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52 results for “1H NMR”
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>
1H NMR Data of Commercial Honey Analysed by 400 and 700 MHz Spectrometers
<p>Datasets (*.xlsx) contain the 1H NMR Raw (.fid) and Binning data (.xlsx) of commercial honey analysed using 400 MHz and 700 MHz NMR spectrometers</p>
NMR assignment of methyl groups in solid-state using 1H-detection and fast MAS - NMR raw and processed data
<p>This data set contains raw NMR data in Bruker format for experimental series on (1) 2,3-13C-labelled microcrystalline alanine, (2) U-13C,15N-labelled N-fomylated microcrystalline tripeptide Met-Leu-Phe, and (3,4) two differently labelled (ILV-C4 and ILV-C5) microcrystalline chicken-alpha-spectrin SH3 domain. Measurements were performed at 14.4 T and 55.5 kHz MAS (alanine), 18.8 T and 55.5 and 98 kHz MAS (fMLF), 23.5 T and 55.5 kHz (SH3 C5), 18.8T and 55.5 and 94.5 kHz MAS (SH3 C5) and 18.8T and 55.5 and 94.5 kHz MAS (SH3 C4). The data set also contains Fourier processed data (spectra) in UCSF format, Sparky project, save and peak list files. Pulse programs for Bruker spectrometers are provided. The data set is complemented with SIMPSON scripts for simulation of spin dynamics under aformentioned conditions.</p>
1H-NMR acquisition data of different developmental stages of Coriander fruits
<p>This is the raw 1H-NMR acquisition data acquired with 400 MHz, Bruker Broad Band NMR Spectrometer. </p>
1H HRMAS NMR ERETIC-CPMG dataset for survival analysis and pathological classification of gliomas
<p>This repository contains the raw ERETIC-CPMG HRMAS NMR data to reproduce the results reported in the following preprint: PiDeeL: Pathway-informed deep learning model for survival analysis and pathological classification of gliomas</p> <p>The FID spectra can be found under the FID_Samples directory. The pathological classification and survival analysis labels can be found in the Dataset_Labels.xlsx file.</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>
Attempted Synthesis of the Pseudomonas aeruginosa Metabolite 2-Benzyl-4(1H)-quinolone and Formation of 3-Methylamino-2-(2-nitrobenzoyl)-4H-naphthalen-1-one as an Unexpected Product - 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 (Attempted Synthesis of the Pseudomonas aeruginosa Metabolite 2-Benzyl-4(1H)-quinolone and Formation of 3-Methylamino-2-(2-nitrobenzoyl)-4H-naphthalen-1-one as an Unexpected Product).</p> <p>Correspondence: angelov@uni-plovdiv.bg</p> <p> </p>
Data for "Optically Enhanced Solid-State 1H NMR Spectroscopy"
<p>Raw 1H NMR and photo-CIDNP-enhanced NMR data for "Optically Enhanced Solid-State 1H NMR Spectroscopy". A Mathematica notebook for data processing is also included.</p>
Barriers to Resolution in 1H NMR of Rotating Solids
<p><strong>The NMR raw data is in both jcamp and topspin format. The data folders are separated according to the samples.</strong></p> <p>For the 2MeIm (2-methylimidazole) spectra:</p> <p>- dilution and deuteration tests with 1D, CP, HETCOR and DQ/SQ</p> <p>For the HMB (hexamethylbenzene) spectra:</p> <p>- dilution tests with 1D, CP, HETCOR and DQ/SQ</p> <p>- variable MAS dataset for 1D, T2' and DQ/SQ</p> <p>For the ZIF-8 (zeolitic imidazolate framework) spectra:</p> <p>- dilution tests with 1D, CP, HETCOR and DQ/SQ</p> <p>- variable MAS dataset for T2' (the variable 1D spectra correspond to the first increment of the T2' experiment) and DQ/SQ</p> <p>For the L-Tyrosine.HCl spectra:</p> <p>- variable MAS dataset for 1D, T2' and DQ/SQ</p> <p>For the PS (polystyrene) spectra:</p> <p>- variable MAS dataset for 1D, T2' and DQ/SQ</p> <p><strong>Matlab scripts:</strong></p> <p>- rmseval_conv_1pe (peak fitting script to a voigt function type)</p> <p>- rmseval_gls_1pe (peak fitting script to a GLS function type)</p> <p>- conv_2d_simu_clean_2023 (simulation of 2D peaks with Gaussian, Tilted Gaussian and Lorentzian shapes)</p> <p>- fitting_hmb_antidiag_scaled_2023 (example with HMB data to extract the antidiagonal from a DQ/SQ spectrum and fit to GLS or Voigt)</p> <p> </p>
Homonuclear Decoupling in 1H NMR of Solids by Remote Correlation
<p>Experimental and simulated data for the article ''Homonuclear Decoupling in 1H NMR of Solids by Remote Correlation'' published in Angewandte Chemie.</p> <p>Read the readme.rtf file for more information.</p> <p> </p>
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 for "Sorption, anomalous water transport and dynamic porosity in cement paste: A spatially localised 1H NMR relaxation study and a proposed mechanism"
