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kheal committed Dec 12, 2024
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16 changes: 6 additions & 10 deletions docs/README_LCMS_LIPID.md
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@@ -1,9 +1,6 @@
# Lipidomics Workflow (v1.0.0)

<figure>
<img src="metamsworkflow.png" alt="metamsworkflow.png" />
<figcaption>image</figcaption>
</figure>
![](metamsworkflow.png)

#TODO KRH: replace with lipid diagram when available

Expand Down Expand Up @@ -76,7 +73,6 @@ workflow does not use retention time scoring.
<https://nmdcdemo.emsl.pnnl.gov/lipidomics/blanchard_11_8ws97026/Blanch_Nat_Lip_H_32_AB_O_19_NEG_25Jan18_Brandi-WCSH5801.raw>
- Example CoreMS Parameter file (applicable to the example dataset):
<https://nmdcdemo.emsl.pnnl.gov/lipidomics/parameter_files/emsl_lipidomics_corems_params.toml>
#TODO KRH: still needs to be uploaded
- Example Scan Translator file (applicable to the example dataset):
<https://nmdcdemo.emsl.pnnl.gov/lipidomics/parameter_files/emsl_lipidomics_scan_translator.toml>

Expand All @@ -88,7 +84,7 @@ MetaMS package (wdl/metaMS_lipidomics.wdl).
Example command to run the workflow:

```
miniwdl run wdl/metaMS_lipidomics.wdl -i wdl/metams_input_lipidomics.json --verbose --no-cache --copy-input-files
miniwdl run wdl/metaMS_lipidomics.wdl -i metams_input_lipidomics.json --verbose --no-cache --copy-input-files
```

### Inputs
Expand All @@ -104,9 +100,9 @@ The following inputs are required (declared in the input json file):
- Workflow inputs
- CoreMS Parameter file (.toml)
- Scan Translator Parameter file (.toml)
- MetabRef configuration key (metabref.token). See \[MetabRef
documentation\] (<https://metabref.emsl.pnnl.gov/api>) for how
to generate a token.
- MetabRef configuration key (metabref.token). See MetabRef
documentation (<https://metabref.emsl.pnnl.gov/api>) for how to
generate a token.
- Cores (optional input)
- How many cores to use for processing. Default is 1.

Expand All @@ -124,7 +120,7 @@ The following inputs are required (declared in the input json file):
## Version History

- v1.0.0: Initial release of the lipidomics workflow #TODO KRH: update
wtih releease date when available
wtih release date when available

## Point of contact

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12 changes: 5 additions & 7 deletions docs/index_lipid.html
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<h1 id="lipidomics-workflow-v1.0.0">Lipidomics Workflow (v1.0.0)</h1>
<figure>
<img src="metamsworkflow.png" alt="metamsworkflow.png" />
<figcaption>image</figcaption>
</figure>
<p>#TODO KRH: replace with lipid diagram when available</p>
<h2 id="overview">Overview</h2>
Expand Down Expand Up @@ -61,16 +60,15 @@ <h2 id="test-datasets">Test datasets</h2>
href="https://nmdcdemo.emsl.pnnl.gov/lipidomics/blanchard_11_8ws97026/Blanch_Nat_Lip_H_32_AB_O_19_NEG_25Jan18_Brandi-WCSH5801.raw">https://nmdcdemo.emsl.pnnl.gov/lipidomics/blanchard_11_8ws97026/Blanch_Nat_Lip_H_32_AB_O_19_NEG_25Jan18_Brandi-WCSH5801.raw</a></li>
<li>Example CoreMS Parameter file (applicable to the example dataset):
<a
href="https://nmdcdemo.emsl.pnnl.gov/lipidomics/parameter_files/emsl_lipidomics_corems_params.toml">https://nmdcdemo.emsl.pnnl.gov/lipidomics/parameter_files/emsl_lipidomics_corems_params.toml</a>
#TODO KRH: still needs to be uploaded</li>
href="https://nmdcdemo.emsl.pnnl.gov/lipidomics/parameter_files/emsl_lipidomics_corems_params.toml">https://nmdcdemo.emsl.pnnl.gov/lipidomics/parameter_files/emsl_lipidomics_corems_params.toml</a></li>
<li>Example Scan Translator file (applicable to the example dataset): <a
href="https://nmdcdemo.emsl.pnnl.gov/lipidomics/parameter_files/emsl_lipidomics_scan_translator.toml">https://nmdcdemo.emsl.pnnl.gov/lipidomics/parameter_files/emsl_lipidomics_scan_translator.toml</a></li>
</ul>
<h2 id="execution-details">Execution Details</h2>
<p>This workflow should be executed using the wdl file provided in the
MetaMS package (wdl/metaMS_lipidomics.wdl).</p>
<p>Example command to run the workflow:</p>
<pre><code>miniwdl run wdl/metaMS_lipidomics.wdl -i wdl/metams_input_lipidomics.json --verbose --no-cache --copy-input-files</code></pre>
<pre><code>miniwdl run wdl/metaMS_lipidomics.wdl -i metams_input_lipidomics.json --verbose --no-cache --copy-input-files</code></pre>
<h3 id="inputs">Inputs</h3>
<p>To use the wdl, inputs should be specified in a json file. See
example input json file in wdl/metaMS_lipidomics.wdl.</p>
Expand All @@ -86,8 +84,8 @@ <h3 id="inputs">Inputs</h3>
<ul>
<li>CoreMS Parameter file (.toml)</li>
<li>Scan Translator Parameter file (.toml)</li>
<li>MetabRef configuration key (metabref.token). See [MetabRef
documentation] (<a
<li>MetabRef configuration key (metabref.token). See MetabRef
documentation (<a
href="https://metabref.emsl.pnnl.gov/api">https://metabref.emsl.pnnl.gov/api</a>)
for how to generate a token.</li>
</ul></li>
Expand All @@ -114,7 +112,7 @@ <h3 id="outputs">Outputs</h3>
<h2 id="version-history">Version History</h2>
<ul>
<li>v1.0.0: Initial release of the lipidomics workflow #TODO KRH: update
wtih releease date when available</li>
wtih release date when available</li>
</ul>
<h2 id="point-of-contact">Point of contact</h2>
<p>Package maintainer: Katherine R. Heal &lt;<a
Expand Down
12 changes: 5 additions & 7 deletions docs/index_lipid.rst
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Expand Up @@ -2,9 +2,7 @@ Lipidomics Workflow (v1.0.0)
============================

