Category Archives: ChemSpider Syntheses

Micropublishing of 200 words isn’t new but the Journal of Brief Ideas is

Nature recently posted about a Journal that Publishes 200 Word Articles. The reporter commented “it is the latest online journal promises to bring a little brevity to science by accepting submissions of 200 words or less”. Initially I thought it was a Nature experiment but it isn’t. The intention around this new Journal of Brief Ideas is outlined here :

Some of the comments on the Nature post are interesting. This one from Bob Buntrock, who I know well from the Chemical Information list server probably represents a large number of people:

“200 words is not even a good abstract in most cases. Sop to the Twitter crowd. Since I do not nor plan to use social media for scientific communication, I’ll never use it and I’ll tend not to respect it.”

Personally, I BELIEVE in micropublishing. That’s why when I joined RSC over 5 years ago and we unveiled ChemSpider at our first conference in Glasgow the NEW idea that Valery Tkachenko and I pitched was to take advantage of our knowledge of cheminformatics, chemical data handling in ChemSpider and the increasing activities in blogging and microblogging and apply them to something called “ChemSpider Syntheses”. The ChemSpider Journal of Chemistry had been run as an experiment already, and is still online. We had already shown that Open Access articles such as those from MDPI Molecules could be hosted in the ChemMantis platform and marked up with interactive chemical widgets. We were already aware of the great work done by the SyntheticPages group and we chose to collaborate to create ChemSpider SyntheticPages (CSSP) as announced here.

Since then CSSP has accepted many articles and became the host of all of the Olympicene synthetic steps. The story of Olympicene is in this YouTube video and the list of synthetic steps is here. Peter Scott has told his story about CSSP and submissions have continued.

I took a look at some of these articles and if I exclude the Title, data such as NMR list of shifts and Chemicals Used then MANY ChemSpider SyntheticPages articles are about 200-250 words (i.e. the Procedure and the Authors Comments). All articles submitted to CSSP go through a fairly light review process from one of the editorial team, generally in about 24 hours, then are published and the community can comment on them – open peer review.

I also believe in the possibilities associated with Nanopublishing and nanopublications and there is work afoot to unveil some of these from text-mining efforts.

While our micropublishing efforts are focused on chemistry and syntheses specifically I believe there are other opportunities. Certainly Figshare, Slideshare and Dryad can all host micropublications already. The efforts of the Journal of Brief Ideas is a new approach and an experiment worth watching!  Good luck to them!


A chemistry data repository to serve them all

A presentation that I am giving around UK universities in September/October 2014

A chemistry data repository to serve them all

Over the past five years the Royal Society of Chemistry has become world renowned for its public domain compound database that integrates chemical structures with online resources and available data. ChemSpider regularly serves over 50,000 users per day who are seeking chemistry related data. In parallel we have used ChemSpider and available software services to underpin a number of grant-based projects that we have been involved with: Open PHACTS – a semantic web project integrating chemistry and biology data, PharmaSea – seeking out new natural products from the ocean and the National Chemical Database Service for the United Kingdom. We are presently developing a new architecture that will offer broader scope in terms of the types of chemistry data that can be hosted. This presentation will provide an overview of our Cheminformatics activities at RSC, the development of a new architecture for a data repository that will underpin a global chemistry network, and the challenges ahead, as well as our activities in releasing software and data to the chemistry community.


Dealing with the Complex Challenge of Managing Diverse Chemistry Data Online to Enable Chemistry Across the World #ACSsanfran

This is my third presentation today at the ACS meeting in San Francisco on 11th August 2014

Dealing with the Complex Challenge of Managing Diverse Chemistry Data Online to Enable Chemistry Across the World

The Royal Society of Chemistry has provided access to data associated with millions of chemical compounds via our ChemSpider database for over 5 years. During this period the richness and complexity of the data has continued to expand dramatically and the original vision for providing an integrated hub for structure-centric data has been delivered across the world to hundreds of thousands of users. With an intention of expanding the reach to cover more diverse aspects of chemistry-related data including compounds, reactions and analytical data, to name just a few data-types, we are in the process of implementing a new architecture to build a Chemistry Data Repository. The data repository will manage the challenges of associated metadata, the various levels of required security (private, shared and public) and exposing the data as appropriate using semantic web technologies. Ultimately this platform will become the host for all chemicals, reactions and analytical data contained within RSC publications and specifically supplementary information. This presentation will report on how our efforts to manage chemistry related data has impacted chemists and projects across the world and will review specifically our contributions to projects involving natural products for collaborators in Brazil and China, for the Open Source Drug Discovery project in India, and our collaborations with scientists in Russia.



