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Table 2 Isotopologue analysis of an unknown product of propionate metabolism. FluxFix generated percent molar enrichment output values from raw MS/MS data from cells treated with [2H2]-labeled or unlabeled propionate

From: FluxFix: automatic isotopologue normalization for metabolic tracer analysis

SRM Transistion 864- > 357 865- > 358 866- > 359 867- > 360 868- > 361 869- > 362 870- > 363
Label 864_M0 864_M1 864_M2 864_M3 864_M4 864_M5 864_M6
Input: signal intensity values
Prop_unlabeled_1 5.93E + 06 1.35E + 06 1.88E + 06 3.93E + 05 1.08E + 05 1.67E + 04 0.00E + 00
Prop_unlabeled_2 7.14E + 06 1.63E + 06 2.33E + 06 4.53E + 05 1.63E + 05 2.35E + 04 2.79E + 03
Prop_unlabeled_3 5.85E + 06 1.48E + 06 2.21E + 06 4.56E + 05 1.32E + 05 2.08E + 04 2.97E + 03
2H2-Prop_labeled_1 9.53E + 05 9.56E + 05 1.32E + 06 5.26E + 05 4.00E + 05 1.07E + 05 9.16E + 04
2H2-Prop_labeled_2 7.04E + 05 5.95E + 05 8.92E + 05 4.45E + 05 3.49E + 05 7.31E + 04 3.22E + 04
2H2-Prop_labeled_3 8.24E + 05 7.53E + 05 1.15E + 06 5.67E + 05 4.18E + 05 8.31E + 04 2.57E + 04
Output: % molar enrichment
2H2-Prop_labeled_1 36.13 27.72 31.24 0.68 1.72 0.56 1.94
2H2-Prop_labeled_2 38.14 23.24 29.90 6.55 4.81 −2.07 −0.57
2H2-Prop_labeled_3 36.17 24.53 32.42 6.43 3.37 −2.20 −0.72
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