<?xml version="1.0" encoding="utf-8"?><feed xmlns="http://www.w3.org/2005/Atom" ><generator uri="https://jekyllrb.com/" version="4.3.4">Jekyll</generator><link href="https://chem-bla-ics.linkedchemistry.info/feed/by_tag/nanosafety.xml" rel="self" type="application/atom+xml" /><link href="https://chem-bla-ics.linkedchemistry.info/" rel="alternate" type="text/html" /><updated>2026-02-28T20:19:43+00:00</updated><id>https://chem-bla-ics.linkedchemistry.info/feed/by_tag/nanosafety.xml</id><title type="html">chem-bla-ics</title><subtitle>Chemblaics (pronounced chem-bla-ics) is the science that uses open science and computers to solve problems in chemistry, biochemistry and related fields.</subtitle><author><name>Egon Willighagen</name></author><entry><title type="html">Reusing data: two new papers</title><link href="https://chem-bla-ics.linkedchemistry.info/2024/03/17/two-papers.html" rel="alternate" type="text/html" title="Reusing data: two new papers" /><published>2024-03-17T00:00:00+00:00</published><updated>2024-03-17T00:00:00+00:00</updated><id>https://chem-bla-ics.linkedchemistry.info/2024/03/17/two-papers</id><content type="html" xml:base="https://chem-bla-ics.linkedchemistry.info/2024/03/17/two-papers.html"><![CDATA[<p>My research is about the interaction of (machine) representation and the impact on the success of
data analysis (matchine learning, chemometrics, AI, etc). See the posts
<a href="https://chem-bla-ics.linkedchemistry.info/2010/08/09/molecular-chemometrics-principles-1.html">about</a>
<a href="https://chem-bla-ics.linkedchemistry.info/2010/08/12/molecular-chemometrics-principles-2-be.html">molecular</a>
<a href="https://chem-bla-ics.linkedchemistry.info/2010/08/14/molecular-chemometrics-principles-3.html">chemometrics</a>.
This got me into <a href="https://chem-bla-ics.linkedchemistry.info/tag/fair">FAIR</a>: making data interoperable
and being able to (really) reuse data is the starting point of doing research.</p>

<p>So, when I get the chance to see something where I worked on to make more FAIR actually being used,
I love to push the boundaries of FAIR a bit extra. The study of representation of molecules and molecular
systems is not quite a popular science, but I find it important. Two new papers got recently published
to which I contributed from this perspective.</p>

<p>The first paper by Anna Niarakis <i>et al.</i> is about using the SARS-CoV-2/COVID-19 knowledge base we
have collected of the past 4 years (doi:<a href="https://doi.org/10.3389/fimmu.2023.1282859">10.3389/fimmu.2023.1282859</a>).
For me, this started with a WikiPathways with early knowledge about the virus proteins. I think
in this and earlier papers, we improved our open science and bioinformatics and are actually
more ready for a next pandemic, which inevitably will come.</p>

<p>The second paper by Alfaro Serrano <i>et al.</i> is about how access to data remains key to many
things, and this, obviously, includes the Sustainable Development Goals (SDGs)
(doi:<a href="https://doi.org/10.1039/D3SU00148B">10.1039/D3SU00148B</a>). When it comes down
to the face/off of FAIR versus Open, I think Open has more impact, hands-down.</p>

