Journal of Magnetic Resonance

For reference, see: Jump-and-return sandwiches: A new family of binomial-like selective inversion sequences with improved performance. T. Brenner, J. Chen, T. Stait-Gardner, G. Zheng, S. Matsukawa & W.S. Price, J. Magn. Reson. 288, 100 - 108 (2018). Double PFG echo sequences for selective suppression of NMR coherences. These pulse sequences have been prepared for spectrometers running Bruker's Topspin. The selectivity of the inversion pulse employed for a given total pulse time surpasses that of all published inversion pulses, including the commonly used W3 and W5. The pulse sequences employ Jump-and-Return Sandwiches with 6, 8, 10, 12 or 20 pulses. The sandwich is employed twice (hence, a double PFG echo is recorded). Title coding: zggpJRSN_NN: N indicates the total number of pulses in the JRS. NN, where stated, indicates whether the sequences belongs to Optimisation Set 1 or 2, as described in the original paper. For use of the pulse sequences, copy to the appropriate folder of Topspin. Note: certain versions of Topspin will not recognize imported files. A simple solution is to open a pulse sequence (e.g., zg), save it under a new name, then edit it (copy and paste the text from the file you wish to import).

Pulse sequence code, macros, and example data for 1D band-selective semi-real-time pure shift NMR experiments Peter Kiraly, Mathias Nilsson, Gareth A. Morris NMR Methodology Group University of Manchester Nov 2017 ============================================================================================================= Experimental data [\data] \data\Fig-3 Sample details: 5mM cyclosporine in CD2Cl2 a.fid conventional proton experiment b.fid time-shared homodecoupling c/d/e/f_raw-data.fid raw data of interferogram/real time/WATERGATE-semi-real-time/semi-real-time experiments c/d/e/f_proc-data.fid processed data of interferogram/real time/WATERGATE-semi-real-time/semi-real-time experiments \data\Fig-4 Sample details: 0.05mM cyclosporine in CD2Cl2 a.fid conventional proton experiment b.fid time-shared homodecoupling c/d/e/f_raw-data.fid raw data of interferogram/real time/WATERGATE-semi-real-time/semi-real-time experiments c/d/e/f_proc-data.fid processed data of interferogram/real time/WATERGATE-semi-real-time/semi-real-time experiments Left and Right in filenames refers to the selected NH and CH region \data\Fig-5 Sample details: 0.58M 2,3-dibromothiophene in dmso-d6 (doped with chromium-acetylacetonate) a.fid conventional proton experiment b.fid time-shared homodecoupling without BS compensation c.fid time-shared homodecoupling with BS compensation d/e/f/g_raw-data.fid raw data of interferogram/real time/WATERGATE-semi-real-time/semi-real-time experiments d/e/f/g_proc-data.fid processed data of interferogram/real time/WATERGATE-semi-real-time/semi-real-time experiments \data\Fig-6 Sample details: 5mM cyclosporine in CD2Cl2 a.fid time-shared homodecoupling b.fid 1D band-selective TOCSY c.fid 1D sleective DQF-COSY d.fid conventional proton \data\Fig-7 Sample details: 2.5mM mixture of R/S-ibuprofen and 10mM beta-cyclodextrin in D2O a.fid conventional proton experiment b.fid time-shared homodecoupling using 10Hz SEDUCE-2 c.fid time-shared homodecoupling using 25Hz DSNOB d/e/f/g_raw-data.fid raw data of interferogram/real time/WATERGATE-semi-real-time/semi-real-time experiments d/e/f/g_proc-data.fid processed data of interferogram/real time/WATERGATE-semi-real-time/semi-real-time experiments ============================================================================================================= Macro files [\maclib] go_kp_ifPSZS_1d_01 go_kp_rtPSZS_1d_02 go_kp_srtPSZS_1d_02 kp_ifZSproc2 kp_makePS7 kp_makePS9 kp_rtACQ31_proc_v3 kp_srtACQ31_proc_v6 ============================================================================================================= Pulse sequence files [\psglib] kp_ifPSZS_1d_01.c kp_rtPSZS_1d_02.c kp_srtPSZS_1d_02.c =============================================================================================================

