Finding the biochemical needles in the metabolomic haystack
MetAlign is a powerful computer software tool for the analysis, alignment and comparison of Mass Spectrometry datasets
MetAlign™ has been designed to distinguish between and filter out statistically significant differences between pre-defined classes of full scan LC or GC mass spectrometry data sets.
As such, MetAlign™ has broad application in the fields of metabolomics, pharmaceuticals (lead and target identification), agrochemicals (lead identification, mode of action analysis), biological science (biochemical profiling, breeding), food processing (quality control, substantial equivalence) and GM product analysis (substantial equivalence).
Features synopsis
The programme runs the following algorithm:
- data smoothing using a digital filter related to average peak width,
- local noise calculation as a function of retention time and ion trace,
- baseline correction of all ion traces and introduction of a threshold to obtain noise reduction,
- scaling and calculation and storage of peak maximum amplitudes,
- between-chromatogram alignment using high Signal/Noise peaks common to all chromatograms,
- iterative fine alignment by including an increasing number of mass peaks with lower Signal/Noise
- significant difference filtering at user-defined significance thresholds and minimum x-fold ratios.
- CSV output of aligned data compatible with most multivariate programs
Potential Users
In general everyone doing full-scan GC-MS or full-scan LC-MS and wishing to perform baseline corrections and differential spectral comparison. Especially in the case of LC-MS peaks which are “invisible” in the total-ion current can be made visible after the metAlign background elimination.
Scientists in the fields of metabolomics and metabonomics as well as in the fields of authenticity, product quality control, substantial equivalence, pharmaceutical and pesticide metabolite discovery will also find the alignment tool in metAlign to be of great value.
Support
If required, support will be given to assist in getting the software running and in solving problems not covered by the manual. This support is limited to advice by email via arjen.lommen@wur.nl. (FAQ’s will be added to the website in due course.)
Quality control issues should be addressed to the MetAlign Release Team:
>> More information: www.metalign.wur.nl