Calculations of ¹³C-Positional Enrichments

Method

¹³C-positional enrichments were calculated by combining mean ¹³C enrichments of several mass fragments that shared part of the carbon backbone from the same TMS derivative. This tool computes these ¹³C-positional enrichments directly from the outputs of our ¹³C-processing method using the IsoCor output format.
For a precise description of the method, refer to the publication "Evaluation of GC/MS-Based ¹³C-Positional Approaches for TMS Derivatives of Organic and Amino Acids and Application to Plant - https://doi.org/10.3390/metabo13040466¹³C-Labeled Experiments"

Metabolite name format

The name of the metabolite must follow the format MetaboliteNameC<x>C<y><fragment> or MetaboliteNameC<x><fragment>

        sample	metabolite	derivative	isotopologue	isotopic_inchi	area	corrected_area	isotopologue_fraction	residuum	mean_enrichment
        Prot13C_1_16	GlycineC2m174	2TMS	0	/a(C1+0)	410680.0	518131.0969722705	0.5205891530191978	0.0	0.47941084698080205
      

Calculation rules

The rules must follow the following form (The isotope A is built from the Metabolite B,C,D ...). Metabolite refers to the label in the IsoCor file
[Metabolite] -> A -> B, C, D,...
If the rules are not defined for a compound, all combinations of calculations are proposed.

Input file (IsoCor)