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.