Transformation rules
Format
A tibble containing 12 rows and 9 columns.
- Name
Transformation name
- MF Change
Molecular formula change
- Difference
Mass difference
- C
Change in carbon atoms
- H
Change in hydrogen atoms
- O
Change in oxygen atoms
- N
Change in nitrogen atoms
- P
Change in phosphorus atoms
- S
Change in sulphur atoms
Examples
transformation_names()
#> [1] "M - [O] + [NH2]" "M - [OH] + [NH2]" "M + [H2]"
#> [4] "M - [H2] + [O]" "M - [H] + [CH3]" "M - [H] + [NH2]"
#> [7] "M - [H] + [OH]" "M + [H2O]" "M - [H3] + [H2O]"
#> [10] "M - [H] + [CHO2]" "M - [H] + [SO3]" "M - [H] + [PO3H2]"
transformation_rules()
#> # A tibble: 12 × 10
#> Name MF Ch…¹ Diffe…² C H N O P S Default
#> <chr> <chr> <dbl> <int> <int> <int> <int> <int> <int> <int>
#> 1 Transamination 1 M - [O… 0.0238 0 2 1 -1 0 0 1
#> 2 Ammonia ligation M - [O… -0.984 0 1 1 -1 0 0 1
#> 3 Hydrogenation M + [H… 2.02 0 2 0 0 0 0 1
#> 4 Alcohol to carbo… M - [H… 14.0 0 -2 0 1 0 0 1
#> 5 Methylation M - [H… 14.0 1 2 0 0 0 0 1
#> 6 Transamination 2 M - [H… 15.0 0 1 1 0 0 0 1
#> 7 Hydroxylation M - [H… 16.0 0 0 0 1 0 0 1
#> 8 Hydration M + [H… 18.0 0 2 0 1 0 0 1
#> 9 Methyl to carbox… M - [H… 30.0 0 -1 0 1 0 0 1
#> 10 Carboxylation M - [H… 44.0 1 0 0 2 0 0 1
#> 11 Sulphation M - [H… 80.0 0 -1 0 3 0 1 1
#> 12 Phosphorylation M - [H… 80.0 0 1 0 3 1 0 1
#> # … with abbreviated variable names ¹`MF Change`, ²Difference