## Sunday, August 25, 2019

### Finding potential reviewers using Scholia

Now, yesterday I had to invite reviewers for a submission to the Journal of Cheminformatics. This can be hard, and is harder when more authors are involved, from multiple institutes. Existing tools by publishers (including SpringerNature) do not exceed in detecting possible CoIs. In fact, they already have trouble finding authors with expert knowledge. This is where I come in. But it's easy to overlook possible CoI. Anecdotally, I once send our a review request by accident to a reviewer sitting in the same corridor.

So, I want safety checks. The more, the better. Same institute/city? Better not. Published together in the past three years? Maybe. Currently collaborating? No one checks joined grants. Seriously, we rely on honesty from the reviewers (though open peer review would encourage that honesty even a bit more). But FAIR data can help us here. This is, for example, one reason why I am happy the journal now requires ORCIDs for all authors of a manuscript (see doi:10.1186/s13321-019-0365-4).

Finding potential reviewers using Scholia: a recipe

So, I have a set of author ORCIDs of a submitted manuscript, and a list of potential reviewers... how do I know if any two on the two lists have recently worked/published together. First, I can make a WDQS query like https://w.wiki/7QU to get the items for the ORCIDs (for a published article, not the submission):

I can extend this query to look up and summarize these authors in #Scholia with this query, https://w.wiki/7QV:

This Scholia page immediately shows me which articles these authors wrote together. I can now just add the Wikidata QID of the prospective reviewer and see what and when they co-authors... let's say I have Noel O'Boyle in mind as reviewer, I add ",Q28540731" to the Scholia URL and get https://tools.wmflabs.org/scholia/authors/Q28194918,Q32565639,Q57415846,Q28540731:

I immediately see that Noel has not published together with the authors of this manuscript. Of course, I have to realize that Wikidata/Wikicite is not complete, but at least gives me some extra safety check. Second, this also does not take into account if they work at the same institute, or have an academic history, as @Ben_C_J mentioned. It also ignores that Noel works at a company collaborating with PubChem, the project of the authors. For that, a different query approach is needed.

A final note, everyone can check if they are in Wikidata with this Scholia URL pattern: https://tools.wmflabs.org/scholia/orcid/${ORCID} where you replace the last bit with some ORCID, e.g. for me: https://tools.wmflabs.org/scholia/orcid/0000-0001-7542-0286. ## Sunday, August 18, 2019 ### References, citations, and bibliographies. Oh, and tools and formats and APIs. Give an explorer some tools, and they will study things, they will find new (or better) answers. Every scientist, boy/girl scout, teacher knows this. Give a kid a ball, and they will invent a game. Give them a magnifier, and they will explore a new world. In the first two, hundreds of years of science, the instruments where physical things, and often the instrument is merely the human brain. In the past 30 years, electronic brains (aka software) has become an increasingly important instrument in software. It's not judgmental, biased, but, of course, only as good as the source code. So, in 1994 I got a new instrument: the Internet (yes, with a capital at the time). One of the things I did at the time was play with new instruments. For example, I played with DocBook. But DocBook did not have BibTeX. So, I wrote BibTex for DocBook. I called it JReferences. It worked for me. Give an explorer some tools, and they will study things. I got educated and become a scholar. Now, one thing I love is to show people new instruments (which I do with this blog, for example) and to educate people in the tricks of doing research and being a scholar (~0.5 FTE of my day job). When Lars found an interesting topic, I only had to give him the tools and he would use them. And with time, he started developing new tools, new instruments. Now fairly, he's more dedicated than me, and the tool I want to blog about is so much more well-done than my JReferences :)  Top half of the first PDF page of the article. So, at some point I realized that it was worth writing it up, and I advised that. And he did. All I had to do is give him the instruments and explain some of the scholarly tricks, and he applied them very well, resulting in this PeerJ Computer Science publication: Citation.js: a format-independent, modular bibliography tool for the browser and command line (doi:10.7717/peerj-cs.214). Give an explorer some tools, and they will study things, and they will improve our world. So, Lars gave me a new instrument: citation.js. In the more than two years the tool now exists, I have used it for two things: first, I used it on my website to give references of typical literature. Second, I use it for the Groovy Cheminformatics with the Chemistry Development Kit and A lot of Bioclipse Scripting Language examples books, as explained in this blog post. Now, Lars had already implemented a number of features requests I put in. The Altmetric logo was one of them, but also ORCID plugin, that will create a bibliography with just a short snippet of JavaScript and your ORCID identifier (oh, and a populated ORCID profile, of course). He told me to use his template tool, and I gave it a try. I think I was an early adopter and the amount of documentation has improved since Friday, but with his help I wrote a plugin for PubMed identifiers. So, you can now simply put references in your webpages by just listing their PubMed identifiers (I used this tool to create a custom citation.js bundle with DOI, PubMed, and CSL support): <html> <head> <script src="./citation.js" type="text/javascript"></script> <script> const { Cite } = require('citation-js') async function main (pmid) { let example = await Cite.async(pmid) let output = example.format('bibliography', { format: 'html', template: 'vancouver', lang: 'en-US', append ({DOI}) { return doi:${DOI} }
})
document.getElementById("placeholder").innerHTML = output
}
</script>
<div id="placeholder">
</div>
</body>
</html>


