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34 results for “NMR raw data”
Coriander fruits different developmental stages NMR raw data
<p>Coriander fruits at different developmental stages NMR raw data</p>
Labile Carbon Triggers Microbial Priming of Deep Peat Carbon Breakdown Unveiled by Coupled DNA SIP-Metabolomics : NMR raw data
<p>METHODS:</p> <p>180 µL of each DOM sample (two depths, 3 treatments (control, labeled glucose, unlabeled glucose,) and 6 times points (7, 14, 28, 42, 56, and 70 days); n=36) were combined with 2,2-dimethyl-2-silapentane- 5-sulfonate-d6 (DSS-d6) in D2O (20 µL, 5 mM) and thoroughly mixed prior to transfer to 3mm NMR tubes. NMR spectra were acquired on a Varian 600 MHz VNMRS spectrometer equipped with a 5-mm triple-resonance (HCN) cold probe at a regulated temperature of 298K. The 90° 1H pulse was calibrated prior to the measurement of each sample. The one-dimensional (1D) 1H spectra were acquired using a nuclear Overhauser effect spectroscopy (NOESY) pulse sequence with a spectral width of 12 ppm and 512 transients. The NOESY mixing time was 100ms, and the acquisition time was 4s, followed by a relaxation delay of 1.5s during which pre-saturation of the water signal was applied. Time-domain free induction decays (57,472 total points) were zero filled to 131,072 total points prior to Fourier transform. Chemical shifts were referenced to the 1H methyl signal in DSS-d6 at 0 ppm. The 1D 1H spectra were manually processed, assigned metabolite identification, and quantified using Chenomx NMR Suite 8.3. Metabolite identification was based on matching the chemical shift, J-coupling, and the intensity of experimental signals to compound signals in the Chenomx and custom in-house databases. Quantification was based on fitted metabolite signals relative to the internal standard (DSS-d6). Signal-to-noise ratios (S/N) were measured using MestReNova 14 with the limit of quantification equal to an S/N of 10 and the limit of detection equal to an S/N of 3. 13C labeling was assessed by 13C satellite analysis from the 1D spectra described above or from a 1D-(13C-edited) HSQC experiment. In several cases further corroboration of metabolite identity was made using standard 2-D experiments such as 1H / 13C - heteronuclear correlation (HSQC) experiments or 2-D 1H/ 1H Total Correlation spectroscopy (TOCSY).</p> <p> </p> <p>FUNDING:</p> <p>This research was supported by U.S. Department of Energy Office of Science, Office of Biological and Environmental Research (BER), grant no. DE-SC0023297.</p>
SiCO NMR-raw data
<p><em><span>Raw data of the <sup>13</sup>C and <sup>29</sup>Si NMR for the SiCO material with results published in ChemSusChem: “E. Šić, J. Rohrer, E. I. Ricohermoso, K. Albe, E. Ionescu, R. Riedel, H. Breitzke, T. Gutmann, G. Buntkowsky, ChemSusChem 2023, 16, e202202241.</span></em></p> <p><em><span><a href="https://simba-h2020.eu/">Homepage - SIMBA (simba-h2020.eu)</a></span></em></p>
SiCN NMR raw data
<p><em><span>Raw data for the ex-situ NMR data for NaF, SiCN (at both 7T and 14T) and in-situ NMR of Na | NaPF6 | SiCN) used for publication in Batteries & Supercaps: E. Šić, M. Melzi d'Eril, K. Schutjajew, M. J. Graczyk-Zajac, H. Breitzke, R. Riedel, M. Oschatz, T. Gutmann, G. Buntkowsky, Batteries & Supercaps 2022, 5, e202200066.</span></em></p> <p><em><span><a href="https://simba-h2020.eu/">Homepage - SIMBA (simba-h2020.eu)</a></span></em></p>
Raw NMR FID Data for Iodide Enhanced the Production of Pseurotin D over Pseurotin A by Inverting the Preference of SN2 versus SN2′ Competition in the Last Non-Enzymatic Biosynthetic Step
<p>This is a NMR FID data for manuscript titled "Iodide Enhanced the Production of Pseurotin D over Pseurotin A by Inverting the Preference of SN2 versus SN2′ Competition in the Last Non-Enzymatic Biosynthetic Step", which is currently under review.</p>
Theory and simulations of homonuclear three-spin systems in rotating solids NMR Raw Data
<p><strong>The NMR raw data is in both jcamp and topspin format. The data folders are separated in experimental and simulation folders.</strong></p> <p><strong>Folders containing all the simulated MAS spectra acquired at variable MAS rates for two-spin systems single crystal for Figures 2, 5 and 6: </strong>(topspin format)</p> <p> </p> <p>1) two_spin_different_alphas_and_betas_sc (Figure 2)</p> <p>2) two_spin_different_alphas_and_betas_sc_increase_chemdiff (Figure 5)</p> <p>3) two_spin_different_alphas_and_betas_sc_increase_dipolar (Figure 6)</p> <p>4) mas_slowintermediate_regime_chemdiff (Figure S6)</p> <p>5) mas_slowtointermed_regime_mas (Figure S7)</p> <p> </p> <p><strong>Folders containing all the simulated MAS spectra acquired at variable MAS rates for two-spin systems single crystal for Figures 2, 5 and 6: </strong>(jcamp format)</p> <p> </p> <p>1) two_spin_different_alphas_and_betas_sc_jcamp (Figure 2)</p> <p>2) two_spin_different_alphas_and_betas_sc_increase_chemdiff_jcamp (Figure 5)</p> <p>3) two_spin_different_alphas_and_betas_sc_increase_dipolar_jcamp (Figure 6)</p> <p>4) mas_slowintermediate_regime_chemdiff_jcamp (Figure S6)</p> <p>5) mas_slowtointermed_regime_mas_jcamp (Figure S7)</p> <p> </p> <p><strong>Folders containing all the simulated MAS spectra acquired at variable MAS rates for three-spin single crystal systems for Figure 7: </strong>(topspin format)</p> <p> </p> <p>1) three_spin_different_alphas_and_betas_sc</p> <p> </p> <p><strong>Folders containing all the simulated MAS spectra acquired at variable MAS rates for three-spin single crystal systems for Figure 7: </strong>(jcamp format)</p> <p> </p> <p>1) three_spin_different_alphas_and_betas_sc_jcamp</p> <p> </p> <p> </p> <p><strong>Folders containing all the simulated MAS spectra acquired at variable MAS rates for two-spin and three-spin powder systems for Figure 10, 11 and 12: </strong>(topspin format)</p> <p> </p> <p>1) two_spin_different_alphas_and_betas_rep_2ang_200pts_sph</p> <p>2) three_spin_powder_800pts</p> <p> </p> <p><strong>Folders containing all the simulated MAS spectra acquired at variable MAS rates for two-spin and three-spin powder systems for Figure 10, 11 and 12: </strong>(camp format)</p> <p> </p> <p>1) two_spin_different_alphas_and_betas_rep_2ang_200pts_sph_jcamp</p> <p>2) three_spin_powder_800pts_jcamp</p> <p> </p> <p> </p> <p><strong>Folders contains all the experimental echo MAS spectra acquired at variable MAS rates and used for Figures 13 and 14: </strong>(topspin format)</p> <p> </p> <p>1) tyrosine_vt</p> <p>2) tyrosine_vmas</p> <p>3) thymol_vmas</p> <p>4) aspala_vmas</p> <p> </p> <p><strong>Folders contains all the experimental echo MAS spectra acquired at variable MAS rates and used for Figures 13 and 14: </strong>(camp format)</p> <p> </p> <p>1) tyrosine_vt_jcamp</p> <p>2) tyrosine_vmas_jcamp</p> <p>3) thymol_vmas_jcamp</p> <p>4) aspala_vmas_jcamp</p> <p> </p> <p> </p> <p> </p> <p><strong>Folder containing MATLAB codes: </strong></p> <p> </p> <p>1) two_spins_numerical.m (numerical simulation for two-spin systems for single crystal and powder)</p> <p>2) three_spins_numerical.m (numerical simulation for three-spin systems for single crystal and powder)</p> <p>3) AHT_2spinsb.nb (integration to third order of the average two-spin Hamiltonian and the simulation routine of 1H spectra of the resulting average Hamiltonian)</p> <p>4) AHT_3spins.nb (integration to third order of the average three-spin Hamiltonian and the simulation routine of 1H spectra of the resulting average Hamiltonian)</p> <p>5) AHT3spins_terms_and_simulation.nb (List of the all terms of the average Hamiltonian to third order of three-spin, simulation routine and eigenvalue calculation example of the resulting average Hamiltonian)</p>
Raw NMR FID data of phthalides from the endolichenic Arthrinium sp. EL000127
<p> This is a NMR FID data of phthalides isolated from endolichenic <em>Arthrinium</em> sp. EL000127.</p> <p>Isolation and structural elucidation of these compounds will be reported in the article titled "Phthalides isolated from the endolichenic <em>Arthrinium </em>sp. EL000127 of <em>Arthrinium</em> sp. exhibit anti-angiogenic activity"</p>
Raw NMR data for the article "Photochemical [2+2] Cycloaddition of Alkynyl Boronates"
<p>Raw NMR data for the article "Photochemical [2+2] Cycloaddition of Alkynyl Boronates" published in Chemistry A European Journal, DOI: </p> <p><a href="https://doi.org/10.1002/chem.202301650">https://doi.org/10.1002/chem.202301650</a></p> <p>The number of the folders either correspond to compounds numbers in the article or the name of the folder is self-describing. All details concerning conditions and equipment for measurements can be found in the supporting information of the article.</p>
Raw NMR Data for Accelerated Acquisition of Wideline Solid-State NMR Spectra of Spin 3/2 Nuclei by Frequency-Stepped Indirect Detection Experiments
<p>Raw NMR data in Bruker Topspin format and SIMPSON simulation files are provided for all main text Figures. </p>
Raw NMR data for Structural Studies of Alloyed and Nanoparticulate Transition Metal Dichalcogenides by Selenium-77 Solid-State Nuclear Magnetic Resonance Spectroscopy
<p>Raw NMR data for main text figures.</p>
NMR and HRMS raw data for "Metabolite annotation from knowns to unknowns through knowledge-guided multi-layer metabolic networking"
<p>Raw NMR data and HRMS data for synthesized compounds</p>
Collective Asymmetric Synthesis of Thiosilvatins: raw NMR data
<p>Raw fid files containing NMR data. The files are compressed as a single file in .zip format.</p>
Raw Data of GC, NMR and cell tests
<p>Raw data of GC measurements, NMR measurements and half cell testings</p>
Raw NMR Data for Catalytic Amide Activation with Thermally Stable Molybdenum(VI) Dioxide Complexes
<p>Raw NMR data for Catalytic Amide Activation with Thermally Stable Molybdenum(VI) Dioxide Complexes</p>
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International Brain Laboratory public data
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OpenNeuro
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