The number of points per peak (PPP), which is given by the number of data points that sample the
peak’s full width at half height (FWHH),
is allowed to vary either from 6 to 20 (optimal: 12) points for model 1 or from 4 to 12 (optimal: 8) points for model 2.
This requirement can be fulfilled easily by applying proper fold of zero filling.
Typically, 2 to 4 times ( -zf 1 or 2 in nmrPipe ) of zero-filling is required to reach these PPPs.
The default model, DEEP Auto, will estimate median peak width, then run cubic spline interpolation to adjust it to 6.0 and apply model 2.
Please use the 2PI-Kaiser window function for apodization in the NMRPipe software
with the command “SP -off 0.5 -end 0.896 -pow 3.684”. The resulting peak shapes can then be
modeled with good accuracy using a Voigt profile that combines variable amounts
of Lorentzian vs. Gaussian character.
How to run pseudo-2D fitting
Users need to upload a primary 1D spectrum file and additional 1D spectrum files for pseudo-2D fitting.
The server will run peak picking for the primary 1D spectrum file only
The server then will run pseudo-2D peaks fitting, using the picked peaks from above step as initial peaks.
If no additional 1D spectrum file is uploaded, the server will run peak fitting for the primary spectrum only.
Step 2
Optional step 3 List of additional spectral files:
This plot supports pan and zoom operations. You can also pan or zoom on single X or Y axis by setting cursor on X or Y axis.
Deconvoluted peaks will only show when zoomed in to certain scale. Black: experiment; Red: reconstruction; Blue: deconvolution
Reference
Questions or comments? Please feel free to contact us.
