READ ME File For 'Mathematica notebook for the publication, "Cross-correlation effects in the solution NMR spectra of near-equivalent spin-1/2 pairs"'
DOI: 10.5258/SOTON/D2322
Date that the file was created: 08, 2022
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GENERAL INFORMATION
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ReadMe Author: James W. Whipham, University of Southampton (0000-0001-8283-2959)
Related projects: Functionalized Magnetic Resonance Beacons for Enhanced Spectroscopy and Imaging
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SHARING/ACCESS INFORMATION
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Licenses/restrictions placed on the data, or limitations of reuse: CC BY license
This dataset supports the publication: Cross-correlation effects in the solution NMR spectra of near-equivalent spin-1/2 pairs
AUTHORS: James W. Whipham, Gamal A. I. Moustafa, Mohamed Sabba, Weidong Gong, Christian Bengs, and Malcolm H. Levitt
TITLE: Cross-correlation effects in the solution NMR spectra of near-equivalent spin-1/2 pairs
JOURNAL: Journal of Chemical Physics
DOI 10.1063/5.0107221
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DATA & FILE OVERVIEW
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This dataset contains: A Mathematica notebook simulating the spectrum and behaviour of relaxation rates as a function of static magnetic field.
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METHODOLOGICAL INFORMATION
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Description of methods used for collection/generation of data: SpinDynamica was used to run simulations. See, DOI:10.1002/mrc.4642
Software- or Instrument-specific information needed to interpret the data, including software and hardware version numbers: Mathematica license and SpinDynamica version 3.5.1b1m (at least) required to run the notebook.
SpinDynamica is a set of Mathematica packages for performing numerical and symbolic analysis of a wide range of magnetic resonance experiments and phenomena. SpinDynamica is not a complete project and is under active development.It was released in 2017 through the website http://www.spindynamica.soton.ac.uk. The interested reader should download the latest version of SpinDynamica and work through the included documentation.
People involved with sample collection, processing, analysis and/or submission: James W. Whipham, Gamal A. I. Moustafa, Mohamed Sabba, Weidong Gong, Christian Bengs, and Malcolm H. Levitt
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DATA-SPECIFIC INFORMATION
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Variable list, defining any abbreviations, units of measure, codes or symbols used:
DD: "dipole-dipole" - e.g. the "DDtensor" is the intrapair dipole-dipole tensor
bjk: intrapair dipolar coupling constant for spins j and k
bCC: bjk, where j and k are the 13C nuclei in question in units of rad s^(-1)
Lower-case gamma: gyromagnetic ratio
Lower-case delta: chemical shift - e.g. "delta tensor" is the chemical shift tensor
CSA: chemical shift anisotropy
Atensor: irreducible spherical tensor form of the corresponding Cartesian spatial tensor
AAS: arbitrary axis system (that which the computational results are expressed in)
P, P-frame: principal axis system of a given interaction
D, D-frame: diffusion frame
Hcoh: coherent Hamiltonian
Upper-case Gamma: relaxation superoperator
SC: semi-classical
Lb: Lindbladian
wD (lower-case omega, upper-case delta): Difference in chemically-shifted Larmor frequencies in rad s^(-1)
wS (lower-case omega, upper-case sigma): sum of chemically-shifted Larmor frequencies in rad s^(-1)
omegaJ (lower-case omega): 2 pi Jjk, where Jjk is the isotropic spin-spin coupling in rad s^(-1)