calc_exact_mass

This function calculates the exact monoisotopic mass for each molecule
in a given data table based on the specified isotope composition. Exact masses of
elements and isotopes used in the calculation are retrieved from the <code>ume::masses</code> data,
based on data from NIST (https://www.nist.gov/pml/atomic-weights-and-isotopic-compositions-relative-atomic-masses).

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

calc_exact_mass function

<dl><dt>mfd</dt>
<dd>data.table with molecular formula data as derived from
<code>ume::assign_formulas</code>. Column names of elements/isotopes must match names in
the <code>isotope</code> column of <code>ume::masses</code>; values are integers representing
counts per formula.</dd>
<dt>...</dt>
<dd>Additional arguments passed to methods.</dd></dl>

Arguments

Author

Calculate Exact Monoisotopic Mass of a Molecule — calc_exact_mass

<dl>

<dt>mfd</dt>
<dd>data.table with molecular formula data as derived from
<code>ume::assign_formulas</code>. Column names of elements/isotopes must match names in
the <code>isotope</code> column of <code>ume::masses</code>; values are integers representing
counts per formula.</dd>


<dt>...</dt>
<dd>Additional arguments passed to methods.</dd>

</dl>

calc_exact_mass: Calculate Exact Monoisotopic Mass of a Molecule

Description

Usage

Value

Arguments

Author

See Also

Examples