Awesome! Give me some instrument, and I will try to find time to use it to study things. I think I'll be using citation.js in many projects in the coming years :) Note that the append() functionality can be used to add Altmetrics buttons or links to, say, EuropePMC. Well, just read his paper.

Give some a kid, and they will be proud.

## Sunday, August 11, 2019

### Structure of colibactin elucidated

 Structure of colibactin.
Structure elucidation is still a thing. C&EN reported yesterday that a team has published the structure of colibactin (doi:10.1126/science.aax2685), previously not known, despite the major human health impact (cancer). Now, since the article did not seem to have a SMILES, InChI, InChIKey, or even an IUPAC name, I hope I redrew it correctly (see right). The manuscript and supplementary information is, btw, massive in experimental data. Sadly, little of that is FAIR :(

And because there is no open source IUPAC name generator, I cannot provide that either. But I've submitted the structure to PubChem, so hopefully we have the IUPAC name soon.

In the past I would have provided this info in my blog, but we now have Wikidata and Scholia. So, I created a new Wikidata item for the structure, with some initial info, like SMILES, InChI, and InChIKey (using Bacting, of course):

The new publication does not seem to provide experimental physchem properties of colibactin, but before reading the article in detail, I get the impression they simply do not get to synthesize enough of the compound to do such measurements. They do provide NMR and MS data, though. A lot.

Colibactin is one of those compounds a lot was already known about the biology, and there are some 42 articles in Wikidata that discuss the compound and its biological properties, and I linked them to the new item for the compound, and did some additional annotation, giving this nice Scholia page with this topic graph:

## Sunday, August 04, 2019

### Contributing to Climate Research?

As a chemist/biologist, my day-to-day work is not really related to climate research. Yet, the effects of the crisis are, of course. I have been pondering how I could contribute my small bits. And after some weeks, I realized that I could repurpose the Zika Corpus idea developed by Daniel Mietchen. And, of course, then there is our Scholia project, where annotation of research articles are visualized. So, given that the climate crisis is a truly global problem, I continued what others had started before me: annotating climate research articles with the region or location they are associated with. That way, you can look up the effects of the climate crisis in your own region.

Mind you, most literature is not annotated with main subject yet, let alone country. But that's at least something I can do (along with taking the train as often as possible, to replace the airplane). And you can join: here's the list of climate change articles without (additional) subject annotation. Another interesting annotation you can do: species.

Europe

Africa (part of it; it's a huge continent!)

U.S.A.

### Nanoinformatics page in Wikipedia

This spring I contributed to a joined project, coordinated by the NanoWG, to write a Wikipedia article about nanoinformatics (funded by NanoCommons). I dived into digging up the history of the term nanoinformatics, and isolate a few early sources where the terms was first used, coined if you like. At the same time, the page needed to give an encyclopedic summary of the research field. Thanks to everyone who contributed, in particularly John, Mark, and Fred!

I think we succeeded quite well, and the page has become a rich source, tho far from extensive, of literature. If you want a longer list of nanoinformatics literature, then perhaps check out the Scholia page about nanoinformatics (and notice the RSS feed, to get informed about new nanoinformatics articles):