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The Open Notebook Science Melting Point Data Book

12 Aug

Over the past few weeks I have been collaborating with JC Bradley and Andy Lang to develop a curated source of melting point data. JC, as usual, has eloquently detailed the story to this point over on his blog. The findings to date have been fascinating and I won’t retell them on this blog. I recommend these posts from JC Bradley read in order…they tell the bulk of the story spread over a number of months. Fascinating reading in terms of quality, cross validation of data and errors in the data sources.

Chemical Information Validation Results from Fall 2010

Alfa Aesar melting point data now openly available

Validating Melting Point Data from Alfa Aesar, EPI and MDPI

Open Modeling of Melting Point Data

More Open Melting Points from EPI and other sources: on the path to ultimate curation

The quest to determine the melting point of 4-benzyltoluene

More on 4-benzyltoluene and the impact of melting point data curation and transparency

The 4-benzyltoluene melting point twist

Rapid analysis of melting point trends and models using Google Apps Scripts

 

My role has been to help out with the processing of data, curating data using some of the procedures developed while reviewing data over the past few years, and helping to source data. It’s been a great collaboration but JC and Andy have done the heavy lifting…and done it well!

The work has culminated in the release of a book to both Nature Precedings and available via Lulu as JC has described here. As he said “Now that the book has been accepted by Nature Precedings, it provides a convenient mechanism for citation via DOI, a formal author list, version control, etc. The book is also now available from LuLu.com either as a free PDF download or a physical copy. Because the book runs 699 pages (it covers 2706 unique compounds) the lowest price we could get is $30.96,
which just covers printing and shipping.” It will be interesting to see whether people buy the book or simply go electronic. Time will tell.

Our Melting Point Data Book

 

 

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 (www.chemspider.com). 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 (http://www.openphacts.org), 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 (http://cds.rsc.org/) and the RSC lead for the PharmaSea project (http://www.pharma-sea.eu/) 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 https://comptox.epa.gov, 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.

One Response to The Open Notebook Science Melting Point Data Book

  1. Jean-Claude Bradley

    August 12, 2011 at 9:47 am

    Thanks for all your help with this Tony!

     

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