Thursday, August 18, 2011

Patrick Ndungu talk at Drexel on Nanotechnology

One of my former Ph. D. students, Patrick Ndungu (now at University of KwaZulu Natal, South Africa) will be speaking at Drexel University on Friday August 19, 2011 at 12:30 in Disque 109.

Some Interesting Perspectives on the Integration of Nanomaterials with Energy and Water Treatment Technologies

As part of various key concerns in a developing economy, clean energy and access to potable water are an integral part of most strategic visions for sustainable socio-economic development. Of particular interest is the search for greener energy solutions that includes R&D into hydrogen energy technologies, and devices that utilize solar energy. Whilst clean water concerns centre on indigenous, cost-effective, and relatively simple technologies that can be easily deployed in remote or off-grid areas. Within this framework, this presentation will look at the evolution of a select body of work that has focused on the integration of carbon Nanomaterials into systems for hydrogen storage, fuel cells, and photo-catalytic materials for water treatment.

Wednesday, August 17, 2011

Google Apps Scripts Workshop at Drexel University

Andrew Lang will be in Philadelphia next week and we will be running a workshop on Leveraging Google Spreadsheets with Scripts for Research and Teaching. Now that our institution is no longer providing Microsoft Office for students in the fall term, it seems like a good time to explore converting some assignments and projects relying on Excel to freely available Google Spreadsheets. (Resources available here)
Andrew Lang (Department of Mathematics at Oral Roberts University) and Jean-Claude Bradley (Department of Chemistry at Drexel University) will host a workshop on Google Apps Scripts from 10:30 to 12:00 on Tuesday August 23, 2011 at the Hagerty Library in room L13C. They will demonstrate how users with no programming experience can easily add functions and drop-down menus to a Google Spreadsheet. Some chemistry examples will be detailed, such as inter-converting compound identifiers (common name, SMILES, CAS number, etc.) and reporting properties (melting points, solubility, density, etc.) with a single click. Participants are encouraged to suggest applications in other fields to explore during the workshop.

Thursday, August 11, 2011

Open Melting Point Collection Book Edition 1

Several months of work through a collaboration between myself, Andrew Lang, Antony Williams and Evan Curtin have culminated in the publication of an Open Melting Point Collection Book. Like our other books on solubility and Reaction Attempts, the conversion from a database format to a PDF has several advantages.

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 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.

Even though we have melting points for about 20,000 unique compounds, most of these are from single sources. Unless we can get another major donation of melting points (not using any of the sources we already have), progress in curating single values manually will take time.

As described in the abstract:
This book represents a PDF version of Dataset ONSMP029 (2706 unique compounds, 7413 measurements) from a project to collect and curate melting points made available as Open Data. This particular collection was selected from the application of a threshold to favor the likelihood of reliability. Specifically, the entire range of averaged values for a data point was set to 0.01 C to 5 C, with at least two different measurements within this range. Measurements were pooled and processed from the following sources: Alfa Aesar, MDPI, Bergstrom, PhysProp, DrugBank, Bell, Oxford MSDS, Hughes, Griffiths and the Chemical Information Validation Spreadsheet. Links to all the information sources and web services are available from the Open Melting Point Resource page:

This filtering of double validated melting point measurements within a range of 5C is an attempt to provide a "reasonably" good source, It is imperative to understand that this is not a "trusted source" - as I've mentioned several time there is no such thing. However, since absolute trusted sources do not exist, this double validated dataset of 2706 compounds is probably the best we can do for now. In fact, use of this double validated to build melting point model has led to some excellent models, which are far superior to models constructed from the entire database of 20,000 compounds.

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