<p>This record is the dataset for Figures 4, 5, 6, 7, 8 and 9 in the journal article "Sorption, anomalous water transport and dynamic porosity in cement paste: A spatially localised 1H NMR relaxation study and a proposed mechanism" published in Cement and Concrete Research, Volume 133, July 2020, 106045, https://doi.org/10.1016/j.cemconres.2020.106045.</p> <p>Abstract: The link between anomalous water sorption and dynamic porosity in cement pastes is explored using spatially resolved GARField1H nuclear magnetic resonance (NMR) relaxation analysis. A model is developed in which the effective capillary diffusion coefficient is dependent on the instantaneous pore size distribution. This and earlier data show changes in pore size distribution resultant from changes in saturation that do not occur instantaneously with changes in degree of saturation. Therefore, it is assumed that the pore size distribution is always relaxing exponentially towards a (saturation dependent) equilibrium. It follows that the diffusivity is sample history (i.e. time) dependent as well as saturation dependent. This is sufficient to explain anomalies in rapid capillary water sorption. The same concepts are applied to slow drying. In this case, porosity changes occur on a timescale much shorter than drying so the system is always in dynamic equilibrium and anomalies are therefore not seen.</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>
Data for Observation of 1H-1H J-couplings in fast magic-angle-spinning solid-state NMR spectroscopy
<p>Supporting data for Observation of 1H-1H J-couplings in fast magic-angle-spinning solid-state NMR spectroscopy.</p> <p>Raw and processed NMR data and fitting codes.</p> <p>See individual README.txt in each zip file for details.</p>
1H-NMR Based Food-Omics for nutrition research
<p>1H-NMR Based Food-Omics for nutrition research</p>
Data for "Light-Induced 1H NMR Hyperpolarization in Solids at 9.4 and 21.1 T"
<p>NMR data and photo-CIDNP-enhanced NMR data for "Light-Induced 1H NMR Hyperpolarization in Solids at 9.4 and 21.1 T".</p> <p>All data are provided in Bruker format. </p>
Supplementary material: 1H NMR of Buddleja officinalis flowers extract (BO-LLE) and microfractions
<p>1H NMR files of Buddleja officinalis flower extract (BO-LLE) and microfractions (MF) used for NMR-based biochemometrics</p>
Dataset for puplication: Machine Learning in Automated Monitoring of Metabolic Changes Accompanying the Differentiation of Adipose Tissue-Derived Human Mesenchymal Stem cells employing 1H-1H TOCSY NMR
<p>Data set used in the publication: <strong>Machine Learning in Automated Monitoring of Metabolic Changes Accompanying the Differentiation of Adipose Tissue-Derived Human Mesenchymal Stem cells employing <sup>1</sup>H-<sup>1</sup>H TOCSY NMR. </strong></p> <p>Abstract: In this work, the dynamic evolution of adipose tissue-derived human MSCs (AT-derived hMSCs) after fourteen days of cultivation, adiobocytes and osteocytes differentiation has been inspected based on 2D NMR TOCSY using machine learning techniques. Multi-class classification in addition to novelty detection of metabolites was established based on the profile of a control hMSCs sample at four days cultivation and successively detect the absence and the abundance of metabolites in differentiated MSCs following a set of <sup>1</sup>H-<sup>1</sup>H TOCSY profiles. The uploaded files are:</p> <p>File: metabolites_names.xlsx contain the names of the used metabolites.</p> <p>File: metabolites.xlsx</p> <p> column 1: metabolite abbreviation</p> <p>column 2: 2D NMR TOCSY horizontal and vertical frequencies of metabolites in the control group at 4 days cultivation (Ct d4)</p> <p>column 3: 2D NMR TOCSY horizontal and vertical frequencies of metabolites found after 14 days of cultivation (Ct d14)</p> <p>column 4: 2D NMR TOCSY horizontal and vertical frequencies of metabolites found after 14 days of differentiation into adipocytes (AT d14)</p> <p>column 5: 2D NMR TOCSY horizontal and vertical frequencies of metabolites found after14 days of differentiation into osteocytes (OS d14)</p> <p>column 6: 2D NMR TOCSY horizontal and vertical standard frequencies of all metabolites measured at broadband high resolution 600.13 MHz NMR</p>
Fig. 4. 1H in A H NMR-based metabolomic approach to study the production of antimalarial compounds from Psiadia arguta leaves (pers.) voigt
Fig. 4. 1H NMR spectra (CDCl, 600 MHz) of the ethyl acetate extracts from in vitro, healthy, attacked, and elicited acclimatized plants of P. arguta. Assignments: 3 signals a (δH 0.80, H3-19 and H3-20), b (δH 0.88, H3-18), and c (δH 1.16, H3-17) are characteristic of the labdane bicyclic ring; d (δH 0.92, H3-16), e (δH 1.71, H3-16), f (δH 2.12, H3-2′), g (δH 3.69, H2-15), and h (δH 4.13, H2-15) are assigned to labda-13(E)-en-8α-ol-15-yl acetate (1); labda-8α-ol-15-yl acetate (2); labda-13(E)-ene-8αol-15-diol (3); (8R,13S)-labda-8,15-diol (4).
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