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August 24, 2019

Problem with loading NMR Spectra Log Out | Topics | Search
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WebMO Support Forum » Bug Reports » WebMO Version 15.X » Problem with loading NMR Spectra « Previous Next »

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Patrick Avery
Unregistered guest
Posted on Thursday, April 28, 2016 - 4:42 pm:   

Hi there,

According to the webmo files, it is version "16.0.005e", but I don't see that version as a possibility for bug reports on this forum. Basically, some of my students are running NMR spectra that involve metal complexes. For some reason, in the NMR output on webmo, it does not read the metal isotropic shift. In addition, if they click on the magnifying glass, the program does nothing. I think this is related to the metal not showing up in isotropic shift list, but I'm not entirely sure. Anyways, I have a tarball of one of the cases and can send it via email if you'd like.

Thanks,
Patrick
Patrick Avery
Unregistered guest
Posted on Saturday, April 30, 2016 - 12:08 am:   

I have gathered more information to the bug that you will probably find helpful. Here is an example of where the parser fails:

SCF GIAO Magnetic shielding tensor (ppm):
1 Fe Isotropic =-17317.9463 Anisotropy = 887.6207


This is in the Gaussian output file from an NMR calculation. Please note that there is no space between = and the - sign. This causes problems for the subroutine "parse_gaussian_nmr_shifts" in "parse_gaussian.cgi" because it assumes that there is a space between the "=" and "-" sign.

This results in the output.properties file printing out something like this:

"Absolute NMR Shifts=,,,:"

and I think this consequently results in the NMR spectra failing to load. It has been a cause of frustration for some of my students. Please look into fixing the parser. I realize Gaussian may be at fault as well for not being consistent with the space.
JR Schmidt
Moderator
Username: Schmidt

Post Number: 504
Registered: 11-2006
Posted on Saturday, April 30, 2016 - 8:48 am:   

In parse_gaussian.cgi, the parse_gaussian_nmr subroutine, change the relevant line to:

/(\S+)\s+(\S+)\s+Isotropic\s*=\s*(\S+)\s+Anisotropy\s*=\s*(\S+)/;

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