Bruker MRS Data

[Gena Markous]

I’m having trouble figuring which step I am going wrong in jMRUI when trying to quantify my choline peak. Below is some background and what I have been attempting:

I have acquired spectroscopy data from a choline phantom (water + choline) using a Bruker system and I am using this data to attempt to quantify choline. When I create my metabolite list (using NMR Scope-B) and I load the metabolite list in 1D mode, the metabolites are in the correct location (ppm). However, when I attempt to fit a metabolite to acquired data, the metabolites shift and are no longer in their proper location. This happens even though I calibrate the frequency axis of the acquired spectrum. I should mention that in NMR Scope-B, I am trying to manually input the pulse sequence which I don’t have much knowledge about so perhaps that’s where the fault is. How important is the pulse sequence for the metabolite list? Could this be why my metabolite peaks are shifted once I attempt to overlay it onto my spectrum in quest?

Also, I seem to be missing where the example data sets are?

Thank you,
Gena

Note: I’ve tried both jMRUIv5.2 and jMRUIv6.0

[Jana]

For simulation of a basis set you have to use the same pulse sequence and acquisition parameters as you used in your experiment.

Please would you send me your data (zipped folder) and your NMRSCOPE-B setup (in a NMRSCOPE-B window in “File” choose “Save Experiment & Physics”). Then zip the folder in which you stored the NMRSCOPE-B setup.
You will find my email at http://www.jmrui.eu/about/coordinator-developers/

What do you mean by the example data sets ?
We distribute the example data sets only for SpectrIm and those data can be downloaded from http://www.jmrui.eu/license-and-download/download-beta-release/
They are not included in the installation package.

Jana

[Author]

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