<p>About the latter, I recently wrote up ten simple actions you can take to make your
nanosafety research output more FAIR (doi:<a href="https://doi.org/10.5281/zenodo.10533126">10.5281/zenodo.10533126</a>).</p>]]></content><author><name>Egon Willighagen</name></author><category term="covid19" /><category term="fair" /><category term="nanosafety" /><category term="nanocommons" /><category term="doi:10.3389/FIMMU.2023.1282859" /><category term="doi:10.1039/D3SU00148B" /><category term="doi:10.5281/ZENODO.10533126" /><summary type="html"><![CDATA[My research is about the interaction of (machine) representation and the impact on the success of data analysis (matchine learning, chemometrics, AI, etc). See the posts about molecular chemometrics. This got me into FAIR: making data interoperable and being able to (really) reuse data is the starting point of doing research.]]></summary></entry><entry><title type="html">Data Curation: 5% inspiration, 95% frustration (cleaning up data inconsistencies)</title><link href="https://chem-bla-ics.linkedchemistry.info/2018/09/16/data-curation-5-inspiration-95.html" rel="alternate" type="text/html" title="Data Curation: 5% inspiration, 95% frustration (cleaning up data inconsistencies)" /><published>2018-09-16T00:00:00+00:00</published><updated>2018-09-16T00:00:00+00:00</updated><id>https://chem-bla-ics.linkedchemistry.info/2018/09/16/data-curation-5-inspiration-95</id><content type="html" xml:base="https://chem-bla-ics.linkedchemistry.info/2018/09/16/data-curation-5-inspiration-95.html"><![CDATA[<p><span style="width: 40%; display: block; margin-left: auto; margin-right: auto; float: right">
<img src="/assets/images/Screenshot_20180916_170915.png" /> <br />
Slice of the spreadsheet in the supplementary info.
</span></p>

<p>Just some bit of cleaning I scripted today for a number of toxicology end points in a database published some time ago the
zero-APC Open Access (CC_BY) journal <a href="https://www.beilstein-journals.org/bjnano/">Beilstein of Journal of Nanotechnology</a>,
NanoE-Tox (doi:<a href="https://www.beilstein-journals.org/bjnano/articles/6/183">10.3762/bjnano.6.183</a>).</p>

<p>The curation I am doing is to redistribute the data in the eNanoMapper database (see doi:<a href="https://doi.org/10.3762/bjnano.6.165/">10.3762/bjnano.6.165</a>)
and thus with ontology annotation (see doi:<a href="https://doi.org/10.1186/s13326-015-0005-5">10.1186/s13326-015-0005-5</a>):</p>

<div class="language-groovy highlighter-rouge"><div class="highlight"><pre class="highlight"><code><span class="n">recognizedToxicities</span> <span class="o">=</span> <span class="o">[</span>
  <span class="s2">"EC10"</span><span class="o">:</span> <span class="s2">"http://www.bioassayontology.org/bao#BAO_0001263"</span><span class="o">,</span>
  <span class="s2">"EC20"</span><span class="o">:</span> <span class="s2">"http://www.bioassayontology.org/bao#BAO_0001235"</span><span class="o">,</span>
  <span class="s2">"EC25"</span><span class="o">:</span> <span class="s2">"http://www.bioassayontology.org/bao#BAO_0001264"</span><span class="o">,</span>
  <span class="s2">"EC30"</span><span class="o">:</span> <span class="s2">"http://www.bioassayontology.org/bao#BAO_0000599"</span><span class="o">,</span>
  <span class="s2">"EC50"</span><span class="o">:</span> <span class="s2">"http://www.bioassayontology.org/bao#BAO_0000188"</span><span class="o">,</span>
  <span class="s2">"EC80"</span><span class="o">:</span> <span class="s2">"http://purl.enanomapper.org/onto/ENM_0000053"</span><span class="o">,</span>
  <span class="s2">"EC90"</span><span class="o">:</span> <span class="s2">"http://www.bioassayontology.org/bao#BAO_0001237"</span><span class="o">,</span>
  <span class="s2">"IC50"</span><span class="o">:</span> <span class="s2">"http://www.bioassayontology.org/bao#BAO_0000190"</span><span class="o">,</span>
  <span class="s2">"LC50"</span><span class="o">:</span> <span class="s2">"http://www.bioassayontology.org/bao#BAO_0002145"</span><span class="o">,</span>
  <span class="s2">"MIC"</span><span class="o">:</span>  <span class="s2">"http://www.bioassayontology.org/bao#BAO_0002146"</span><span class="o">,</span>
  <span class="s2">"NOEC"</span><span class="o">:</span> <span class="s2">"http://purl.enanomapper.org/onto/ENM_0000060"</span><span class="o">,</span>
  <span class="s2">"NOEL"</span><span class="o">:</span> <span class="s2">"http://purl.enanomapper.org/onto/ENM_0000056"</span>
<span class="o">]</span>
</code></pre></div></div>

