Optimized Alignment Algorithms

One of the key bottle necks in LC/MS and GC/MS Data Processing is the proper alignment of samples. MsCompare offers four different  Alignment Algorithms that can be used individually but also sequentially. Different algorithms are available because the complexity of shifts and peaks might be very different from project to project. The following Alignment algorithms are implemented:

  • Fixed Offset Shift Correction: to be used in situations of constant time difference (MS vs UV)
  • Correlation Optimized Warping (COW). Not fast, but does a proper job for not too complex samples
  • Reference Peak Warping: Automatically selects Reference Peaks that are present in all samples. Then uses these peaks to perform non-linear time correction. Can also be used if real reference peaks are present. Very fast and no parameters to optimize
  • Manually Correct Shifts: a graphical procedure to shrink and stretch multiple chromatograms

Once the data are properly aligned use Peak Matching or Peak Picking to build the full Peak Table.

Reference Peak Warping Example on Complex Data:



Correlation Optimized Warping Example: