BAZOO

So much to do, so little time

Trying to squeeze sense out of chemical data

Solubility Queries and the Google Visualization API

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There was a FriendFeed dicussion on the use of RDF triples for representing the solubilty data generated by Jean-Claude and others as part of the ONS Solubility Challenge. Part of the discussion revolved around letting RDF novices easily perform queries of the data being collected.  Not knowing much about RDF, I took the raw data from the Google Docs and loaded it into a Postgres database and whipped up a simple query form.

The DB and form are nothing remarkable. But what is cool is that the Google Visualization API makes it really easy for me include charts and other visualizations very easily. For example, if you select “any” as the solvent and then select a solute, the form creates a table of solubilities of that solute in all the solvents it was measured in. A natural view of the data is to look at a bar chart of the solubilities across the various solvents.

Since my form is built using mod_python, it’s a simple matter to write out the Javascript to call the Google API. After some boilerplate code, all that needs to be done is to create a DataTable object, set the column types and names and then populate it. See here for example code, which I modified.

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var data = new google.visualization.DataTable();
data.addColumn(’string’, ‘Solvent’);
data.addColumn(’number’, ‘Conc (M)’);
data.addRows(5);
data.setValue(0, 0, ‘thf’);
data.setValue(0, 1, 1.23);
data.setValue(1, 0, ‘acetonitrile’);
data.setValue(1, 1, 2.34);

Once you have the data all stored, some more boilerplate code allows us to easily insert the chart into the final web page. Very neat!

(Of course, since these queries do not involve chemistry / cheminformatics, I could skip Python and Postgres and simply do the whole thing in Javascript, querying the Google Docs spreadsheet directly. This means that the results from the form would always be in sync with the Google Doc, but that’s for another evening)

Written by Rajarshi Guha

November 6th, 2008 at 3:39 am

Posted in software,visualization

Tagged with , ,

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  1. [...] 6, 2008 by Rajarshi Guha In a previous post, I described a simple web form to query and visualize the solubility data being generated as part [...]

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