masses

Contains masses, valences, isotopes and isotope ratios of elements
based on data by NIST Physical Measurement Laboratory (https://www.nist.gov/pml).

datasets

Provides tools for assigning molecular formulas from exact masses
obtained by ultrahigh-resolution mass spectrometry. The methodology follows
the workflow described in Leefmann et al. (2019) <doi:10.1002/rcm.8315>.
The package supports the inspection, filtering and visualization of
molecular formula data and includes utilities for calculating common
molecular parameters (e.g., double bond equivalents, DBE). A graphical
user interface is available via the 'shiny'-based 'ume' application.

Boris Koch

Ultrahigh-Resolution Mass Spectrometry Data Evaluation for
Complex Organic Matter

masses function

A data.table having 288 rows and 23 variables:<dl>
<dt>element</dt>
<dd>Element symbol in lower case</dd><dt>symbol</dt>
<dd>Element symbol in upper case</dd><dt>isotope</dt>
<dd>Isotope symbol in lower case</dd><dt>label</dt>
<dd>Isotope symbol in upper case</dd><dt>nm</dt>
<dd>Nominal mass of the isotope</dd><dt>exact_mass</dt>
<dd>Exact mass of the isotope</dd><dt>mole_fraction</dt>
<dd>Mole fraction compared to all isotopes of an element</dd><dt>relative_abundance</dt>
<dd>Relative abundance compared to the main (most abundant) isotope</dd><dt>valence</dt>
<dd>Valence at standard conditions</dd><dt>valence2</dt>
<dd>Alternative valence at standard conditions</dd><dt>hill_order</dt>
<dd>Rank in Hill Order for molecular formulas (cf. https://en.wikipedia.org/wiki/Chemical_formula)</dd>
</dl>

Format

Masses: Elements and isotopes — masses

A data.table having 288 rows and 23 variables:<dl>
<dt>element</dt>
<dd>Element symbol in lower case</dd>

<dt>symbol</dt>
<dd>Element symbol in upper case</dd>

<dt>isotope</dt>
<dd>Isotope symbol in lower case</dd>

<dt>label</dt>
<dd>Isotope symbol in upper case</dd>

<dt>nm</dt>
<dd>Nominal mass of the isotope</dd>

<dt>exact_mass</dt>
<dd>Exact mass of the isotope</dd>

<dt>mole_fraction</dt>
<dd>Mole fraction compared to all isotopes of an element</dd>

<dt>relative_abundance</dt>
<dd>Relative abundance compared to the main (most abundant) isotope</dd>

<dt>valence</dt>
<dd>Valence at standard conditions</dd>

<dt>valence2</dt>
<dd>Alternative valence at standard conditions</dd>

<dt>hill_order</dt>
<dd>Rank in Hill Order for molecular formulas (cf. https://en.wikipedia.org/wiki/Chemical_formula)</dd>


</dl>

masses: Masses: Elements and isotopes

Description

Usage

Arguments

Format

See Also

Examples