I am trying to identify hydrophilic metabolites from 13C 1D and 1H-13C 2D NMR spectra (I can also have access to 1d 1H). I have come across rNMR but I am not being successful in creating a peak list that the madison metabolomics consortium database could find some hits from. I would really appreciate it if you have any suggestions to improve the use of rNMR or suggest any other software for this purpose.
For 1D spectra you can try Chenomx software (http://www.chenomx.com) and always it is worthy to look into human metabolome database. Sometimes you can even download spectrum and overlay it with your own to make identification possible.
You may be also interested in following paper dealing with quantification of urine metabolites using 2D NMR. http://pubs.acs.org/doi/abs/10.1021/ac801627c
I double the answer for Chenomx and a paper by Teresa Fan called Metabolite profiling by one-and two-dimensional NMR analysis of complex mixtures. Progress in Nuclear Magnetic Resonance 1996 can be useful.
Today I came across a site where you have many common metabolites sorted by name or chemical shift: http://www.utsouthwestern.edu/education/medical-school/departments/airc/tools-references/chemical-shifts/chemical-shifts-sorted-by-shift-value.html Other useful site besides www.hmdb.ca is Biological Magnetic Resonance Databank www.bmrb.wisc.edu
Many thanks for your help. If you come across something else I will be very grateful if you could share it.
The new version of MestreNova 9.0 is one of the best options for this type of task
I also have used and like Chenomx. I have no experience with MestreNova so I cannot compare them.
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