An Introduction to JSpecView

Like chemical structures, X-Y graphical data such as NMRs, chromatograms, mass spectra, and IRs are a ubiquitous and essential part of the language of chemistry. Although many software tools have been developed for sharing and manipulating X-Y data, few of them are suited for use on the Web. This article, the first in a series, introduces one X-Y data tool that can be used with the Web, JSpecView.

Jean-Claude Bradley's introductory video gives a feel for what JSpecView is capable of. Another overview is available in the Chemistry Central JSpecView article written by JSpecView's project lead, Robert Lancashire. Here are some of the highlights:

• Displays full range of JCAMP-DX formats and protocols.
• Zoom in and out.
• NMR integration.
• Absorbance/Transmission toggle for IR spectra.
• Multiple plot overlap.
• Browser-scriptable with JavaScript.
• JDK 1.5 and above.

A number of JSpecView demonstrations are available. Some of the most illustrative include:

• N-ethylaniline 1H NMR and IR
• 4-chloroaniline interactive IR and vibrational modes
• GC headspace from coffee
• 1H NMR spectral assignment of aspirin
• 1H NMR, 13C NMR, and IR spectral assignment of aspirin
• Interactive peak table generation

JSpecView is Open Source software licensed under the LGPL. The SourceForge Project Page hosts the source code, documentation, and subversion repository.

Future articles will discuss JSpecView from the developer perspective, including ways to build, deploy, extend, and adapt it.