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Table 1 Calculation results

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%

      
  1. 1 Here and in the following long (many digits) calculation results are shown to illustrate arithmetics.