Scale adjustment in 1D Metabolomics-Profile by reference

Analysis Version 3
1

Hi,

I encounter a problem when I’m adjusting the scale of simulated spectra.

When I click on “Fit Substance”, the scale stay at 10 and usually the scale is not good (different intensities between sim and real spectrum) and when I want to adjust it, the signal decreases greatly. Is it a bug or do I do something wrong?

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Annotation 2025-11-13 113058
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Thank you for your help

2

Hi,

This is a bug.

The scale entry field has hard-coded caps of 10 and -10 as I had not anticipated any spectra with higher intensity values. When the sim is fit, the scale estimate is greater than 10^10 but the GUI does not permit higher, so it sets the entry field to 10.

As for the Fit Substance scaling, the fitting is sometimes overestimating singlets. It is not yet clear why this is happening but I am looking into it.

I shall have a look into the best way to resolve these and get them fixed asap. In the meantime, you can get the scaling to fit by reducing the scale of the experimental spectra so that the simulations scale cap is no longer too small.
To do this:

  1. Double click on the experimental spectrum in the sidebar to open the spectrum properties popup.
  2. Click on the “General” tab.
  3. Scroll down to “Spectrum Scaling” and input a decimal like 0.1 to reduce the scale of the experimental spectrum.

Hope this helps!
Morgan