Table 1

Calculation results
(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 analysis1
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 Na% Ra%
[000] 96.7068262369% 70.0008468870352%
[XXX] 1 3.2564842893% 0%
[XXX] 2 0.0365527107% 0%
[111] 0.0001367631% 29.9991531129648%

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

Ahmed et al.

Ahmed et al. BMC Bioinformatics 2013 14:218   doi:10.1186/1471-2105-14-218

Open Data