Royal Society of Chemistry Activities to Develop a Data Repository for Chemistry-Specific Data

This is a presentation I have at the ACS Meeting in Dallas, Texas on March 17th 2014

Royal Society of Chemistry Activities to Develop a Data Repository for Chemistry-Specific Data 

In recent years the Royal Society of Chemistry has become known for our development of freely accessible data platforms including ChemSpider, ChemSpider Reactions and our new chemistry data repository. In order to support drug discovery RSC participates in a number of projects including the Open PHACTS semantic web project, the PharmaSea natural products discovery project and the Open Source Drug Discovery project in collaboration with a team in India. Our most recent developments include extending our efforts to support neglected diseases by the provision of high quality datasets resulting from our curation efforts to support modeling, the delivery of enhanced application programming interfaces to allow open source drug discovery teams to both source and deposit data from our chemistry databases and the provision of a micropublishing platform to report on various aspects of work supporting neglected disease drug discovery. This presentation will review our existing efforts and our plans for extended development.


Ontology work at the Royal Society of Chemistry #ACSDallas

This is a presentation at I gave at the ACS Spring meeting in Dallas, Texas on March 17th 2014

Ontology work at the Royal Society of Chemistry

We provide an overview of the use we make of ontologies at the Royal Society of Chemistry.  Our engagement with the ontology community began in 2006 with preparations for Project Prospect, which used ChEBI and other Open Biomedical Ontologies to mark up journal articles. Subsequently Project Prospect has evolved into DERA (Digitally Enhancing the RSC Archive) and we have developed further ontologies for text markup, covering analytical methods and name reactions. Most recently we have been contributing to CHEMINF, an open-source cheminformatics ontology, as part of our work on disseminating calculated physicochemical properties of molecules via the Open PHACTS. We show how we represent these properties and how it can serve as a template for disseminating different sorts of chemical information.



The importance of standards for data exchange and interchange on the Royal Society of Chemistry eScience platforms

This is my seventh and LAST talk at the ACS Meeting in Indianapolis:

The importance of standards for data exchange and interchange on the Royal Society of Chemistry eScience platforms

The Royal Society of Chemistry provides access to a number of databases hosting chemicals data, reactions, spectroscopy data and prediction services. These databases and services can be accessed via web services utilizing queries using standard data formats such as InChI and molfiles. Data can then be downloaded in standard structure and spectral formats allowing for reuse and repurposing. The ChemSpider database integrates to a number of projects external to RSC including Open PHACTS that integrates chemical and biological data. This project utilizes semantic web data standards including RDF. This presentation will provide an overview of how structure and spectral data standards have been critical in allowing us to integrate many open source tools, ease of integration to a myriad of services and underpin many of our future developments.


Digitizing documents to provide a public spectroscopy database

This is my sixth presentation at the ACS Fall Meeting in Indianapolis:

Digitizing documents to provide a public spectroscopy database

RSC hosts a number of platforms providing free access to chemistry related data. The content includes chemical compounds and associated experimental and predicted data, chemical reactions and, increasingly, spectral data. The ChemSpider database primarily contains electronic spectral data generated at the instrument, converted into standard formats such as JCAMP, then uploaded for the community to access. As a publisher RSC holds a rich source of spectral data within our scientific publications and associated electronic supplementary information. We have undertaken a project to Digitally Enable the RSC Archive (DERA) and as part of this project are converting figures of spectral data into standard spectral data formats for storage in our ChemSpider database. This presentation will report on our progress in the project and some of the challenges we have faced to date.




