Package: r-cran-isospecr (2.1.3-1)

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Homepage [cran.r-project.org]

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GNU R - IsoSpec-algoritmen

IsoSpec er en fin strukturlommeregner brugt til at indhente de mest sandsynlige masser af en kemisk forbindelse givet frekvenserne af de sammensatte isotoper og deres masser. Lommeregneren finder det mindste sæt isotopologer med en given sandsynlighed. Sandsynligheden antages at være produktet af multinominale fordelinger, der hver svarer til et bestemt element og opsat via parametre af frekvenserne for at finde disse elementer i naturen. Disse numre er leveret af IUPAC - International Union of Pure and Applied Chemistry.

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