Skip to content

Commit

Permalink
Paper updates with more references and clarification
Browse files Browse the repository at this point in the history
  • Loading branch information
pbulsink committed Dec 13, 2024
1 parent 482bd14 commit 2917644
Show file tree
Hide file tree
Showing 2 changed files with 50 additions and 22 deletions.
29 changes: 28 additions & 1 deletion paper/paper.bib
Original file line number Diff line number Diff line change
Expand Up @@ -27,7 +27,7 @@ @book{wickham:2016
}

@article{rougier:2014,
author = {Rougier, Nicolas P. and Droettboom, Michael and Bourne, Philip E.},
author = {Rougier, Nicolas P. AND Droettboom, Michael AND Bourne, Philip E.},
doi = {10.1371/journal.pcbi.1003833},
issn = {1553-7358},
journal = {PLoS Computational Biology},
Expand All @@ -39,3 +39,30 @@ @article{rougier:2014
volume = {10},
year = {2014}
}

@article{nunez:2018,
doi = {10.1371/journal.pone.0199239},
author = {Nuñez, Jamie R. AND Anderton, Christopher R. AND Renslow, Ryan S.},
journal = {PLOS ONE},
publisher = {Public Library of Science},
title = {Optimizing colormaps with consideration for color vision deficiency to enable accurate interpretation of scientific data},
year = {2018},
month = {08},
volume = {13},
url = {https://doi.org/10.1371/journal.pone.0199239},
pages = {1-14},
number = {7},
}

@article{crameri:2020,
doi = {10.1038/s41467-020-19160-7},
author = {Crameri, Fabio AND Shephard, Grace E. AND Heron, Philip J.},
journal = {Nature Communications},
publisher = {Springer Nature},
title = {The misuse of colour in science communication},
year = {2020},
month = {10},
volume = {11},
url = {https://www.nature.com/articles/s41467-020-19160-7},
pages = {5444-5454},
}
43 changes: 22 additions & 21 deletions paper/paper.md
Original file line number Diff line number Diff line change
@@ -1,19 +1,20 @@
---
title: 'PlotFTIR: Plotting FTIR Spectra'
tags:
- R
- spectroscopy
- visualization
- chemometrics
- R
- spectroscopy
- visualization
- chemometrics
date: "13 December 2024"
output: pdf_document
authors:
- name: Philip Bulsink
orcid: 0000-0001-9668-2429
affiliation: 1
affiliations:
- name: CanmetENERGY-Ottawa, Natural Resources Canada
index: 1
date: 22 October 2024
- name: Philip Bulsink
orcid: "0000-0001-9668-2429"
affiliation: 1
bibliography: paper.bib
affiliations:
- name: "CanmetENERGY-Ottawa, Natural Resources Canada"
index: 1
---

# Summary
Expand All @@ -26,11 +27,11 @@ absorbance values and can be used to confirm the identity of a chemical or the c

These infra-red absorbance measurements are commonly performed on Fourier Transform Infra-red (FTIR) instruments. Scientists
and researchers may compare different FTIR spectra to observe changes in concentration of components, or changes in the
bond properties in a sample after a manipulation in the laboratory. These comparisons may be simple graphical comparisons,
bond properties in a sample after a manipulation in the laboratory. These comparisons may be simple graphical comparisons or they
or use advanced statistical tools such as PCA/PCR or chemometrics to deduce properties. Regardless of the analysis,
scientists and researchers often need to publish FTIR spectra in journal articles.

This package provides a convenient and reproducible workflow option for the production of graphics with minor spectra
This package provides a convenient and reproducible workflow option for the production of graphics, and includes minor spectra
manipulation capabilities.

# Statement of need
Expand All @@ -39,8 +40,8 @@ manipulation capabilities.
with high-quality defaults (\autoref{fig:example}). Scientists and researchers often rely on manual processes in software
(such as Excel) to produce graphics for journals, but these can be cumbersome and slow, requiring manual changes as new data
is produced, or difficult changes if the researcher needs to perform even simple data manipulation (such as shifting spectra
or averaging results). Key components of producing high-quality figures are outlined by Rougier et. al. [@rougier:2014] and
the core principle of `PlotFTIR` is to follow these 'simple rules'.
or averaging results). Key components of producing high-quality figures are outlined by @rougier:2014 and
the core principle of `PlotFTIR` is to enable scientists and researchers to follow these 'simple rules'.

![Example FTIR spectra produced by `PlotFTIR`.\label{fig:example}](./paper-biodiesel.png)

Expand All @@ -57,22 +58,22 @@ packages. This permits complex baseline, smoothing, or derivative calculations i
clustering, or ANOVA in `ChemoSpec`, and finishing with pretty plotting in `PlotFTIR`, all in one workflow.

`PlotFTIR` supports annotation of graphics with markers and labels, simple title and legend changes, sample renaming
functions, and output options. It also provides logical default graphical parameters, including titles, legends,
functions, and output options. It also provides domain-specific default graphical parameters, including titles, legends,
axis labels, color palettes, and the inversion of the x-axis typical of IR spectral images. It does this in contrast to
the other `R` packages for FTIR which focus on spectra statistics or processing, but ignore the graphical requirements
of publishing journal articles or reports (i.e. producing plots with normal x-axis orientation, default ggplot2 colour
palettes and labels, no support for annotation beyond ggplot functions, etc.) [@teickner:2022; @hanson:2024].
palettes and labels, no support for annotation without directly using ggplot functions, etc.) [@teickner:2022; @hanson:2024].

While `PlotFTIR` produces graphics using `ggplot2` [@wickham:2016], it enables novice users to produce graphics easily
without preventing advanced users from performing customization. Users need not know `ggplot2` functions to produce
`PlotFTIR` graphics, instead, the graphical functions in `PlotFTIR` are designed to be used in a traditional step-wise
or piped fashion where multiple graphical manipulations can be performed sequentially. However, should users more
comfortable with `R` and `ggplot2` feel the need, the entire plot can be modified to their purposes with `ggplot2`
manipulations.

The documentation for `PlotFTIR` is available in English and French (including having default French labels and titles
available for plotting by setting `lang = 'fr'` in the initial arguments for the plot).
manipulations. `PlotFTIR` uses, by default, colourblind-friendly palettes following best practices at outline elsewhere
[@nunez:2018; @crameri:2020].

The documentation for `PlotFTIR` is available in English and French (including having default French language labels
and titles available for plotting by setting `lang = 'fr'` in the initial arguments for the plot or as a system option).

# Acknowledgements

Expand Down

0 comments on commit 2917644

Please sign in to comment.