check_formula_library

Verify the correct usage of UME column names, existence of a unique peak identifier (peak_id),
and a unique file/analysis name (file_id).
Remove rows having missing values for either m/z (mz) or peak magnitude (i_magnitude).

internal

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

check_formula_library function

<dl><dt>formula_library</dt>
<dd>Molecular formula library: a predefined data.table used for
assigning molecular formulas to a peak list and for mass calibration. The library
requires a fixed format, including mass values for matching. Predefined libraries
are available in the R package ume.formulas and further described in
Leefmann et al. (2019). A standard library for marine dissolved organic matter is
<code>ume.formulas::lib_02</code>. New libraries can be built using
<code>ume::create_ume_formula_library()</code>.</dd>
<dt>...</dt>
<dd>Additional arguments passed to methods.</dd></dl>

Arguments

Author

Check format of formula library — check_formula_library

<dl>

<dt>formula_library</dt>
<dd>Molecular formula library: a predefined data.table used for
assigning molecular formulas to a peak list and for mass calibration. The library
requires a fixed format, including mass values for matching. Predefined libraries
are available in the R package ume.formulas and further described in
Leefmann et al. (2019). A standard library for marine dissolved organic matter is
<code>ume.formulas::lib_02</code>. New libraries can be built using
<code>ume::create_ume_formula_library()</code>.</dd>


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

</dl>

check_formula_library: Check format of formula library

Description

Usage

Value

Arguments

Author

References

See Also