isotopicData

A list of data frames or table data frames (dplyr like), containing different information on isotopes.

datasets

IsoSpec is a fine structure calculator used for obtaining the most
probable masses of a chemical compound given the frequencies of the composing
isotopes and their masses. It finds the smallest set of isotopologues with
a given probability. The probability is assumed to be that of the product of
multinomial distributions, each corresponding to one particular element and
parametrized by the frequencies of finding these elements in nature. These
numbers are supplied by IUPAC - the International Union of Pure and Applied
Chemistry. See: Lacki, Valkenborg, Startek (2020) <DOI:10.1021/acs.analchem.0c00959>
and Lacki, Startek, Valkenborg, Gambin (2017) <DOI:10.1021/acs.analchem.6b01459>
for the description of the algorithms used.

Matteo Lacki

IsoSpecR

The IsoSpec Algorithm

isotopicData function

A list of 6 tbl_df's or data frames, each constaining:<dl class="dl-horizontal">
	<dt>element</dt><dd>The symbol of an element from Mendeleev's periodic table.</dd>	
	<dt>isotope</dt><dd>String composed of the nucleon number and the symbol of element.</dd>
	<dt>mass</dt><dd>Isotope's Mass in Daltons.</dd>
	<dt>abundance</dt><dd>The abundance of the isotopes. In case of enviPat data abundances do not sum to one. In case of all other, they do.</dd>
	<dt>ratioC</dt><dd>As in enviPat reference manual: "Maximum number of atoms of an element for one C-atom in a molecule, based on 99.99 % of case molecules".</dd>
</dl>

Format

Data on isotope masses, abundances and other. — isotopicData

A list of 6 tbl_df's or data frames, each constaining:<dl class='dl-horizontal'>
	<dt>element</dt><dd>The symbol of an element from Mendeleev's periodic table.</dd>	
	<dt>isotope</dt><dd>String composed of the nucleon number and the symbol of element.</dd>
	<dt>mass</dt><dd>Isotope's Mass in Daltons.</dd>
	<dt>abundance</dt><dd>The abundance of the isotopes. In case of enviPat data abundances do not sum to one. In case of all other, they do.</dd>
	<dt>ratioC</dt><dd>As in enviPat reference manual: "Maximum number of atoms of an element for one C-atom in a molecule, based on 99.99 % of case molecules".</dd>
</dl>

isotopicData: Data on isotope masses, abundances and other.

Description

Usage

Arguments

Format