Manual fit of P31 spectra

[Katie Kowalski]

While using the AMARES quantitation algorithm there are times where a peak is visible, though it is not recognized during the quantification process. Is there a way to manually fit these peaks using jMRUI?

[Mai]

Hi

You just have to run AMARES chose approximately the number of peak that you ecpected, then you just have with the mouse one click in the peak, and then a second click in the half of the peak (right or left in the peak) to define a width for the fit, and a new peak have to appear in your AMARES list of peaks.
Then if you need in the first screen of AMARES you can change the position of the peak and the width, also there are more parmeters in the second and thirt tab that you can use.

[Katie Kowalski]

Thank you for your response. I have been using start values for peak location and line width, prior knowledge as recommended by the jMRUI help menu and putting in soft constraints on the location of the peak. However, there are times when jMRUI still does not find the peak I am looking for, despite clearly seeing the peak within the spectra. Often this occurs with PME and resting Pi peaks. Is there a way to manually fit those peaks or otherwise quantify them when they are not recognized by jMRUI?

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