| unique_subformula_masses | R Documentation |
unique_subformula_masses will generate a numeric vector of
potential sub formula masses regarding a chemical formula as input.
unique_subformula_masses(fml, names = TRUE, check_validity = FALSE)
fml |
Chemical formula. |
names |
Return respective sub formulas as vector names. |
check_validity |
Filter for chemically valid formulas. |
tbd.
Numeric vector.
# specify a formula and calculate all potential combinatorial masses
fml <- c("C6H12O6", "C11H16NO4PS", "C24H51O4P")[1]
tmp <- unique_subformula_masses(fml = fml)
length(tmp); any(duplicated(tmp))
hist(tmp, breaks=seq(floor(min(tmp))-1, ceiling(max(tmp))), main=fml)
# do the same as above but check for chemical plausibility
tmp2 <- unique_subformula_masses(fml = fml, check_validity=TRUE)
length(tmp2)
hist(tmp2, breaks=seq(floor(min(tmp2))-1, ceiling(max(tmp2))), main=fml)
mz <- 147
tmp[abs(tmp-mz)<0.5]
tmp2[abs(tmp2-mz)<0.5]