atoms

The data set contains the atomic weights of the elements and their isotopes.
It is used to calculate the exact mass in <code>formula_to_mass</code> but can also be used as a reference.
description

datasets

Facilitate tasks typically encountered during metabolomics data analysis including data import, filtering, missing value imputation (Stacklies et al. (2007) <doi:10.1093/bioinformatics/btm069>, Stekhoven et al. (2012) <doi:10.1093/bioinformatics/btr597>, Tibshirani et al. (2017) <doi:10.18129/B9.BIOC.IMPUTE>, Troyanskaya et al. (2001) <doi:10.1093/bioinformatics/17.6.520>), normalization (Bolstad et al. (2003) <doi:10.1093/bioinformatics/19.2.185>, Dieterle et al. (2006) <doi:10.1021/ac051632c>, Zhao et al. (2020) <doi:10.1038/s41598-020-72664-6>) transformation, centering and scaling (Van Den Berg et al. (2006) <doi:10.1186/1471-2164-7-142>) as well as statistical tests and plotting. 'metamorphr' introduces a tidy (Wickham et al. (2019) <doi:10.21105/joss.01686>) format for metabolomics data and is designed to make it easier to build elaborate analysis workflows and to integrate them with 'tidyverse' packages including 'dplyr' and 'ggplot2'.

Yannik Schermer

metamorphr

Tidy and Streamlined Metabolomics Data Workflows

atoms function

<div class="section" id="atoms">
<h3><code>atoms</code></h3>
A data frame with 442 rows and 7 columns:<dl>
<dt>Number</dt>
<dd>The atomic number of the element in the periodic table.</dd><dt>Element</dt>
<dd>The element.</dd><dt>Isotope</dt>
<dd>The mass number of the specific isotope.</dd><dt>Symbol</dt>
<dd>The atomic symbol. Either only the letter (for standard isotopes) or the mass number followed by the symbol (for special isotopes).</dd><dt>Weight</dt>
<dd>The monoisotopic mass of the isotope.</dd><dt>Composition</dt>
<dd>The fraction of the isotope in the naturally occuring element.</dd><dt>Standard_Weight</dt>
<dd>The standard atomic weight of the element. It is the sum of the product of the <code>Weight</code> and <code>Composition</code> column for each element. Where no composition is available, the weight of the IUPAC "ATOMIC WEIGHTS OF THE ELEMENTS 2023" table was used. See the Source section for more information.</dd>...</dl></div>

Format

A tibble containing the NIST standard atomic weights — atoms

<div class='section' id='atoms'>
<h3><code>atoms</code></h3>


A data frame with 442 rows and 7 columns:<dl>
<dt>Number</dt>
<dd>The atomic number of the element in the periodic table.</dd>

<dt>Element</dt>
<dd>The element.</dd>

<dt>Isotope</dt>
<dd>The mass number of the specific isotope.</dd>

<dt>Symbol</dt>
<dd>The atomic symbol. Either only the letter (for standard isotopes) or the mass number followed by the symbol (for special isotopes).</dd>

<dt>Weight</dt>
<dd>The monoisotopic mass of the isotope.</dd>

<dt>Composition</dt>
<dd>The fraction of the isotope in the naturally occuring element.</dd>

<dt>Standard_Weight</dt>
<dd>The standard atomic weight of the element. It is the sum of the product of the <code>Weight</code> and <code>Composition</code> column for each element. Where no composition is available, the weight of the IUPAC "ATOMIC WEIGHTS OF THE ELEMENTS 2023" table was used. See the Source section for more information.</dd>

...

</dl>

</div>

atoms: A tibble containing the NIST standard atomic weights

Description

Usage

Arguments

Format

`atoms`