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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