataset contains FTIR and NMR spectra for the successful purification of acrylonitrile (AN) monomer by a simple column technique which is related to our published paper with DOI 10.3390/polym13040660</p> <p>1. Fig. 2a FTIR non-Pure AN (httpswebbook.nist.govcgicbook.cgiID=C107131&Units=SI&Mask=80#IR-Spec)<br> 2. FTIR_ Pure AN_ Raw Data (Excel)<br> 3. SigmaPlot FTIR_ Pure AN_ Raw Data<br> 4. Pure AN_1H (1)<br> 5. Pure AN_1H (2)<br> 6. Pure AN_13C(1)<br> 7. Pure AN_13C (2)<br> 8. Non Pure AN_1H (1)<br> 9. Non Pure AN_1H (2)<br> 10. Non Pure AN_13C (1)<br> 11. Non Pure AN_13C (2)</p> <p>12. Figure (1) -A schematic diagram of a simple column's advantages versus the distillation technique's drawbacks</p> <p>13. Figure (6)- Experimental setup of monomer purification procedure</p> <p>14. Editing Figures (1) & (6)</p> <p>15. Fig. 3. Chemial Structure of AN, AA, and MeHQ</p> <p>16. Related research paper dataset</p> <p> </p> <p>In fact, As known, purification is of the utmost significance in any chemistry process. Besides, eliminating impurities enhances the quality and standard of the product. The primary method for monomer purification, like acrylonitrile (AN), is the distillation technique. However, this technique is unsafe and hard to set up or handle. A straightforward, risk-free, and low-cost method like the column technique resolves these issues. Therefore, the data will be helpful in numerous applications, especially in polymerization reactions that require the removal of inhibitors before the polymerization initiation process.</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>
NMR and structure calculation data of the TccC3 toxin from Photorhabdus luminescens
<p>NMR and structure calculation data of the protein TcART (a section of TccC3 from<em> Photorhabdus luminescens</em>) as presented in the publication</p> <p>Belyy, A., Lindemann, F., Roderer, D. <em>et al.</em> Mechanism of threonine ADP-ribosylation of F-actin by a Tc toxin. <em>Nat Commun</em> <strong>13</strong>, 4202 (2022). https://doi.org/10.1038/s41467-022-31836-w</p> <p>and my thesis</p> <p>"A Structural View on Mechanisms of Bacterial Communal Life and Toxicity" submitted to the Free University Berlin (<a href="http://dx.doi.org/10.17169/refubium-41725">http://dx.doi.org/10.17169/refubium-41725</a>).</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>
Data for Single-Scan Ultraselective NMR Experiments with Preserved Sensitivity
<p>Raw Data and pulse sequences for Single-Scan Ultraselective NMR Experiments with Preserved Sensitivity</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.
Human thymidylate synthase NMR relaxation data
Open the record for dataset details and reuse information.
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).
Desulfated iso-Glucomoringin and Glucolepigramin. NMR Data.
<p>NMR data file for compounds "Desulfated iso-Glucomoringin" and" Desulfated glucolepigramine", Bruker format.</p> <p>The Compound-d2_DS-isoGMG folder in the Compound-d2_DS-isoGMG.zip file contains 8 folders:</p> <p>2: <sup>1</sup>H (NS=8)<br> 3: COSY (<sup>1</sup>H-<sup>1</sup>H)<br> 4: TOCSY (<sup>1</sup>H-<sup>1</sup>H)<br> 5: ROESY (<sup>1</sup>H-<sup>1</sup>H)<br> 6: <sup>13</sup>C<br> 7: HSQC (<sup>13</sup>C-<sup>1</sup>H)<br> 8: HMBC (<sup>13</sup>C-<sup>1</sup>H)<br> 103: <sup>1</sup>H (NS=128)</p> <p>The Compound-d4_DS-3-OH-Bz-GL folder in the Compound-d4_DS-3-OH-Bz-GL.zip file contains 6 folders:</p> <p>1: <sup>1</sup>H<br> 2: <sup>13</sup>C<br> 3: COSY (<sup>1</sup>H-<sup>1</sup>H)<br> 4: HSQC (<sup>13</sup>C-<sup>1</sup>H)<br> 5: HMBC (<sup>13</sup>C-<sup>1</sup>H)<br> 6: ROESY (<sup>1</sup>H-<sup>1</sup>H)</p> <p>The Supplementary Information file is also included, as well as the .mol files of Compound-d2_DS-isoGMG and Compound-d4_DS-3-OH-Bz-GL</p>
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>
ScienceDex guides
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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.