Re: [Cdk-devel] Fwd: Molekuelmassen in NMRShiftDB?

[Stefan K. <ste...@un...>]

Am Friday 17 December 2004 10:36 schrieb E.L. Willighagen:
> On Friday 17 December 2004 10:24, Stefan Kuhn wrote:
> > I just got the attached email. It basically says that molecular weigh=
ts
> > in NMRShiftDB (which are calculated by MFAnalyser) are wrong (e. g.
> > 208.006 instead of 209.0718 for C8H10O2Cl2). I checked this and found
> > that the weight in NMRShiftDB is indeed the one you get using weights
> > from isotopes.xml. Could anybody comment on this? Chemists please.
>
> MFAnalyser is using the major isotope mass only, instead of mass of one
> mole of isotope mixture used on periodic tables.

Clear answer. Thanks a lot! Question: Is it OK to use this method? Or sho=
uld=20
we think about having a calculation like on periodic tables? I think abou=
t=20
applications like the mass search in NMRShiftDB, I think people expect th=
e=20
"normal" masses for this.
Stefan

>
> Egon

--=20
Stefan Kuhn M. A.
Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de)
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