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168 results for “NMR Data”
Raw data for "Modular Pulse Program Generation for NMR Supersequences"
<p>Raw data for the paper <em>Modular Pulse Program Generation for NMR Supersequences</em>, which accompanies the GENESIS website for automatic generation of NOAH pulse programmes.</p> <p>Please note that this contains data only, not any of the accompanying figures. The same datasets may alternatively be downloaded from GitHub, if preferred: https://github.com/yongrenjie/genesis-paper/releases/tag/final-revision</p> <ul> <li>For the figures, and the scripts used to generate them, please see https://github.com/yongrenjie/genesis-paper (the repository readme contains detailed instructions on reproducing the figures)</li> <li>For the GENESIS source code and a LaTeX version of the paper itself, please see https://github.com/yongrenjie/genesis</li> <li>For the GENESIS website itself, please see https://nmr-genesis.co.uk</li> </ul>
NMR data of Lanostane Type Triterpenoids isolated from Leplaea mayombensis
<p>This folder contains NMR datasets of new compounds described in the publication<em> </em>entitled: <strong>Antiplasmodial and Cytotoxic Activity of Lanostane Type Triterpenoids isolated from <em>Leplaea mayombensis</em></strong></p> <p> </p> <p>NMR processing : Topspin 4.1.13</p> <p> </p>
Data for: Nawrocka et al., Variable-temperature NMR spectroscopy for metabolite identification in biological materials, RSC Adv., 2021, 11, 35321, DOI: 10.1039/d1ra05626c
<p>Raw NMR spectrometer data (Varian/Agilent format) for the paper Nawrocka et al., Variable-temperature NMR spectroscopy for metabolite identification in biological materials, RSC Adv., 2021, 11, 35321, DOI: 10.1039/d1ra05626c</p> <p>Includes variable-temperature series for artificial and natural mixtures of metabolites and spectra of separate metabolites.</p>
Human thymidylate synthase NMR relaxation data
<p>Table of intensities of NMR signals of human thymidylate synthase in multiple bound forms from several NMR relaxation experiments. Bound forms studied include apo, dUMP (substrate) bound, TMP (product) bound, as well as apo and dUMP bound N-terminal truncation. Experiments include methyl 13C MQ and SQ CPMG, CHD2 methyl 13C CEST, CHD2 methyl 2H R2, solvent PRE, backbone amide RDC, and 15N relaxation. Details of the data collection can be found in the associated publication.</p>
Supporting data for manuscript describing Slice and Dice method to measure NMR relaxation with nested experiments
<p>This is a supporting dataset for the manuscript "Slice and Dice: Nested Spin-lattice Relaxation Measurements" by W. Trent Franks, Jacqueline Tognetti and Józef R. Lewandowski.</p> <ul> <li><strong>NMR_data.zip : </strong>Raw NMR data in the Bruker format for the experiments presented in the manuscript. The file expands to a directory called "Raw NMR Data" that contains: <ul> <li>ReadMe_NMR_data.txt - describing the datasets included in the file.</li> <li>Record 1: <sup>13</sup>C<sup><span class="math-tex">\(^\alpha\)</span></sup> individual experiment. Pulse program name: hRCH_CT1</li> <li>Record 2: <sup>13</sup>C' individual experiment. Pulse program name: hCOcaH_SP_T1</li> <li>Record 3: <sup>15</sup>N individual experiment. Pulse program name: hRNH_NT1b</li> <li>Record 10: <sup>13</sup>C<span class="math-tex">\(^\alpha\)</span> + <sup>13</sup>C' + <sup>15</sup>N Slice & Dice experiment. Pulse program name: hR[COca,Ca,N]Ha_T10818 corresponding to the final sequence: hR[N,COca,Ca]HR_T1</li> </ul> </li> <li><strong>Pulse_program.zip</strong>: The pulse program and include file for the Slice and Dice experiment described in the manuscript. The pulse program in Bruker format (war.hR[COca,Ca,N]H_T1 - this is a text file that can be opened with any text editor) was tested on a Bruker Avance III HD console. Both the pulse program file, war.hR[COca,Ca,N]H_T1, and include file, HCN_defs.incl, need to be placed in the pulse program directory (/opt/topspinXX/exp/stan/nmr/lists/pp/user where XX is replaced with the version of Topspin). The file expands to a directory "Pulse_program_incl" that contains: <ul> <li>war.hR[COca,Ca,N]H_T1 - pulse program</li> <li>HCN_defs.incl - include file</li> <li>ReadMe_SliceDice_pp.txt - details on how to set up the experiment.</li> </ul> </li> <li><strong>HowToProcessSliceAndDice.pdf</strong> : Instructions on how to process Slice and Dice experiment in Topspin.</li> <li><strong>MultiR1list.zip: </strong>A program written in Python 3 required to calculate delay lists for the nested experiment to be included in the pulse program. The file expands to a directory MultiT1list directory that contains: <ul> <li>MultiT1list.py - the program</li> <li>ReadMe_MultiT1list.txt - instructions on how to use the program</li> </ul> </li> <li><strong>SNDProcguide.py.zip</strong>: A program written in Python 2 (SNDProcguideV2.py), which generates macro for processing and sorting 2D planes in Topspin. The script also provides some tips on setting parameters for different 2Ds and sorted lists of relaxation delays. Example output of the script is also included. The parameters in the script are set for the supplied example data.</li> <li><strong>HowToProcess.mp4</strong> - a video working through an example of processing Slice and Dice data.</li> </ul> <p> </p> <p> </p>
