e-NMR web portal

About the portal (Recommended browser: Mozilla Firefox): This service allows to process a non-uniformly sampled (NUS) nD spectrum using Multi-Dimensional Decomposition program. In the NUS acquisition, only a fraction of full data set is recorded. MddNMR works by replenishing missing data points in the full matrix followed by regular FT processing of the complete data. See eNMR-Wiki and mdd-documentation for more information, documentation and other examples.

The tutorial gives one example of processing of 5% NUS 3D HNCO.
In the tutorial the user uploads a file archive (tar or tgz) of FIDs directory of the NUS spectrum, and provides scripts for processing from time-domain to frequency-domain, and after calculation is performed, downloads the results of processing.

The HD processing. The Hyperdimensional (HD) processing web server tutorial is in second part of the tutorial .

MDD NMR

Input Files and Parameters

Files Upload Archieve/Zip/tar file with fid/ser files
    Required!

nmrPipe script for initial FID conversion and FT of the direct dimension :
    Required!

nmrPipe script to FT remaining dimensions in reconstruction after mdd has produced full matrix :
    Required!

Choose the type of Schedule File
Bruker NUS
Varian NLS

Choose the type of Processing
MDD
sparseFT (this is DFT of sparse data, it is meant only for quick test / checking data / phases etc.)

Enter Processing parameters Leftmost (high field) point of region of interest (ROI) (ppm)
Not in Range !
ROI size (ppm) :
Not in Range !
Recommended size of sub-region (ppm):              Required!

Number of iterations in mddnmr (30-50 for preliminary and 100-500 for final calculations) : Required!

Default number of components in sub-region (10-30 for small-medium proteins) : Required!

Calculation parameter Lambda (0.001-0.05 with higher value for high S/N) : Required!

Memory allocation (Mb): 200 for small size of FID (<1 day of recording) and 500 for 4D (>2 days) :              Required!

Extra Parameters

Additional Parameters (Optional)

More Parameters & Files

More parameters to be added ...

Job Submission Username : Required!
Password : Required!

To register as new user for this portal, please contact us via Contact Us / Feedback

Usage of the MDD portal for academic and educational purposes is free of charge. Other users should contact Prof. Vladislav Orekhov ( vladislav.orekhov(a)nmr.gu.se ) for a license