Hi All,
I could not get much useful information from the links (maybe they
have been taken down), but I think Yael raises an important point. It
is crazy in this age that we should still be relying on NMR data in
the tabular form commonly reported in organic chemistry journals.
However, I don't think that institution-run databases are the answer.
Journals are the answer.
There are effectively only 3 data formats for NMR data from the major
manufacturers plus a couple of other common formats. All are readable
by common NMR processing software (MestreNova, ACDLabs and the like).
The average 1D NMR data file is no larger than a fairly complicated
figure in a paper. It should therefore be a requirement that when a
new compound is reported in an org chem journal, the raw proton and
carbon FID files are provided as part of the electronic supplementary
information. Not a spectrum that has been carefully doctored up, but
the raw data so that anyone else can download it and look at it as
they see fit. It is amazing how much additional information is
available there compared to the tabular report, not least of which is
a ready assay of organic purity. More importantly, if you want to
revisit the data, you are then working from the raw data, not somebody
else's (less than impartial?) interpretation of it. And the
advantages to people working on databases would be immense. I know
that many journals now require a processed spectrum (as ESI) in
addition to a tabular report in the text, but the ability to lodge the
raw FID as well as (or even instead of) the processed spectrum would
be a real step forward. (There is not even a significant overhead to
producing the file - just zip or tar the data directory and send it).
The NMR community has really missed a trick here. There is no longer
any technical reason for not doing this. We are quite lucky in that
the limited number of available data formats (and their stability!)
makes it entirely feasible. We just need to convince the journal
editors. Unfortunately, the editors of Org Chem journals tend not to
be NMR jocks.
If anyone has any ideas how to promote this I would be very grateful
if they would share them.
Regards,
Alan.
Alan Kenwright
Reader in Spectroscopy
Chemistry Department
Durham University
On 14 Nov 2010, at 11:58, Yael Balazs wrote:
> Hello spinlanders,
>
> Quite likely that I'm behind the times and out of the loop - but I
> just noticed
> Imperial College's SPECTRA D-space NMR repository:
> https://spectradspace.lib.ic.ac.uk:8443/spectranmr/submission
> via a "interactive table" link from a 2010 science article
> (also cool: http://www.sciencemag.org/feature/data/1181771/)
>
> For those who haven't seen it, also check out the explanatory page
> with
> chemistry deposition tools (3. NMR Spectroscopy).
>
> In my "NMR database - venting" post of February 2007, such a tool is
> exactly
> what I had in mind.
> A place where a journal reader could view the data from which the o-
> chem journal
> style abbreviation was culled.
>
> I'd like to extend my admiration and kudos to the developers of the
> SPECTRa
> site. I'm looking forward to hearing about and seeing more such
> sites in the
> future!
>
> Best regards,
> Yael
>
> --
> Yael S. Balazs, Ph.D. http://schulich.technion.ac.il/mrc
> NMR Facility Manager phone: +972-4-829-3748
> Schulich Faculty of Chemistry fax: +972-4-829-5703
> Technion - Israel Institute of Technology
> Haifa, Israel 32000 email: balazs_at_technion.ac.il
>
Received on Sun Nov 14 2010 - 23:45:31 MST