Supplementary data: A machine learning approach for dynamical modelling of Al distributions in zeolites via 23Na/27Al solid-state NMR
<p><strong>Content:</strong></p> <p>This dataset provides supplementary data to "A machine learning approach for dynamical modelling of Al distributions in zeolites via 23Na/27Al solid-state NMR". It contains trained Neural Network Potentials (NNP), energy and force data used for accuracy evaluation of the NNPs. Energy and forces are stored as ASE trajectory files (traj), readable by the <a href="https://wiki.fysik.dtu.dk/ase/index.html">Atomic Simulation Environment </a>(ASE). In addition, this repository contains the generated training database with DFT (SCAN+D3(BJ)) energies and forces as SchNetPack1.0 database (SiAlOHNa.db) file readable by ASE and <a href="https://github.com/atomistic-machine-learning/schnetpack/tree/schnetpack1.0">SchNetPack version 1.0</a>. Also, the structure files used to calculate NMR properties are involved.</p> <ul> <li>"nnps.zip" - (pytorch) NNP model files (compatible with <a href="https://github.com/atomistic-machine-learning/schnetpack/tree/schnetpack1.0">SchNetPack version 1.0</a>)</li> <li>"SiAlOHNa.db" - DFT (SCAN+D3(BJ)) training database as SchNetPack1.0 database file readable by ASE and <a href="https://github.com/atomistic-machine-learning/schnetpack/tree/schnetpack1.0">SchNetPack version 1.0</a></li> <li>"error_stats.zip" - traj files storing energies/forces at the DFT (SCAN+D3(BJ)) and NNP level for all test simulations to calcuate energy/force errors</li> <li>"Structures_CHA17.zip" - the structures files of CHA(17). </li> </ul>
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>
Concise Synthesis of Pseudane IX, its N-Oxide and Novel Carboxamide Analogs with Antibacterial Activity - NMR Data
<p>This archive contains raw 1H/13C FIDs and associated data in Bruker-specific format that can be viewed with Bruker’s TopSpin or other appropriate NMR processing software. The subfolders are named in accordance with the compound numbering in the associated research paper (Concise Synthesis of Pseudane IX, its N-Oxide and Novel Carboxamide Analogs with Antibacterial Activity).</p> <p>Correspondence: angelov@uni-plovdiv.bg</p>
NMR, HPLC and HRMS data - General Cyclopropane Assembly via Enantioselective Transfer of a Redox-Active Carbene to Aliphatic Olefins
<p>Raw data for the article with the same title.</p> <p>ChemRxiv pre-print (<a href="https://doi.org/10.26434/chemrxiv.7436795">https://doi.org/10.26434/chemrxiv.7436795</a>)</p>
Enantioselective Assembly of Congested Cyclopropanes using Redox-Active Aryldiazoacetates - NMR, HRMS and X-ray Raw Data
<p>NMR, HRMS and single crystal X-ray diffraction raw data for the compounds in the manuscript ACS Catalysis 2019, DOI: <a href="https://doi.org/10.1021/acscatal.9b02615">https://doi.org/10.1021/acscatal.9b02615</a></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>
Raw data and figures for "Increasing Sensitivity and Versatility in NMR Supersequences with New HSQC-based Modules"
<p>Datasets, pulse programmes, processing scripts, and figures for the publication "Increasing Sensitivity and Versatility in NMR Supersequences with New HSQC-based Modules" (J. Magn. Reson., accepted, 2021).</p> <p>Please see the README.txt file for more information.</p> <p>If you are only interested in pulse programmes and processing scripts, then this dataset will likely be too big for your liking (it is ca. 9 GB because there is a lot of 2D data). You can download the pulse programmes and processing scripts from the Bruker User Library https://www.bruker.com/en/services/bruker-user-library.html.</p> <p><strong>Changelog</strong></p> <p>v1.0.1: some quality of life improvements to the Python NUS script to stop it from being accidentally used on old pulse programmes.</p> <p>v1.0.2: fixed a bug in the v1.0.1 Python script. It now also resets FnTYPE in case the user has changed it.</p>
NMR data of alkaloids from Urceolina peruviana
<p>This archive provides the description of the NMR data recorded for 13 alkaloids identified in an extract of the bulb of the South American plant <em>Urceolina peruviana</em> (C. Presl) J.F. Macbr (Amaryllidaceae):</p> <p>Tazettine <strong>1</strong><br> Albomaculine <strong>2</strong><br> Haemanthamine <strong>3</strong><br> Crinine <strong>4</strong><br> Trisphaeridine <strong>5</strong><br> 3-Epimacronine <strong>6</strong><br> 3-Methoxy-8,9-methylenedioxy-3,4-dihydrophenanthridine <strong>7</strong><br> Crinine acetate <strong>8</strong><br> 6α-Hydroxybuphanisine <strong>9</strong><br> Nerinine <strong>10</strong><br> Pretazettine(6β-OH) <strong>11A</strong><br> Pretazettine(6α-OH) <strong>11B</strong><br> 6-Dehydroxy-6-acetamido-nerinine <strong>12</strong></p> <p>See the README.txt file for more details.</p> <p> </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>
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>
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>
Human thymidylate synthase NMR relaxation data
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