12 April 2015

Automated Reference Peak Warping

Reference Peak Warping Alignment: earlier this week MsMetrix announced the implementation of a new and fast Alignment Algorithm: Automatic Reference Peak Warping (RPW) as part of the MsCompare Software.

It is well known that alignment of chromatograms in LC/MS and CE/MS can be a time consuming and difficult task. Especially in cases of many peaks, or when just having a few peaks, alignment can be quite difficult and often results in a trial and error approach.

RPW is a new method based on Automated Peak Picking. All samples are searched for similar Peaks, so-called Reference Peaks. Similarity is defined in terms of retention time, intensity and (accurate) mass. Non-linear regression is used to correct the time-differences between the samples. RPW is an extremely fast procedure and takes no more than a few seconds, which makes it ideal as an interactive alignment procedure before continuing data analysis. The user is also allowed to import a list of known reference peaks to be used for alignment.

All algorithms available in MsCompare subsequently use the aligned chromatograms for optimal data processing.