Labeling MRS peaks with metabolite names

[Franziska Mauter]

Hello,

I am new on the field of NMR Spectroscopy and tried to process and label some spectra. Now there are several problems and questions which occured:
First thing I tried was the HLSVD quantitaion method. The fit of the data was very good, but the peaks were only labeled with numbers instead of metabolite names. Is there any possibility to get the right metabolite names for each number?
Second thing I tried, was using NMR-Scope to set up a metabolite list, to be able to use QUEST or AQSES afterwards. Taking one or two metabolites works, but with more the programme breaks down. What could be the reason for this?
We also tried to use NMR-ScopeB to create a metabolite list, but this does not run on either windows or linux computer. On windows we checked the python path. The error which occures says that the socket nr. 0 is not connected. On Linux we installed all additional software, but it reports that the programme is not correctly installed. What else do we have to do?

I would be very glad for any kind of help.
Thank you
Franziska

[Michal Jablonski]

Hi,

1. Do you have the correct Java installed?
2. How the software «breaks down»?
3. Are you sure that your python is installed correctly? This «0 socket» error is very typical and in 96% cases it related to the incorrect Python installation.

MJ

[Franziska Mauter]

Hi,

thank you for the quick answer.
Java should be alright, reinstalling Python fixed the NMR-ScopeB problem.

With NMR-Scope the problem is, that when trying to add more than 2 metabolites, the programme closes itself completely. It doesn’t even give any error message.

However, is there any way to get a list of the involved metabolites in the spectrum without using NMR-Scope or NMR-ScopeB? By only using Amares or one of the black box quantitation methods? So far, only numbers appear for the peaks.

Franziska

[Michal Jablonski]

Hi,

1. I would recommend using NMRSCOPE-B. This piece of software is constantly maintained and fixed so it should work.
2. If you want to obtain concentrations of (multipeak) metabolites the best option is to use methods like QUEST or AQSES.

Please simulate in NMR-SCOPE-B your sequence, save the obtained file as basis set, quantify it with QUEST and you will be able to estimate concentrations of each metabolite.

Best regards

[Author]

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