.. figure:: metamsworkflow.png
:alt: image

image
:alt: diagram of lipid workflow

#TODO KRH: replace with lipid diagram when available

Expand Down Expand Up @@ -73,7 +71,7 @@ Test datasets
-------------

- An example dataset can be downloaded from here: https://nmdcdemo.emsl.pnnl.gov/lipidomics/blanchard_11_8ws97026/Blanch_Nat_Lip_H_32_AB_O_19_NEG_25Jan18_Brandi-WCSH5801.raw
- Example CoreMS Parameter file (applicable to the example dataset): https://nmdcdemo.emsl.pnnl.gov/lipidomics/parameter_files/emsl_lipidomics_corems_params.toml #TODO KRH: still needs to be uploaded
- Example CoreMS Parameter file (applicable to the example dataset): https://nmdcdemo.emsl.pnnl.gov/lipidomics/parameter_files/emsl_lipidomics_corems_params.toml
- Example Scan Translator file (applicable to the example dataset): https://nmdcdemo.emsl.pnnl.gov/lipidomics/parameter_files/emsl_lipidomics_scan_translator.toml

Execution Details
Expand All @@ -86,7 +84,7 @@ Example command to run the workflow:

.. code-block::
miniwdl run wdl/metaMS_lipidomics.wdl -i wdl/metams_input_lipidomics.json --verbose --no-cache --copy-input-files
miniwdl run wdl/metaMS_lipidomics.wdl -i metams_input_lipidomics.json --verbose --no-cache --copy-input-files
Inputs
~~~~~~
Expand All @@ -102,7 +100,7 @@ The following inputs are required (declared in the input json file):
- Workflow inputs
- CoreMS Parameter file (.toml)
- Scan Translator Parameter file (.toml)
- MetabRef configuration key (metabref.token). See [MetabRef documentation] (https://metabref.emsl.pnnl.gov/api) for how to generate a token.
- MetabRef configuration key (metabref.token). See MetabRef documentation (https://metabref.emsl.pnnl.gov/api) for how to generate a token.
- Cores (optional input)
- How many cores to use for processing. Default is 1.

Expand All @@ -120,7 +118,7 @@ Outputs
Version History
---------------

- v1.0.0: Initial release of the lipidomics workflow #TODO KRH: update wtih releease date when available
- v1.0.0: Initial release of the lipidomics workflow #TODO KRH: update wtih release date when available

Point of contact
----------------
Expand Down
2 changes: 1 addition & 1 deletion requirements-dev.txt
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Expand Up @@ -5,4 +5,4 @@ pyprof2calltree
memory_profiler
twine
bumpversion
pypandoc
pandoc

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