Hi Catherine
I would really need to know where the result is different that would give
an idea where the differences in the workflow could be.
One potential difference is linear prediction. If Me_mod is set to LPFC or
similar then linear prediction is used. This happens before apodization or
zero filling. Apodization is over acquired and predicted points.
Clemens
On 11/4/2024 13:25, Catherine Deborde via groups.io wrote:
Hi Gary,
Thank you for your advice and information.
My colleague wants to reproduce the same processing as the xfb command using
a python script using nmrglue, but the result is different from TopSpin.
His objective is to produce a workflow from FID to quantitative data without
TopSpin processing.
Thanks again,
Catherine
Hi
Essentially XFB does the following on each dimension
1. Window function
2. Zero fill
3. Fourier transform
4. Phase correct
Possibly with the addition of bells and whistles like linear prediction and
water suppression by convolution [there are lots of flags]
There is another thing you have to allow for the jres spectra: they have a
45 degree tilt which has to be removed…
This is done via the tilt command you may also want to to symmetrise with symj
An example of processing is in the au macro folder in proc_jres as a macro
And there is a good paper on jres here
https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/epdf/10.1002/pca.1186
For a much more nuts and bolts approach to nmr data processing I would have
a look at nmrpipe, topspin is quite prescriptive in the way it expects you
to process spectra…
Nmrpipe: https://www.ibbr.umd.edu/nmrpipe/install.html
Hope that helps
regards
Gary
Dr Gary S Thompson NMR Facility Manager
CCPN CoI & Working Group Member
Wellcome Trust Biomolecular NMR Facility
School of Biosciences, Division of Natural Sciences
University of Kent, Canterbury, Kent, England, CT2 7NZ
☎:01227 82 7117
✉️: g.s.thompson_at_kent.ac.uk
orchid: orcid.org/0000-0001-9399-7636
==========================
==========================
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Clemens Anklin Ph.D. Vice President
Bruker BioSpin NMR Applications & Training
15 Fortune Drive NEW Phone: 978-313-5NMR(5667)
Billerica MA 01821 twitter: _at_canklin
web: http://www.bruker.com
e-mail: clemens.anklin_at_bruker.com
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Received on Mon Nov 04 2024 - 17:53:15 MST