Previous Next

*   Example Workflow
This example workflow demonstrates how to classify the derivatives of nicotine and caffeine.
You have an EI spectrum of an unknown compound that you suspect is a metabolite of either nicotine or caffeine, and you must find out which of these two compound classes it belongs to.
1.
2.
a.
b.
When a sufficient number of spectra for each group is found (more than 10 spectra), select these records and add them, separately for each group, to the Spectra Classifier.
3.
You can use the copy (CTRL+C) and paste (CTRL+V) commands.
4.
Select a line in the left pane of Spectra Classifier and click Add, and then repeat this for the next group.
Note  Spectral trees are supported by all the spectral modules except the Spectra Classifier, which uses total composite spectra generated from trees.
5.
When all the groups of spectra that you want to classify are in the Groups of Spectra Ready for Classification list, launch the classification process by clicking Classify Now.
After the generation is finished, a new Spectra Projector window opens.
You have retrieved two groups of spectra: nicotine and caffeine derivatives. You now want to examine an unknown metabolite that likely originated from nicotine or caffeine.
6.
The following figure shows that the two groups are separated into clusters.
Nicotine and caffeine separated into clusters
7.
The projection of this external spectrum clearly shows that it belongs to the nicotine class (squares).
8.


Previous Next
Related Topics:
  Classification Methods Background
  Advantages of Classification Methods in the Mass Frontier System
  Spectra Classification Methods
  Organizing Spectra
  Working in the Spectra Classifier Module
Copyright 1998 - 2013 HighChem Ltd., Slovakia