Curators Perform Heroic Duties. They Should be Celebrated!

04 Oct

Recently there was a commentary made about the “highly curated data” on Wikipedia. To me curators are heroes. They are detail oriented, committed to the cause and simply “care”.

As a result of reading that post you saw me go off and check on Taxol, post a few comments and come out the other end of the work with a “more highly curated record” on Wikipedia.

Then I commented on there are better ways to ensure the quality of structure drawings than redrawing them…specifically dictionary look-up and optical structure recognition.

I don’t mind being taken to task on my opinions. As my late father said…”Opinions are like nostrils, everybody has them”. Okay, the body cavity was a little more south but you get the point. However, this opinion stirred me…

“If you wish to spend your life recording typos in chemical documents, I hope it is fulfilling.”

Now, sometimes when you are stirred emotionally, it helps to sit down and think about it.


So, I’ve thought about it… and I’m happy about where I’ve ended up.

My life IS fulfilling. I might need therapy for this particular passion but I DO actually enjoy checking typos in “documents” – of course our conversations are about chemical documents (structures) and I DO confess I like it. Why? I care about Quality.

When I see an acknowledgment that Wikipedia is highly curated and I know I have contributed to that I have a certain pride to having contributed to community science. Those of us cleaning up the historical record for others to benefit are doing a lot of the grunt work that others talk about being necessary and espouse the need for platforms to do so. You can throw a palette of colors and a brush on a floor but someone has to pick it up and do something with it. Platforms, tools, visions are great…we need thinkers but we also need doers. Doers are important and necessary and people who find typos in chemical documents likely do find it fulfilling. I’m a thinker and a doer. until I have experienced the challenges of curating historical records I do not feel I am sufficiently immersed in the challenge. Oh…there’s another nostril (opinion).

So, who are my heroes? Some of them in this domain are:

1) Barrie Walker, ChemSpider Advisory Group member and our KING OF QUALITY.

2) Ann Richards, EPA, founder of the DSSTox effort and quality guru extraordinaire. Ann and her team have taken on the task of assembling, from various sources (and of various quality levels), a public resource of incredible value to the Tox community. This paper explains in detail. With her fine eye for detail, commitment to detail (checking CAS numbers to the digit, stereochemistry of each bond and the accuracy of the chemical names) her databases are likely the cleanest and most highly curated databases from any government labs (no intention to offend others here and if your DB is as good as DSSTox you are my heroes too!) In particular I acknowledge Marti Wolf from Ann’s lab who has spent thousands of hours assembling data, “recording typos in chemical documents” and correcting them to the benefit of the community.

3) People like Peter Corbett. He really seems to care about what’s in a database and the quality of what’s there. He is discovering these issues by observation and checking. His careful eye, clearly necessary for the development of OSCAR, makes him a hero (I look forward to meeting him!)

4) The people I worked with at ACD/Labs in the database compilation office are heroes. This group of 10s of individuals over the years, have manually curated 100s of thousands of structures and associated properties (Physchem parameters, NMR shifts, name-structure pairs). They have done it with a fine eye. THEIR efforts were the basis of what led to industry leading NMR prediction algorithms which were used recently to provide feedback to the Blue Obelisk team member, Christoph Steinbeck, to help clean up errors in the NMRSHIFTDB. While others were attacking the open data effort those of us concerned with the details helped curate the data.

5) The curators at CAS, at MDL (now Symyx), at GVKBio, and in software houses and labs all over the world who manually curate data, and, from their experience, build robots to help their processes and improve the data for all.

For all of you who wish to spend your life recording typos in chemical documents, it is likely very fulfilling if you care about quality.

I find it fulfilling. It’s a necessary part of understanding the problem. Quality is hard to define. But, we’ve been challenged on the quality of our science on ChemSpider enough. We’ve been challenged for sodium chloride dimers and shown it’s valid science. We’ve been challenged for logP prediction of Calcium Carbonate and had an industry great acknowledge our attention to detail. We’ve been challenged on inorganic chemistry and compared ourselves to others.

