...but it does seem to be the case that analysis guesses incorrectly that the carbon referencing is off for data from spectrometers that have been set up with 13C correctly referenced.
Dr. Brian O. Smith --------------------------- Brian Smith at glasgow ac uk
Institute of Molecular, Cell and Systems Biology & School of Life Sciences,
College of Medical, Veterinary & Life Sciences,
Joseph Black Building, University of Glasgow, Glasgow G12 8QQ, UK.
Tel: 0141 330 5167/6459/3089
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The University of Glasgow, charity number SC004401
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From: CcpNmr software mailing list [[log in to unmask]] on behalf of Wayne Boucher [[log in to unmask]]
Sent: 08 October 2015 08:39
To: [log in to unmask]
Subject: Re: Bruker 13C indirect calibration (from DSS)
Hello,
Wim (the expert on these matters) says:
"It’s not because of TSS, it’s the IUPAC conversion factor from H to C, probably. So proton referenced to DSS, but then the Bruker conversion to carbon, not the IUPAC one.”
Wayne
> On 7 Oct 2015, at 09:48, Andrey Shernyukov <[log in to unmask]> wrote:
>
> Hello,
> When opening the Bruker spectra following window appears (Analysis2.4.2 and early):
> "Reset Referencing?
> Carbon Referencing out by 2.671
> Referencing was to TMS rather than DSS"
>
> However, the spectra have been calibrated correctly.
>
> The code that checks it ( ExperimentBasic.py | # check for misreferencing ) uses parameters "baseFrequency", which is equivalent to Bruker "basic transmitter frequency", rather than right Bruker processing parameters "Spectrometer Frequency".
>
> Why?
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