<p>With 402(!) variants left. Many do not have an ontology term yet, and I
<a href="https://github.com/enanomapper/ontologies/issues/143">filed a feature request</a>.</p>

<p>Units:</p>

<div class="language-groovy highlighter-rouge"><div class="highlight"><pre class="highlight"><code><span class="n">recognizedUnits</span> <span class="o">=</span> <span class="o">[</span>
  <span class="s2">"g/L"</span><span class="o">:</span> <span class="s2">"g/L"</span><span class="o">,</span>
  <span class="s2">"g/l"</span><span class="o">:</span> <span class="s2">"g/l"</span><span class="o">,</span>
  <span class="s2">"mg/L"</span><span class="o">:</span> <span class="s2">"mg/L"</span><span class="o">,</span>
  <span class="s2">"mg/ml"</span><span class="o">:</span> <span class="s2">"mg/ml"</span><span class="o">,</span>
  <span class="s2">"mg/mL"</span><span class="o">:</span> <span class="s2">"mg/mL"</span><span class="o">,</span>
  <span class="s2">"µg/L of food"</span><span class="o">:</span> <span class="s2">"µg/L"</span><span class="o">,</span>
  <span class="s2">"µg/L"</span><span class="o">:</span> <span class="s2">"µg/L"</span><span class="o">,</span>
  <span class="s2">"µg/mL"</span><span class="o">:</span> <span class="s2">"µg/mL"</span><span class="o">,</span>
  <span class="s2">"mg Ag/L"</span><span class="o">:</span> <span class="s2">"mg/L"</span><span class="o">,</span>
  <span class="s2">"mg Cu/L"</span><span class="o">:</span> <span class="s2">"mg/L"</span><span class="o">,</span>
  <span class="s2">"mg Zn/L"</span><span class="o">:</span> <span class="s2">"mg/L"</span><span class="o">,</span>
  <span class="s2">"µg dissolved Cu/L"</span><span class="o">:</span> <span class="s2">"µg/L"</span><span class="o">,</span>
  <span class="s2">"µg dissolved Zn/L"</span><span class="o">:</span> <span class="s2">"µg/L"</span><span class="o">,</span>
  <span class="s2">"µg Ag/L"</span><span class="o">:</span> <span class="s2">"µg/L"</span><span class="o">,</span>
  <span class="s2">"fmol/L"</span><span class="o">:</span> <span class="s2">"fmol/L"</span><span class="o">,</span>

  <span class="s2">"mmol/g"</span><span class="o">:</span> <span class="s2">"mmol/g"</span><span class="o">,</span>
  <span class="s2">"nmol/g fresh weight"</span><span class="o">:</span> <span class="s2">"nmol/g"</span><span class="o">,</span>
  <span class="s2">"µg Cu/g"</span><span class="o">:</span> <span class="s2">"µg/g"</span><span class="o">,</span>
  <span class="s2">"mg Ag/kg"</span><span class="o">:</span> <span class="s2">"mg/kg"</span><span class="o">,</span>
  <span class="s2">"mg Zn/kg"</span><span class="o">:</span> <span class="s2">"mg/kg"</span><span class="o">,</span>
  <span class="s2">"mg Zn/kg  d.w."</span><span class="o">:</span> <span class="s2">"mg/kg"</span><span class="o">,</span>
  <span class="s2">"mg/kg of dry feed"</span><span class="o">:</span> <span class="s2">"mg/kg"</span><span class="o">,</span>
  <span class="s2">"mg/kg"</span><span class="o">:</span> <span class="s2">"mg/kg"</span><span class="o">,</span>
  <span class="s2">"g/kg"</span><span class="o">:</span> <span class="s2">"g/kg"</span><span class="o">,</span>
  <span class="s2">"µg/g dry weight sediment"</span><span class="o">:</span> <span class="s2">"µg/g"</span><span class="o">,</span>
  <span class="s2">"µg/g"</span><span class="o">:</span> <span class="s2">"µg/g"</span>
<span class="o">]</span>
</code></pre></div></div>

<p>Oh, and don’t get me started on actual values, with endpoint values, as ranges, errors, etc. That variety is
not the problem, but the lack of FAIR-ness makes the whole really hard to process. I now have something like:</p>

