12 January 2017

GC/MS Deconvolution: When it really gets Difficult

Experience difficulties in GC/MS Deconvolution?

We have compared a number of software packages for GC/MS Deconvolution. Most of these perform poorly when things get really difficult. At MsMetrix we distinguish 3 levels of deconvolution:

  • Level 1: Overlapping Peaks with many unique ions. This is easy, cluster peaks into components using clustering algorithms.
  • Level2: Overlapping Peaks with only a few unique ions. A special form of clustering is applied in which the ions are individually checked for overlap with other peaks.
  • Level 3: Overlapping Peaks with no unique ions. We handles these cases based on techniques like MCR and PCA. Not fast, but in general gives good results. Trick is to get good estimate of number of co-eluting components.

Try out the new GC/MS Deconvolution Software Tools