get_isotope_info

Checks if element/isotope columns are present in <code>mfd</code>
and lookup of NIST isotope information (based on masses).
Can be applied to a formula library and any table having molecular formula data.
If only an element name is identified, the symbol and data of the lightest isotope
of the element will be returned.
For example, the column name "C" will return "12C" isotope data.

misc

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

get_isotope_info 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>masses</dt>
<dd>A data.table. Defaults to <code>ume::masses</code> (based on NIST data)
containing isotope information for elements, including nominal and exact mass,
relative abundance, and Hill system order.</dd>
<dt>verbose</dt>
<dd>logical; if <code>TRUE</code>, show progress messages.</dd>
<dt>...</dt>
<dd>Additional arguments passed to methods.</dd></dl>

Arguments

Retrieve NIST element and isotope data — get_isotope_info

<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>masses</dt>
<dd>A data.table. Defaults to <code>ume::masses</code> (based on NIST data)
containing isotope information for elements, including nominal and exact mass,
relative abundance, and Hill system order.</dd>


<dt>verbose</dt>
<dd>logical; if <code>TRUE</code>, show progress messages.</dd>


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

</dl>

get_isotope_info: Retrieve NIST element and isotope data

Description

Usage

Value

Arguments

Examples