<div class="language-groovy highlighter-rouge"><div class="highlight"><pre class="highlight"><code><span class="n">prop</span> <span class="o">=</span> <span class="n">prop</span><span class="o">.</span><span class="na">replace</span><span class="o">(</span><span class="s2">","</span><span class="o">,</span> <span class="s2">"."</span><span class="o">)</span>
<span class="k">if</span> <span class="o">(</span><span class="n">prop</span><span class="o">.</span><span class="na">substring</span><span class="o">(</span><span class="mi">1</span><span class="o">).</span><span class="na">contains</span><span class="o">(</span><span class="s2">"-"</span><span class="o">))</span> <span class="o">{</span>
  <span class="n">rdf</span><span class="o">.</span><span class="na">addTypedDataProperty</span><span class="o">(</span>
    <span class="n">store</span><span class="o">,</span> <span class="n">endpointIRI</span><span class="o">,</span> <span class="s2">"${oboNS}STATO_0000035"</span><span class="o">,</span>
    <span class="n">prop</span><span class="o">,</span> <span class="s2">"${xsdNS}string"</span>
  <span class="o">)</span>
  <span class="n">rdf</span><span class="o">.</span><span class="na">addDataProperty</span><span class="o">(</span>
    <span class="n">store</span><span class="o">,</span> <span class="n">endpointIRI</span><span class="o">,</span> <span class="s2">"${ssoNS}has-unit"</span><span class="o">,</span> <span class="n">units</span>
  <span class="o">)</span>
<span class="o">}</span> <span class="k">else</span> <span class="k">if</span> <span class="o">(</span><span class="n">prop</span><span class="o">.</span><span class="na">contains</span><span class="o">(</span><span class="s2">"±"</span><span class="o">))</span> <span class="o">{</span>
  <span class="n">rdf</span><span class="o">.</span><span class="na">addTypedDataProperty</span><span class="o">(</span>
    <span class="n">store</span><span class="o">,</span> <span class="n">endpointIRI</span><span class="o">,</span> <span class="s2">"${oboNS}STATO_0000035"</span><span class="o">,</span>
    <span class="n">prop</span><span class="o">,</span> <span class="s2">"${xsdNS}string"</span>
  <span class="o">)</span>
  <span class="n">rdf</span><span class="o">.</span><span class="na">addDataProperty</span><span class="o">(</span>
    <span class="n">store</span><span class="o">,</span> <span class="n">endpointIRI</span><span class="o">,</span> <span class="s2">"${ssoNS}has-unit"</span><span class="o">,</span> <span class="n">units</span>
  <span class="o">)</span>
<span class="o">}</span> <span class="k">else</span> <span class="k">if</span> <span class="o">(</span><span class="n">prop</span><span class="o">.</span><span class="na">contains</span><span class="o">(</span><span class="s2">"&lt;"</span><span class="o">))</span> <span class="o">{</span>
<span class="o">}</span> <span class="k">else</span> <span class="o">{</span>
  <span class="n">rdf</span><span class="o">.</span><span class="na">addTypedDataProperty</span><span class="o">(</span>
    <span class="n">store</span><span class="o">,</span> <span class="n">endpointIRI</span><span class="o">,</span> <span class="s2">"${ssoNS}has-value"</span><span class="o">,</span> <span class="n">prop</span><span class="o">,</span>
    <span class="s2">"${xsdNS}double"</span>
  <span class="o">)</span>
  <span class="n">rdf</span><span class="o">.</span><span class="na">addDataProperty</span><span class="o">(</span>
    <span class="n">store</span><span class="o">,</span> <span class="n">endpointIRI</span><span class="o">,</span> <span class="s2">"${ssoNS}has-unit"</span><span class="o">,</span> <span class="n">units</span>
  <span class="o">)</span>
<span class="o">}</span>
</code></pre></div></div>

