Mistakes in literature spin system definitions

Analysis / Modeling
1

Hello, a few issues I believe I have found in the literatures’ spin system definitions. Perhaps this is known to some people but was not known to me. If I am mistaken, please let me know:

  1. In Table 1 in In vivo 1H MRS detection of cystathionine in human brain tumors - PMC for cystathionine, the geminal couplings are missing a negative sign I believe. Also the 2nd 3.07403 in group 6CH2 should be 3.14 (which is given correctly in the text later)
  2. In Table 1 in Quantification of in vivo 31P NMR Brain Spectra using LCModel - PMC JPα* −Pγ should instead be JPβ −Pγ

Anyways, correct versions of these metabolites are available in metabList (used for MARSS), which is now hosted on a repo to make it easier for people to get the latest version either for use in MARSS, or to copy to other similar programs’ format: GitHub - karllandheer/metabList: public repo for the most recent version of metabList (for MARSS simulations) · GitHub.

1 Like
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Hi @karllandheer,

This is super useful, thank you for taking the time to post it. Any chance you could stick a licence on it? Then all of us can abuse to our heart’s content.

Will

3

yes sorry about that, there’s a license now

1 Like
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Hi @karllandheer,

Thanks, really great idea to start this thread. I think I remember @admin mentioning there were potential inaccuracies in some other metabolites, (aspartate perhaps?) would be good to find out for sure.

Martin