http://depth-first.com/articles/2008/01/22/an-introduction-to-jspecview en-us 40 Walking the Web of Chemical Informatics <p><center><object width="425" height="355"><param name="movie" value="http://www.youtube.com/v/_mlXCqhOC7o&amp;rel=1"></param><param name="wmode" value="transparent"></param><embed src="http://www.youtube.com/v/_mlXCqhOC7o&amp;rel=1" type="application/x-shockwave-flash" wmode="transparent" width="425" height="355"></embed></object></center></p> <p>Like <a href="http://depth-first.com/articles/2007/11/27/chemwriter-chemical-structures-and-the-web">chemical structures</a>, 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, <a href="http://jspecview.sourceforge.net/">JSpecView</a>.</p> <p>Jean-Claude Bradley's introductory video gives a feel for what JSpecView is capable of. Another overview is available in the <a href="http://dx.doi.org/10.1186/1752-153X-1-31">Chemistry Central JSpecView article</a> written by JSpecView's project lead, Robert Lancashire. Here are some of the highlights:</p> <ul> <li><p>Displays full range of <a href="http://www.iupac.org/standing/cpep/wp_jcamp_dx.html">JCAMP-DX</a> formats and protocols.</p></li> <li><p>Zoom in and out.</p></li> <li><p>NMR integration.</p></li> <li><p>Absorbance/Transmission toggle for IR spectra.</p></li> <li><p>Multiple plot overlap.</p></li> <li><p>Browser-scriptable with JavaScript.</p></li> <li><p>JDK 1.5 and above.</p></li> </ul> <p>A number of <a href="http://jspecview.sourceforge.net/">JSpecView demonstrations</a> are available. Some of the most illustrative include:</p> <ul> <li><p><a href="http://wwwchem.uwimona.edu.jm/spectra/JSpecView/sample/sample1.html">N-ethylaniline 1H NMR and IR</a></p></li> <li><p><a href="http://wwwchem.uwimona.edu.jm/spectra/JSpecView/iranim/pclanilineJ/pclaniline.html">4-chloroaniline interactive IR and vibrational modes</a></p></li> <li><p><a href="http://wwwchem.uwimona.edu.jm/spectra/JSpecView/gcms/coffee/index.html">GC headspace from coffee</a></p></li> <li><p><a href="http://wwwchem.uwimona.edu.jm/spectra/JSpecView/nmranim/aspirinJ/aspirin.html">1H NMR spectral assignment of aspirin</a></p></li> <li><p><a href="http://wwwchem.uwimona.edu.jm/spectra/JSpecView/combo/acetophenoneJ/acetophenone.html">1H NMR, 13C NMR, and IR spectral assignment of aspirin</a></p></li> <li><p><a href="http://wwwchem.uwimona.edu.jm/spectra/JSpecView/combo/PeakTable/PeakTable.html">Interactive peak table generation</a></p></li> </ul> <p>JSpecView is Open Source software licensed under the <a href="http://opensource.org/licenses/lgpl-license.php">LGPL</a>. The <a href="http://sourceforge.net/projects/jspecview/">SourceForge Project Page</a> hosts the source code, documentation, and subversion repository.</p> <p>Future articles will discuss JSpecView from the developer perspective, including ways to build, deploy, extend, and adapt it<span class="Z3988" title="ctx_ver=Z39.88-2004&amp;rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&amp;rft.aulast=&amp;rft.aufirst=&amp;rft.au=+ &amp;rft.title=&amp;rft.atitle=&amp;rft.date=&amp;rft.volume=&amp;rft.issue=&amp;rft.spage=&amp;rft.genre=article"></span>. <span style="font-style: italic;"></p> Tue, 22 Jan 2008 11:14:00 +0000 urn:uuid:b56de18a-79a6-43ec-a422-e7288b9c74a9 Rich Apodaca http://depth-first.com/articles/2008/01/22/an-introduction-to-jspecview Tools jspecview xydata java applet