Archive for the ‘Nuclear magnetic resonance’ Category

Providing Access to a Million NMR Spectra via the web   Leave a comment

This presentation was given at the ACS Denver meeting on March 22nd 2015 in a CHED Division symposium Providing Access to a Million NMR Spectra via the web Antony Williams, Alexey Pshenichnov, Peter Corbett, Daniel Lowe, Carlos Coba Access to large scale NMR collections of spectral data can be used for a number of purposes […]

Teaching analytical spectroscopy using online spectroscopic data #ACSsanfran   1 comment

My first talk of three on August 11th 2014 at the ACS San Francisco meeting Teaching analytical spectroscopy using online spectroscopic data The teaching of spectroscopy can be a complex and challenging task. The Royal Society of Chemistry has been developing online resources for a number of years that provide access to analytical data as […]

Applying RSC cheminformatics skills to support the PharmaSea project at #ACSsanfran   Leave a comment

This is the first presentation I gave at the ACS meeting in San Francisco on Sunday morning (August 8th) in the CINF Natural Products session. Applying Royal Society of Chemistry cheminformatics skills to support the PharmaSea project The collaborative project PharmaSea brings European researchers to some of the deepest, coldest and hottest places on the […]

Being ignored during the review process and how I would address issues in a paper today   Leave a comment

MOST people who are reading this blog post have likely performed peer review over the years. I have reviewed a lot of manuscripts over the years. It has changed a lot over the past decade in many ways. A couple of examples of how things have changed for me 1) More requests to review papers […]

The involvement of RSC with PharmaSea and a new antibiotics search to focus on the sea bed   Leave a comment

A nice article went out today on the BBC News site regarding the work that the PharmaSea project would be undertaking…to find new classes of antibiotics deep in the ocean. The RSC is involved in the project as a result of our skills in hosting chemicals in a publicly accessible database as well as integrating […]

Posted February 16, 2013 by tony in Nuclear magnetic resonance, PharmaSea, Vision

Our article Structure Revision of Asperjinone Using Computer-Assisted Structure Elucidation Methods   Leave a comment

Our article “Structure Revision of Asperjinone Using Computer-Assisted Structure Elucidation Methods”, is now available on the Journal of Natural Products website here. This was a long time coming…almost a year in the review process and iterations. I continue to see the reports from many publishers about how fast articles are published but my experience in […]

Our Contributions to the Literature Regarding Computer-Assisted Structure Elucidation   6 comments

When writing a publication how many of us conduct complete literature searches? For those of us who do not have access to Scifinder how are we finding our literature? Probably through Google Scholar? When I write a paper I admit that some of my searches may be less than complete but I do try and […]

Teaching NMR Spectroscopy Using Online Resources from the Royal Society of Chemistry   1 comment

This presentation was just given at the ACS meeting in San Diego… The Royal Society of Chemistry hosts an online resource, ChemSpider, as a structure centric database for chemists linking over 25 million chemicals to 400 internet sites. As a crowdsourced environment members of the chemistry community can deposit spectral data to the database. Almost […]

Our book published Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation   3 comments

Almost two years of work, a collaboration and friendship developed over many years of my tenure at Advanced Chemistry Development (with Mikhail Elyashberg and Kirill Blinov), a story about a decade of work to develop what we believe is the world’s premier Computer Assisted Structure Elucidation software, and multiple iterations later, our book is now at the […]

Who Could Participate in #NMRCAVES   Leave a comment

I recently posted about the project that will become known as NMRCAVES, NMR Computer-Assisted Verification and Elucidation Systems. This will be a workshop to be held at SMASH. There will be no workshop without two essential ingredients: participants and data. The participants will need to be willing participants to work with us with their software, […]

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