Sharing NMR data with jspecview

Published by MatTodd on 27 October 2007 - 12:34am
AttachmentSize
MA4-1-11.dx101.17 KB

Community 

general open research

Subject 

Request for Help

The need to share raw NMR data effectively brought up a small technical challenge, and there have been posts about this here and here. Using our transfer hydrogenation result as a random example, we thought we'd try jspecview, and the .dx file is attached to this post. We've been having problems with this, in that the attached is an FID, not the spectrum, and jspecview doesn't like it. Surely an FID is more useful/interesting? Surely it shouldn't matter?
Secondly jspecview seems to worry about where it's installed - directly on a c: drive is better than elsewhere, we've found. When I did get the program working on a sample spectrum, I couldn't do much beyond look at it and zoom in. I was not able to integrate manually, for example. Can jspecview handle 2D spectra? Any open alternatives for this?
I'm being a pedant - it's open source and in development. But I worry that if we're hoping organic chemists will adopt this tool more widely, e.g. for the routine analysis of supporting information to get away from pdf'd spectra, we need to greatly reduce our expectations of their computer literacy first.
Mat

Comments

jcbradley's picture

Mat - I recently posted about the JSpecView fix that became available October 9, 2007

http://usefulchem.blogspot.com/2007/10/jspecview-java-fix.html

These past 2 months have been difficult because of the Java problem. But everything is working fine now on UsefulChem and ChemSpider. I have been extremely happy with JSpecView on the whole for visualizing raw NMR data. You should be able to expand and integrate at will over a simple browser interface.

I'll ask my students to put it on our server to check if your dx file is good.