Waters | Nonlinear Dynamics

Progenesis QI

The next generation in LC-MS data analysis software.
Discover the significantly changing compounds in your samples.


How can I export my compounds' isotope profiles?

Upon selecting the File | Export isotope information… option at the Identify Compounds or Review Compounds stages, you will be given a pop-up dialog prompting you to name and save an xml file. The file generated will contain information for each compound, as follows:

Initial information – aggregate level

  • Retention time
  • Neutral mass
  • Compound identifier
  • ANOVA (for current experimental design)
  • Maximum fold change (in normalised abundance, between any two groups in the current experiment design)
  • Highest and lowest mean (of normalised abundance, of any conditions in current experiment design)

Isotope details – by sample, grouped in conditions

Within sample, compound level:

  • Sample name
  • Compound normalised abundance

Within compound, adduct level:

  • Adduct description (the adducted species)
  • Adduct charge

Within adduct, isotope level:

  • Per-isotope m/z
  • Per-isotope abundance

An example is shown below (click to expand):

Screenshot of an xml export resulting from the Export isotope information option as viewed in IE 11.