Description Usage Arguments Value Examples
IsoSpecify
is a wrapper around Rinterface
that calls the C++ implementation of the IsoSpec algorithm. Given a molecular formula, it will calculate the smallest set of infinitely resolved peaks (isotopologues) that jointly is p
probable, where p
is provided by the user.
1 2 | IsoSpecify(molecule, stopCondition, isotopes = NULL,
showCounts = FALSE, trim = TRUE, algo = 0, step = 0.25)
|
molecule |
A named integer vector, e.g. |
stopCondition |
A numeric value between 0 and 1. |
isotopes |
A named list of isotopic information required for IsoSpec. The names must be valid element symbols, see |
showCounts |
Logical. If |
trim |
Logical. If |
algo |
An integer: 0 - use standard IsoSpec algoritm,
where |
step |
The percent of the the percentile of isotopologues in the current isolayer, specyfying the cutoff for the next isolayer. It has been optimised and better not change the default value. |
A numeric matrix containing the masses, the logarithms of probability, and, optionally, counts of isotopologues. Attention: this matrix does not have to be sorted. Sorting it would also compromise the linear complexity of our algorithm.
1 2 3 | library(IsoSpecR)
res <- IsoSpecify( molecule = c(C=10,H=22,O=1), stopCondition = .9999 )
print(res)
|
mass logProb
[1,] 158.1671 -0.1134478
[2,] 159.1704 -2.3293315
[3,] 160.1738 -5.3437230
[4,] 159.1733 -6.0867146
[5,] 160.1713 -6.3002493
[6,] 159.1713 -7.9837277
[7,] 160.1767 -8.3025983
[8,] 161.1747 -8.5161330
[9,] 161.1771 -8.8813625
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