This data set contains the raw data of chirp echo FT EPR-detected NMR experiments recorded on our home-built spectrometer. The spectrometer is operated via MATLAB, and the data is also in .mat files. Additionally, the data set contains the MATLAB scripts that were used to generate the figures of one of our publications. Please consult the SI of our open access article in the Journal of Magnetic Resonance.

FORTRAN code for unbiased, phase invariant estimation of NMR relaxation rate.

cwepr is a Python package for processing and analysis of continuous-wave electron paramagnetic resonance (cw-EPR) spectra based on the ASpecD framework and focussing on reproducibility. In short: Each and every processing step applied to your data will be recorded and can be traced back, and additionally, for each representation of your data (e.g., figures, tables) you can easily follow how the data shown have been processed and where they originate from. What is even better: Actual data processing and analysis no longer requires programming skills, but is as simple as writing a text file summarising all the steps you want to have been performed on your dataset(s) in an organised way. Version 0.4.0 released 2023-07-15 New features Add Frequency Correction with offset: This keeps the hyperfine splitting values. Amplitude sweep importer for Magnettech. Averaging of temperature and Q-Values of the single measurements. A warning is issued if the values vary too much. Implement Digital Filter into metadata. Data is imported according to its file extension specified in the recipe. Added support for cwepr-infofile version 0.1.5 Handling of data from Magnettech-Files: The filtered first derivative spectrum is taken by its name by default. The parameter can be set to also import other data curves such as the second derivative or the sinus part. Changes Extend cw-EPR primer: additional notes on recording spectra Fixes Fix bug in analysis.FitOnData by using a helper dataset. Fix some metadata in magnettech importer (experiment.runs -> signal_channel.accumulations, correctly import spectrometer metadata, bring time stamp to same timezone.) Do range extraction and interpolation (instead of interpolation only) in GoniometerSweepImporter. Fix FieldCorrection to update correct axis and update metadata. Win-EPR importer makes less mistakes in guessing the unit of the field axis.

This directory contains the example data for the following publication: Mirjam Schröder, Till Biskup: cwepr – a Python package for analysing cw-EPR data focussing on reproducibility and simple usage. Journal of Magnetic Resonance 335:107140, 2022. doi:10.1016/j.jmr.2021.107140

Metadata for the manuscript "Frequency swept pulses for the enhanced resolution of ENDOR spectra detecting on higher spin transitions of Gd(III)". Experimental and simulation methods are described in the '2.2 Spectroscopic Measurements' section of the manuscript. The downloadable zip file contains all raw data (.DSC and .DTA files) and MATLAB scripts and data for this work. Please see README.txt for further details.

Metadata for the manuscript "Frequency swept pulses for the enhanced resolution of ENDOR spectra detecting on higher spin transitions of Gd(III)". Experimental and simulation methods are described in the '2.2 Spectroscopic Measurements' section of the manuscript. The downloadable zip file contains all raw data (.DSC and .DTA files) and MATLAB scripts and data for this work. Please see README.txt for further details.

LiFePO4: 7Li and 31P solid-state MAS NMR data of LiFePO4 at 7.05 T. La2NiO4: 17O solid-state MAS variable-temperature NMR of La2NiO4 at 16.4 T, at 79°C and 148°C. B-Nb2O5: Raw XRD data (B-Nb2O5) as plotted in supplementary information. 93Nb solid-state (static) NMR data of B-Nb2O5 at 16.4 T. Calculations of NMR parameters of B-Nb2O5 as output from the solid-state density functional theory (DFT) code CASTEP, on both relaxed and ICSD structures. All experimental and computational parameters are given in the article and/or data files.