Peak Assignment


This function assigns molecular formulas to the peaks for a given experimental EI-MS spectrum for a given compound (provided as a SMILES string). The EI-MS spectrum must be entered as a list typed into the data submission box with the m/z value in the first column and the normalized intensity (1-1000) in the second column.

Input Form For Spectra data:

N/B: The spectra should be represented as a list of peaks with the format 'mz/intensity' on each line. Fields marked with * are compulsory





Load Example 1
Load Example 2

  1. Paste EI-MS spectrum values in the box on the left (m/z in column 1 a space and then intensity in column 2)
  2. Input compound SMILES 
  3. Input compound name (if unknown, type "unknown" or any other identifier)
  4. Click the 'Submit' button