PeakGroups

Individual peaks in the mass spec data are grouped for every detected compound. Since an animal is infused with a compound containing one or more radio labeled elements, and the animal's biochemistry has metabolized that compound to produce various other compounds, those isotopes end up in other compounds with mutiple different states of incorporation of the labeled elements. As such, any measured compound has multiple peaks associated with it. Those individual peaks (which are represented in the PeakData format) are grouped by compound to produce the PeakGroups output to summarize or combine all isotopomers for a given compound.

TraceBase makes it possible for all PeakGroups to be directly compared to one other, even if the tracer(s) contain multiple different labeled elements, thus the data in a PeakGroups file is element-specific, so the PeakGroups file contains a row for each compound and labeled element combination.

Some key values reported in PeakGroups are:

• Total Abundance
• Enrichment Fraction
• Enrichment Abundance
• Normalized Labeling

Downloaded PeakGroups data has a standard format.