7.3: Spectroscopy Software

Spectral Viewers Jmol with JSpecView - <a href="http://jmol.sourceforge.net/">http://jmol.sourceforge.net/</a> - the best and most widely used online and offline spectral viewer. Browser plugin provides a lot of features for display of data and export in different formats (right mouse click the plugin to see options for viewing spectra and exporting data). Go to the links below to test out the functionality <a href="http://chemapps.stolaf.edu/jmol/jsmol/jsv.htm">http://chemapps.stolaf.edu/jmol/jsmol/jsv.htm</a> - drag and drop spectra viewing or search for molecules and display simulated spectra <a href="http://chemapps.stolaf.edu/jmol/jsmol/jsv_jme.htm">http://chemapps.stolaf.edu/jmol/jsmol/jsv_jme.htm</a> - draw a molecule and get simulated spectrum <a href="http://chemapps.stolaf.edu/jmol/jsmol/jsv_predict2.htm">http://chemapps.stolaf.edu/jmol/jsmol/jsv_predict2.htm</a> - same as the previous page but with 3D representation of molecular structure JCAMP Viewer - <a href="http://pslc.uwsp.edu/Viewers.shtml">http://pslc.uwsp.edu/Viewers.shtml</a> - web page looks old but software has been updated recently Flot JCAMP Viewer - <a href="http://webbook.nist.gov/chemistry">http://webbook.nist.gov/chemistry</a> - get from any page with spectra – requires web server SpeckTackle Javascript Viewer - <a href="https://bitbucket.org/sbeisken/specktackle">https://bitbucket.org/sbeisken/specktackle</a> - new on the scene – requires web server OpenSpectralWorks - <a href="http://scanedit.sourceforge.net/">http://scanedit.sourceforge.net/</a> SpekWin32 - <a href="http://effemm2.de/spekwin/index_en.html">http://effemm2.de/spekwin/index_en.html</a> OpenChrom - <a href="https://www.openchrom.net/">https://www.openchrom.net/</a> - primarily for chromatographic data but good for mas spectrometry as well ACD/Labs NMR Processor - <a href="http://www.acdlabs.com/resources/freeware/nmr_proc/index.php">http://www.acdlabs.com/resources/freeware/nmr_proc/index.php</a> - NMR Only MestreLabs MNova - <a href="http://mestrelab.com/software/mnova/">http://mestrelab.com/software/mnova/</a> - NMR Only ($) ChemDoodle - <a href="https://www.chemdoodle.com/">https://www.chemdoodle.com/</a> - reads all JCAMP files ($) Spectral Prediction nmrdb.org - <a href="http://www.nmrdb.org/">http://www.nmrdb.org/</a> NMR Shift DB Online - <a href="http://nmrshiftdb.nmr.uni-koeln.de/nmrshiftdb/">http://nmrshiftdb.nmr.uni-koeln.de/nmrshiftdb/</a> ChemDoodle - <a href="https://web.chemdoodle.com/demos/simulate-nmr-and-ms/">https://web.chemdoodle.com/demos/simulate-nmr-and-ms/</a> ACD/Labs iLabs - <a href="https://ilab.acdlabs.com/iLab2/">https://ilab.acdlabs.com/iLab2/</a> (limited online trial)
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Comments 1

Alex Williams (not verified) | Tue, 11/03/2015 - 12:38
Although it does cost, I believe MNova to be the best NMR software that is out there. It is really well produced, and its comparison tool will allow you to compare a predicted molecule to an experimental spectrum and tell you if there are any mismatched peaks. It even has a built in solvent database so it wont integrate peaks of said solvents!