Chromatography

Integrates chromatography and mass spectrometry data sets together with statistical methods to help find components of biologically significance.

Key features

• Data conversion
  Nominal and accurate mass conversion for Shimadzu instruments (also supports ABI file formats).
• 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:

  Linear Quadratic	Cubic Quartic
  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.