We Monkeys have been told to close the gates of ChemZoo. We didn’t. Instead we are doing great things for the community I hope. We have opened up a series of services that the Open Access world likes (specifically the Blue obelisk players..), we are donating our database to PubChem shortly, and we are working with some of the best people on our advisory group to satiate their needs. It’s pretty damn fulfilling.

* I will acknowledge that the comment “If you wish to spend your life recording typos in chemical documents, I hope it is fulfilling.” is removed from the context of the entire post. So read the post. Then read all the others I’ve mentioned. I made my interpretation of the comment based on the ongoing flavor. Maybe my nostril was clogged…


About tony

Antony (Tony) J. Williams received his BSc in 1985 from the University of Liverpool (UK) and PhD in 1988 from the University of London (UK). His PhD research interests were in studying the effects of high pressure on molecular motions within lubricant related systems using Nuclear Magnetic Resonance. He moved to Ottawa, Canada to work for the National Research Council performing fundamental research on the electron paramagnetic resonance of radicals trapped in single crystals. Following his postdoctoral position he became the NMR Facility Manager for Ottawa University. Tony joined the Eastman Kodak Company in Rochester, New York as their NMR Technology Leader. He led the laboratory to develop quality control across multiple spectroscopy labs and helped establish walk-up laboratories providing NMR, LC-MS and other forms of spectroscopy to hundreds of chemists across multiple sites. This included the delivery of spectroscopic data to the desktop, automated processing and his initial interests in computer-assisted structure elucidation (CASE) systems. He also worked with a team to develop the worlds’ first web-based LIMS system, WIMS, capable of allowing chemical structure searching and spectral display. With his developing cheminformatic skills and passion for data management he left corporate America to join a small start-up company working out of Toronto, Canada. He joined ACD/Labs as their NMR Product Manager and various roles, including Chief Science Officer, during his 10 years with the company. His responsibilities included managing over 50 products at one time prior to developing a product management team, managing sales, marketing, technical support and technical services. ACD/Labs was one of Canada’s Fast 50 Tech Companies, and Forbes Fast 500 companies in 2001. His primary passions during his tenure with ACD/Labs was the continued adoption of web-based technologies and developing automated structure verification and elucidation platforms. While at ACD/Labs he suggested the possibility of developing a public resource for chemists attempting to integrate internet available chemical data. He finally pursued this vision with some close friends as a hobby project in the evenings and the result was the ChemSpider database ( Even while running out of a basement on hand built servers the website developed a large community following that eventually culminated in the acquisition of the website by the Royal Society of Chemistry (RSC) based in Cambridge, United Kingdom. Tony joined the organization, together with some of the other ChemSpider team, and became their Vice President of Strategic Development. At RSC he continued to develop cheminformatics tools, specifically ChemSpider, and was the technical lead for the chemistry aspects of the Open PHACTS project (, a project focused on the delivery of open data, open source and open systems to support the pharmaceutical sciences. He was also the technical lead for the UK National Chemical Database Service ( and the RSC lead for the PharmaSea project ( attempting to identify novel natural products from the ocean. He left RSC in 2015 to become a Computational Chemist in the National Center of Computational Toxicology at the Environmental Protection Agency where he is bringing his skills to bear working with a team on the delivery of a new software architecture for the management and delivery of data, algorithms and visualization tools. The “Chemistry Dashboard” was released on April 1st, no fooling, at, and provides access to over 700,000 chemicals, experimental and predicted properties and a developing link network to support the environmental sciences. Tony remains passionate about computer-assisted structure elucidation and verification approaches and continues to publish in this area. He is also passionate about teaching scientists to benefit from the developing array of social networking tools for scientists and is known as the ChemConnector on the networks. Over the years he has had adjunct roles at a number of institutions and presently enjoys working with scientists at both UNC Chapel Hill and NC State University. He is widely published with over 200 papers and book chapters and was the recipient of the Jim Gray Award for eScience in 2012. In 2016 he was awarded the North Carolina ACS Distinguished Speaker Award.
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Posted by on October 4, 2007 in Purpose and People, Quality and Content


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