<p>But let me make clear: I can actually do this, add more data to the eNanoMapper database (with
<a href="https://tools.wmflabs.org/scholia/github/vedina">Nina</a>), only because the developers of this database made their data
available under an Open license (CC-BY, to be precise), allowing me to reuse, modify (change format), and redistribute
it. Thanks to the authors. Data curation is expensive, whether I do it, or if the authors of the database did. They
already did a lot of data curation. But only because of Open licenses, <strong>we only have to do this once</strong>.</p>]]></content><author><name>Egon Willighagen</name></author><category term="curation" /><category term="toxicology" /><category term="nanosafety" /><category term="cito:usesDataFrom:10.3762/bjnano.6.183" /><category term="doi:10.3762/BJNANO.6.165" /><category term="doi:10.1186/S13326-015-0005-5" /><summary type="html"><![CDATA[Slice of the spreadsheet in the supplementary info.]]></summary><media:thumbnail xmlns:media="http://search.yahoo.com/mrss/" url="https://chem-bla-ics.linkedchemistry.info/assets/images/Screenshot_20180916_170915.png" /><media:content medium="image" url="https://chem-bla-ics.linkedchemistry.info/assets/images/Screenshot_20180916_170915.png" xmlns:media="http://search.yahoo.com/mrss/" /></entry><entry><title type="html">New paper: “Integration among databases and data sets to support productive nanotechnology: Challenges and recommendations”</title><link href="https://chem-bla-ics.linkedchemistry.info/2017/12/15/new-paper-integration-among-databases.html" rel="alternate" type="text/html" title="New paper: “Integration among databases and data sets to support productive nanotechnology: Challenges and recommendations”" /><published>2017-12-15T00:00:00+00:00</published><updated>2017-12-15T00:00:00+00:00</updated><id>https://chem-bla-ics.linkedchemistry.info/2017/12/15/new-paper-integration-among-databases</id><content type="html" xml:base="https://chem-bla-ics.linkedchemistry.info/2017/12/15/new-paper-integration-among-databases.html"><![CDATA[<p><img style="float: right;" src="/assets/images/1-s2.0-S2452074817301398-gr1.png" width="200" alt="Figure 1 from the NanoImpact article. CC-BY." />
The U.S.A and European nanosafety communities have a longstanding history of collaboration. On both sides there are working groups,
<a href="https://nciphub.org/groups/nanowg">NanoWG</a> and <a href="https://www.nanosafetycluster.eu/working-groups/wg-f-data-management.html">WG-F</a> (previously called
WG4) of the NanoSafety Cluster. I have been chair of WG4 for about three years and still active in the group, though in the past half year, without
dedicated funding, less active. That is already changing again with the imminent start of the
<a href="https://twitter.com/iseult5/status/836879814581698560">NanoCommons</a> project.</p>

<p>One of these collaborations resulted in a series of papers around data curation (see
doi:<a href="https://doi.org/10.1039/C5NR08944A">10.1039/C5NR08944A</a> and
doi:<a href="https://doi.org/10.3762/bjnano.6.189">10.3762/bjnano.6.189</a>). Part of this effort was also an survey about the state of databases. A good
number of databases responded to the call. It turned out non-trivial to analyse the results and write up a report around it with recommendations.
The first version was submitted and rejected, and with fresh leadership, the paper underwent a significant restructuring by
<a href="http://www.codata.org/events/codata-prize/2006-john-rumble-usa">John Rumble</a> and resubmitted to Elsevier’s
<a href="http://www.sciencedirect.com/science/journal/24520748">NanoImpact</a> and now online
(doi:<a href="http://dx.doi.org/10.1016/j.impact.2017.11.002">10.1016/j.impact.2017.11.002</a>).</p>

<p>The paper outlines an overview of challenges and a recommendation to the community on how to proceed. That is, basically, how should projects
like <a href="https://search.data.enanomapper.net/">eNanoMapper</a>, <a href="https://cananolab.nci.nih.gov/caNanoLab/">caNanoLab</a>, and
<a href="https://www.nanomaterialregistry.org/">Nanomaterial Registry</a> evolve to, and what might the
<a href="https://echa.europa.eu/-/eu-observatory-for-nanomaterials-launched">European Union Observatory for Nanomaterials</a> (EUON) look like. BTW, a
similar paper by Tropsha et al. was recently published the other week with a focus on the USA database ecosystem
(doi:<a href="https://doi.org/10.1038/nnano.2017.233">10.1038/nnano.2017.233</a>).</p>

