Metabolomics: database of metabolite spectra

Dear community,

at the Euromar conference in Glasgow, I learned at the poster session that Ccpnmr 3 provides a collection of spectra of metabolites for mixture analysis - if I understood correctly.

How can I access these spectra? I have installed Ccpnmr 3.2 but could not find the spectra in the installation folder.

Many thanks for your help in advance!


Hi Simon,

The spectra data are saved in a .db file and Analysis Metabolomics has a module for visualising simulations created from this data.

At the moment there is a bug that is preventing users from accessing the database but this should be resolved in the next update in a couple of days.

When this is resolved, you can view these spectra by following these steps:

  1. Launch Analysis Metabolomics.
  2. Save the project file.
  3. Create a spectrum group from the mixture spectra you would like to profile.
  4. Open the ‘Metabolomics’ tab and select ‘Profile By Reference’.
  5. Select the metabolite of interest to view from the Substance table in the control panel window.
  6. Select the simulation of choice from the simulation table below.

From here you can view and manipulate the simulated spectrum and the relative integration of the simulation will be saved in the Deconv table under DataTables in the dropdown menu on the left which can be exported as a csv file.

Hopefully this helps!