From: Software LS-MIDA for efficient mass isotopomer distribution analysis in metabolic modelling
(A) Experimental raw data of alanine (Ala) | ||||||||
---|---|---|---|---|---|---|---|---|
Metabolite | m/e values | Rivalues | C Atom Metabolite | C Atom Fragment | ||||
Alanine (Ala) | 259.15#260.1#261.1#262.1#263.1#264.1#265.1# | 0.07#8.53#2.3#2.39#44.59#8.79#3.88# | 3 | 3 | ||||
(B) Alanine experimental raw data analysis 1 | ||||||||
Metabolite | Mo | M-1 | Mmax | Na | Ra | Na Abs. | Ra Abs. | Ri values |
Enrichment | Enrichment | |||||||
Alanine (Ala) | 259 | 258 | 278 | 0.967068262369# | 1.01811623727288# | 0.0111 # | 0.436317933953475 # | 0.323882817095428# |
0.032564842893# | 0# | 7.78564582764497# | ||||||
0.000365527107# | 0# | 2.16821441444225# | ||||||
1.367631E-06# | 0.436317933953475# | 3.52258272994665# | ||||||
40.5972311128173# | ||||||||
8.06804106015085# | ||||||||
3.50915957427469# | ||||||||
(C) Isotopomer calculation results (example: alanine) | ||||||||
Isotopomeric group | N a % | R a % | ||||||
[000] | 96.7068262369% | 70.0008468870352% | ||||||
[XXX] 1 | 3.2564842893% | 0% | ||||||
[XXX] 2 | 0.0365527107% | 0% | ||||||
[111] | 0.0001367631% | 29.9991531129648% |