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 ------------------- GENERAL INFORMATION ------------------- ReadMe Author: James W. Whipham, University of Southampton (0000-0001-8283-2959) Related projects: Functionalized Magnetic Resonance Beacons for Enhanced Spectroscopy and Imaging -------------------------- SHARING/ACCESS INFORMATION -------------------------- 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 -------------------- DATA & FILE OVERVIEW -------------------- This dataset contains: A Mathematica notebook simulating the spectrum and behaviour of relaxation rates as a function of static magnetic field. -------------------------- METHODOLOGICAL INFORMATION -------------------------- 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 ------------------------- DATA-SPECIFIC INFORMATION ------------------------- 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)