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ecipex: Efficient Calculation of Fine Structure Isotope Patterns via Fourier Transforms of Simplex-Based Elemental Models
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.
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Package details |
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| Author | Andreas Ipsen |
| Maintainer | Andreas Ipsen <andreas.b.ipsen@gmail.com> |
| License | GPL (>= 2) |
| Version | 1.1 |
| Package repository | View on CRAN |
| Installation |
Install the latest version of this package by entering the following in R:
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