calculateMonoisotopicMass: Function computing theoretical monoisotopic masses.

In ditti2/BRAIN: Baffling Recursive Algorithm for Isotope distributioN calculations

Description

Function computing the theoretical monoisotopic masses for chemical components composed of carbon, hydrogen, oxygen, nitrogen and sulfur (e.g. peptides).

Usage

calculateMonoisotopicMass(aC)

Arguments

aC	List with fields C, H, N, O, S of integer non-negative values (if any field is ommited, then its value is set to 0).

Details

Mass is calculated in Daltons.

Value

Monoisotopic mass (numeric)

Author(s)

Piotr Dittwald <[e-mail]>

References

[Clae] Claesen J., Dittwald P., Burzykowski T. and Valkenborg D. An efficient method to calculate the aggregated isotopic distribution and exact center-masses. JASMS, 2012, doi:10.1007/s13361-011-0326-2

See Also

useBRAIN

Examples

  aC <-  list(C=23832, H=37816, N=6528, O=7031, S=170)  # Human dynein heavy chain
  res <- calculateMonoisotopicMass(aC = aC)

ditti2/BRAIN documentation built on Feb. 10, 2020, 5:43 a.m.