Provides a function that quickly computes the fine structure isotope patterns of a set of chemical formulas to a given degree of accuracy (up to the limit set by errors in floating point arithmetic). A data-set comprising the masses and isotopic abundances of individual elements is also provided and calculation of isotopic gross structures is also supported.
Package: | ecipex |
Type: | Package |
Version: | 1.1 |
Date: | 2020-03-12 |
License: | GPL (>= 2) |
LazyLoad: | true |
Andreas Ipsen
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