Output files#

All output files are written to the output directory defined in the project block of the input YAML file.

For susceptibility fitting workflows (fit_susc), the names of all generated files are printed to the terminal together with a short description. Depending on the selected options and workflow configuration, the following output files may be produced:

  1. assigned_experiment_<TEMPERATURE>_K.csv Assigned experimental data at a given temperature.

    The file has the same format as the input experimental CSV, but with signal_labels applied.

  2. dft_hyperfines.csv Raw hyperfine coupling constants extracted from a DFT calculation.

    Generated only when hyperfine: method: dft is selected.

  3. hyperfines_and_shifts_<TEMPERATURE>_K.csv Combined hyperfine and shift data at a given temperature.

    Contains hyperfine coupling constants, chemical shifts, atomic coordinates, and signal labels for each nucleus in the system.

  4. pcs_isosurf_<TEMPERATURE>_K.cube Pseudocontact shift isosurface.

    Generated as a Gaussian cube file for visualisation of PCS fields in real space.

  5. susceptibility_components_chi.pdf Temperature dependence of the magnetic susceptibility components.

    Shows \(\chi\) versus \(T\). Generated when more than one temperature is specified and --isoaxrho_plots on or --save is enabled.

  6. susceptibility_components_chiT.pdf Temperature-scaled susceptibility components.

    Shows \(\chi T\) versus \(T\). Generated when more than one temperature is specified and --isoaxrho_plots on or --save is enabled.

  7. susceptibility_tensor.csv Fitted magnetic susceptibility tensors.

    Contains susceptibility tensors as a function of temperature, standard deviations of fitted parameters, goodness-of-fit metrics (\(r^2\), \(r^2_\mathrm{adj}\), MAE), eigenvalues of the susceptibility tensor, and an eigenvector representation using Euler angles.

  8. linewidth_estimate_<TEMPERATURE>_K.csv Estimated r^-6 linewidth-model parameters for a fixed-assignment fit.

    Generated only when linewidth: estimate: p1_p2 is enabled. Reports the fitted global p1 and p2 coefficients together with the estimation RMSE in ppm.

  9. moment_fit_diagnostics_<TEMPERATURE>_K.csv Normalized moment descriptors for moment-based susceptibility fitting.

    Generated for assignment: method: moments. Reports the observed and calculated normalized descriptor vectors as m1_norm to mN_norm, together with the objective type and final objective score. In the current definition, m1 is the spectral mean and m2 to mN are central moments of order two through N. The normalized observed vector is therefore unity by definition, while the calculated normalized vector reports the component-wise ratios relative to the observed descriptor values. The reported score is the value of the configured moment objective itself: for ls it is the norm of the weighted normalized residual vector, while for gmm it is the norm implied by the current GMM weighting matrix.

  10. linewidth_model_<TEMPERATURE>_K.csv Fitted r^-6 linewidth-model parameters used in a moment-based fit.

    Generated for assignment: method: moments when the r6 linewidth model is active. Reports the final fitted p1 and p2 values used to generate the calculated spectrum.