<p>Have fun reading <a href="https://doi.org/10.1016/j.impact.2017.11.002">it</a>, and if you are working in a related field, please join
either of the two aforementioned working groups! And a huge thanks to everyone involved, particular Sandra, John, and Christine.</p>]]></content><author><name>Egon Willighagen</name></author><category term="nanosafety" /><category term="justdoi:10.1039/C5NR08944A" /><category term="justdoi:10.3762/bjnano.6.189" /><category term="doi:10.1016/J.IMPACT.2017.11.002" /><category term="justdoi:10.1038/nnano.2017.233" /><category term="enanomapper" /><category term="nanocommons" /><category term="eunsc" /><summary type="html"><![CDATA[The U.S.A and European nanosafety communities have a longstanding history of collaboration. On both sides there are working groups, NanoWG and WG-F (previously called WG4) of the NanoSafety Cluster. I have been chair of WG4 for about three years and still active in the group, though in the past half year, without dedicated funding, less active. That is already changing again with the imminent start of the NanoCommons project.]]></summary><media:thumbnail xmlns:media="http://search.yahoo.com/mrss/" url="https://chem-bla-ics.linkedchemistry.info/assets/images/1-s2.0-S2452074817301398-gr1.png" /><media:content medium="image" url="https://chem-bla-ics.linkedchemistry.info/assets/images/1-s2.0-S2452074817301398-gr1.png" xmlns:media="http://search.yahoo.com/mrss/" /></entry><entry><title type="html">Looking for a PhD and a Postdoc to work on Open Science Nanosafety</title><link href="https://chem-bla-ics.linkedchemistry.info/2013/11/08/looking-for-phd-and-postdoc-to-work-on.html" rel="alternate" type="text/html" title="Looking for a PhD and a Postdoc to work on Open Science Nanosafety" /><published>2013-11-08T00:00:00+00:00</published><updated>2013-11-08T00:00:00+00:00</updated><id>https://chem-bla-ics.linkedchemistry.info/2013/11/08/looking-for-phd-and-postdoc-to-work-on</id><content type="html" xml:base="https://chem-bla-ics.linkedchemistry.info/2013/11/08/looking-for-phd-and-postdoc-to-work-on.html"><![CDATA[<p>I am happy that I got my first research grant awarded (EU FP7), which should start after all the contracts are signed,
etc, somewhere early 2014. The project is about setting up data needs for the analysis of nanosafety studies. And for this,
I have the below two position vacancies available now. If you are keen on doing Open Science (CDK, Bioclipse, OpenTox, WikiPathways, …, …),
working within the European <a href="http://www.nanosafetycluster.eu/">NanoSafety Cluster</a>, and have an affinity with understanding the
systems biology of nanomaterials, then you may be interested in applying.</p>

<p><strong>PhD position</strong></p>

<p><img src="/assets/images/vac1.png" alt="" /></p>

<p><strong>Postdoc position</strong></p>

<p><img src="/assets/images/vac2.png" alt="" /></p>]]></content><author><name>Egon Willighagen</name></author><category term="nanosafety" /><category term="enanomapper" /><category term="opentox" /><category term="ontology" /><summary type="html"><![CDATA[I am happy that I got my first research grant awarded (EU FP7), which should start after all the contracts are signed, etc, somewhere early 2014. The project is about setting up data needs for the analysis of nanosafety studies. And for this, I have the below two position vacancies available now. If you are keen on doing Open Science (CDK, Bioclipse, OpenTox, WikiPathways, …, …), working within the European NanoSafety Cluster, and have an affinity with understanding the systems biology of nanomaterials, then you may be interested in applying.]]></summary><media:thumbnail xmlns:media="http://search.yahoo.com/mrss/" url="https://chem-bla-ics.linkedchemistry.info/assets/images/vac1.png" /><media:content medium="image" url="https://chem-bla-ics.linkedchemistry.info/assets/images/vac1.png" xmlns:media="http://search.yahoo.com/mrss/" /></entry></feed>