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 .

HD NMR

Input Files and Parameters

Email ID : Required!Invalid Format.

Files Upload Choose Mode of Sending Files to Server

Distant Client Mode

Contact the Distant Client Enter IP Address of the machine (Data Stored)

Enter Port

Path to Directory

Username:

Password :

Direct Upload Mode

Directly Upload Files Archieve/Zip/tar file with fid/ser files


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


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

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.)

Parameters

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!

Additional Parameters (Optional)

DFT processing parameters


Sequence file (One letter code)


Number of Residues :

Experiment Details

Please enter Experiment Details (as shown in the box)

Choose Experiment Set
Without HD         Scaling Factor :
                OR
With HD                 HD Root :

Job Submission (All Fields Required!) Username : Required!
Password : Required!