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