As many of you will know we support the upload and display of analytical data associated with chemical structures on ChemSpider. In order to display the spectra we have made use of Bob Lancashire’s JSpecView tool. Bob is a member of our advisory group and not only provides excellent ongoing feedback to us about what’s on the database but also has been very active in uploading spectra onto the database. I’ve known Bob for a number of years and have worked with him for a long time to ensure optimal support of the JCAMP format in commercial products (while I was at ACD/Labs).

Bob has just published an article on Chemistry Central entitled “The JSpecView Project: an Open Source Java viewer and converter for JCAMP-DX, and XML spectral data files” The abstract is listed below. It gives an excellent overview of the JSpecView applet and provides much of the detail people have been inquiring from us as hosts of the applet.

Abstract

The JSpecView Open Source project began with the intention of providing both a teaching and research tool for the display of JCAMP-DX spectra. The development of the Java source code commenced under license in 2001 and was released as Open Source in March 2006. The scope was then broadened to take advantage of the XML initiative in Chemistry and routines to read and write AnIML and CMLspect documents were added. JSpecView has the ability to display the full range of JCAMP-DX formats and protocols and to display multiple spectra simultaneously. As an aid for the interpretation of spectra it was found useful to offer routines such that if any part of the spectral display is clicked, that region can be highlighted and the (x,y) coordinates returned. This is conveniently handled using calls from JavaScript and the feedback results can be used to initiate links to other applets like Jmol, to generate a peak table, or even to load audio clips providing helpful hints. Whilst the current user base is still small, there are a number of sites that already feature the applet. A tutorial video showing how to examine NMR spectra using JSpecView has appeared on YouTube and was formatted for replay on iPods and it has been incorporated into a chemistry search engine.

Stumble it!

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