Integrates chromatography and mass spectrometry data sets together with statistical
methods to help find components of biologically significance.
- Data conversion
Nominal and accurate mass conversion for Shimadzu instruments (also supports ABI
- Project management
A powerful tool used to describe the samples and assign biological and analytical
variables (including the status of the disease, treatment, condition and so on).
This helps use the integrated database to search for new biomarkers or confirm existing
markers for different disease states.
- Peak Alignment
Select marker masses in different samples at different retention times. Choose up
to 10 different m/z values at 10 different retention times. Fit the data using various
fitting routines including:
- Point to point (with or without extrapolation)
- Peak peaking
For each data file, the extracted mass chromatogram is generated for each m/z value
throughout the scan range. Peak picking is refined by using relative peak threshold
and smoothing options to help find all related peaks.
- Finding the differences | building arrays
Once the chromatograms are aligned and the peaks have been selected the next step
is to identify the differences between the data sets using statistical tools such
as PCA-DA. By building data arrays which associate biological variables (such as
disease state or treatment variable) with mass spectrometry data, specific components
of a complex sample can be used to identify specific disease biomarkers. Biomarkers
can be metabolites, peptides and/or gene transcripts.