GC/MS Accurate Deconvolution

GC/MS Deconvolution is one of the most challenging steps in GCMS data processing. MsXelerator uses unique algorithms to perform sensitive and reliable deconvolution. Accurate deconvoluted spectra can be used directly to get more reliable identifications as the mass intensities are not biased.

The MsXelerator performs deconvolution on three different levels:

  • Level 1: Overlapping Peaks with many unique ions. This is easy, cluster peaks into components using fast 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.

Deconvolution Example Level1: Bottom TIC, Top Deconvoluted Peak

GCMS Deconvolution_II