mrsimulator_simulate_sideband_correlation_2d – 1 MCP server offers this tool
What it usually takes
broadening_dim1_hz– in 1 of 1broadening_dim2_hz– in 1 of 1center_dim1_ppm– in 1 of 1center_dim2_ppm– in 1 of 1csa_ppm– in 1 of 1eta– in 1 of 1isotope– in 1 of 1isotropic_chemical_shift_ppm– in 1 of 1magnetic_flux_density_T– in 1 of 1quad_orientation_alpha_deg– in 1 of 1quad_orientation_beta_deg– in 1 of 1quad_orientation_gamma_deg– in 1 of 1
No server marks it as only reading: treat it as able to change data.
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Servers
| Server | Inputs | Read-only? |
|---|---|---|
MRSimulator MCP co.huggingface.paonai/mrsimulator Simulate a 2D isotropic/anisotropic sideband-correlation spectrum (a PASS/MAT-type experiment), separating the isotropic position from the spinning-sideband pattern onto two axes. Optionally also gives the site quadrupolar coupling, in which case the sidebands reflect BOTH the shielding anisotropy and the quadrupolar anisotropy of the same site at once - the relative orientation between the two tensors then matters and is exposed too (verified directly: changing it measurably changes the 2D pattern for a real test case). Known limitation, checked directly rather than assumed: this only works for half-integer quadrupolar spins (23Na, 27Al, ...). For integer spins (2H, I=1) the underlying SSB2D method fails outright ("need more than 1 value to unpack") - which matches the source paper's own note that I=1 needs special handling not provided by this general-purpose class (their Fig. 6 2H example uses a separate, hand-built treatment described in their supplementary material, not exposed as | broadening_dim1_hz,broadening_dim2_hz,center_dim1_ppm,center_dim2_ppm,csa_ppm,eta,isotope,isotropic_chemical_shift_ppm,magnetic_flux_density_T,quad_orientation_alpha_deg,quad_orientation_beta_deg,quad_orientation_gamma_deg,quadrupolar_coupling_constant_hz,quadrupolar_eta,rotor_frequency_hz,spectral_width_dim1_hz,spectral_width_dim2_hz | Not stated |