Engaging students in publishing on the internet early in their careers

Presentation given at ACS New Orleans Spring Meeting

As a result of the advent of internet technologies supporting participation on the internet via blogs, wikis and other social networking approaches, chemists now have an opportunity to contribute to the growing chemistry content on the web. As scientists an important skill to develop is the ability to succinctly report in a published format the details of scientific experimentation. The Royal Society of Chemistry provides a number of online systems to share chemistry data, the most well known of these being the ChemSpider database. In parallel the ChemSpider SyntheticPages (CSSP) platform is an online publishing platform for scientists, and especially students, to publish the details of chemical syntheses that they have performed. Using the rich capabilities of internet platforms, including the ability to display interactive spectral data and movies, CSSP is an ideal environment for students to publish their work, especially syntheses that might not support mainstream publication.



Challenging cajoling and rewarding the community for their contributions to online chemistry

Presentation given at ACS New Orleans Spring Meeting

Chemistry online is represented in various ways including publications, presentations, blog posts, wiki-contributions, data depositions, curations and annotations. Encouraging participation from the community to participate in and comment on the information delivered via these various formats would likely provide for a rich dialog exchange in some cases and improved data quality in others. At the Royal Society of Chemistry we have a number of platforms that are amenable to contribution. This presentation will provide an overview of our experiences in engaging the community to interact with our various forms of content and discuss new approaches we are utilizing to encourage crowdsourced participation.


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BlogSyn – The Ongoing Pursuit of Blogging Chemical Reactions

There is a new “synthetic blog” online..this one is Blog Syn. The site has a declared focus listed as “….a new chemical literature review site. We
don’t just discuss the methods, we put them to the test!” This joins the other synthetic chemistry blogs such as TotallySynthetic and OrgPrepDaily. There are likely MANY others!!! What would be ideal is if these were to be aggregated in some way. For sure they are federated…you can consider that Google does that for you. But they are heterogeneous in format, very different styles and, in terms of the contribution to a contributors career, they may have less traffic on a blog than on a platform designed for the publication of syntheses.

Prior to joining RSC those of us running the ChemSpider website discussed setting up an environment for people to publish their syntheses. ChemSpider for compounds and ChemSpider “Reactions” for reactions. We chatted about it looking like a blog. We never started the project though as there were enough things to do. What we did release was the ChemSpider Journal of Chemistry that was more of an online journal.

When RSC acquired ChemSpider and we showed up in Glasgow for our first conference we discuss at that conference our old idea of a reactions type blog. What we talked about was that it would be a place to expose chemical reactions, for online comments and feedback and a place for a reaction to be DOI’ed and therefore of value to a resume. Since ChemSpider was very capable we knew there was a way to integrate spectral data, movies and other multimedia. We started considering the transfer of aspects of the ChemSpider journal of chemistry into a synthetic reaction platform. We realized that what we were trying to do had already been achieved by the SyntheticPages group. We chatted with the scientists involved with that platform and decided it would be best to bring our efforts together. And so we did….

The result is ChemSpider SyntheticPages (CSSP). The story of CSSP is described here in a discussion with Peter Scott of the CSSP Editorial Board.

CSSP is well established. Some of the authors have almost 90,000 page views. Spectra are embedded directly from ChemSpider into the page and chemicals are marked up and linked out to the relevant pages on ChemSpider. People are willingly adding their comments. The authors are DOI’ed. The platform has been around almost 10 years at this time…using SyntheticPages as the original seed set and adding articles directly to CSSP later. We are averaging < 10 articles a month though! Mostly that is because people do not know what it is. Last week I gave a talk in the UK and most people in the room have not heard of CSSP. But there it is…likely a near ideal platform for publishing syntheses online. We are recognizing contributors at present with labcoats as part of our initial rewards and recognition program and hope that recognition will encourage further participation.

We encourage you to look at platforms such as Blog Syn as well as CSSP and consider contributing your syntheses to these online platforms. They can be valuable hosts for your data. There will likely be more that show up as chemists recognize the value of exposing their data online!  It would be great if you consider fitting your synthesis into the homogenizing template of CSSP even if you publish elsewhere. It makes for a cleaner micropublishing platform overall we find. In any case…continue your online synthesis exposure!!!!

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Posted by on January 21, 2013 in ChemSpider Syntheses, ChemSpider SyntheticPages